NSC 112541 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9132 -0.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 -2.6787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -2.6787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -2.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 2.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 3.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 3.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 1.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 1.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 -0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -3.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -4.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 4.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 2 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 M END > 112541 > 14304-66-6 > 410121, 26664648 > C18H16N2O2 > 292 $$$$ NSC 112547 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.7757 4.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 3.6603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 5.9103 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 3.6603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 4.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 1.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 4.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 1.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -1.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -3.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -3.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -5.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 -1.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 -3.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -6.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 -3.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 -5.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7757 1.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 0.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 M END > 112547 > 410127, 93577085 > C16H14N2O2S > 298 $$$$ NSC 112965 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 -5.8457 -0.1500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8456 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8456 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 2.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 4.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 M END > 112965 > 410398, 93577110 > C16H14FNO2 > 271 $$$$ NSC 116640 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 -2.7225 -0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 -0.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 2.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 4.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 4.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -2.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 -3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 -4.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -3.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 -4.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 -2.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 -5.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 -5.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 -0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 0.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 21 22 2 0 0 0 0 23 24 3 0 0 0 0 M END > 116640 > 412471, 26664609 > C20H13N3 > 295 $$$$ NSC 116644 CML DOM 09012009462D 22 25 0 0 0 0 0 0 0 0999 V2000 -0.1824 -0.6449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 -0.1814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 2.4868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 4.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 4.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 1.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 1.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -0.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -2.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 -2.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -3.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -4.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 -3.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -5.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 -5.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 3 12 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END > 116644 > 13226-09-0 > 412475, 26664611 > C19H14N2 > 270 $$$$ NSC 117197 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -5.2150 -1.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9160 1.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 3.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 -1.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 2.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 1.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 -2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 2.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 -0.9308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 1.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 1.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -0.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 -2.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -3.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 -2.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9160 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 -2.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 20 2 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 117197 > 21943-52-2 > 412772, 26666820 > C14H13N5O3 > 299 $$$$ NSC 117446 CML DOM 09012009462D 18 18 0 0 0 0 0 0 0 0999 V2000 0.6208 2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 0.6293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 0.6293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0562 -3.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 -3.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 0.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 3.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 3.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 -1.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 -1.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 -4.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 -4.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 4.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 117446 > 59712-82-2 > 412958, 93577231 > C11H19NO4S > 261 $$$$ NSC 117908 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.7834 1.2901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -1.0337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 0.8153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 -0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 -1.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 -2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4758 0.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -0.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 -1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 -1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -2.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 2.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 2.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 117908 > 22258-76-0 > 413300, 93577252 > C15H14N2S2 > 286 $$$$ NSC 118628 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 0.6186 -3.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5157 -0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5157 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 2.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 2.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 2.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 2.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 10 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 118628 > 413699, 93577266 > C16H16O5 > 288 $$$$ NSC 119805 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 4.5466 -2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -4.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -4.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -5.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 1.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 1.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 4.1932 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6495 3.4432 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9486 5.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.3068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -1.0568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -5.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > 119805 > 414443, 93577314 > C16H13N3O3 > 295 $$$$ NSC 120631 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 0.6650 1.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 2.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 -0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5311 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8302 -1.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5311 -3.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 2.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 3.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 120631 > 22219-63-2 > 415012, 26666817 > C15H14O4 > 258 $$$$ NSC 120913 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.2488 -2.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 0.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 0.1185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -2.1315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -3.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -2.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 -1.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 -1.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 -1.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 1.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 4.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 120913 > 415225, 93577399 > C14H18N2O3 > 262 $$$$ NSC 120961 CML DOM 09012009462D 20 20 0 0 0 0 0 0 0 0999 V2000 1.8242 1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 -0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 -1.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 -1.1291 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.9700 -0.3791 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6710 -2.6291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 3.3709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 2.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 0.0949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 -0.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 -1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -2.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 2 8 1 9 -1 M END > 120961 > 415256, 26664626 > C14H20N2O4 > 280 $$$$ NSC 121268 CML DOM 09012009462D 20 23 0 0 0 0 0 0 0 0999 V2000 1.3362 -0.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 1.9680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 3.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 2.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8600 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8600 -1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -2.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 -2.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 -2.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4581 -1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 121268 > 415445, 26664574 > C16H20N2O2 > 272 $$$$ NSC 122253 CML DOM 09012009462D 22 27 0 0 0 0 0 0 0 0999 V2000 -2.3486 -3.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 -1.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 2.7477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 -0.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -0.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 -1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 -2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 -2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 2.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 17 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 M END > 122253 > 416023, 93577455 > C18H14N2O2 > 290 $$$$ NSC 125344 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -4.3374 -2.2611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 0.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 2.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 3.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 2.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 -0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 -0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 -0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 -1.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 -1.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 -1.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 -2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 2.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 -3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 M END > 125344 > 28136-94-9 > 417713, 99355946 > C15H17ClO3 > 281 > .alpha.-Chlorosantonin Naphtho[1,2-b]furan-2,8(3H)-dione, 7-chloro-3a,4,5,9b-tetrahydro-3,5a,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]- Eudesma-1,4-dien-12-oic acid, 2-chloro-6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, (11S)- $$$$ NSC 125605 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0684 -2.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -0.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 1.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 4.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -4.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -2.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -5.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -2.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 -4.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 -2.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -0.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 0.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9655 1.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2645 2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 M END > 125605 > 33227-84-8 > 417931, 99355959 > C14H15N3O2 > 257 $$$$ NSC 126224 CML DOM 09012009462D 19 19 0 0 0 0 0 0 0 0999 V2000 1.1447 0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 -1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 -0.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 -0.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 0.7521 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6053 2.0511 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8553 0.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 2.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 3.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -0.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 2.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 3.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 -0.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 -1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > 126224 > 65974-52-9 > 418247, 26664573 > C12H11NO6 > 265 $$$$ NSC 127886 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 -4.1310 2.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 2.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 3.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 1.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 3.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 1.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 -1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 1.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7552 -2.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 -3.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -4.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 -1.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 127886 > 419380, 99356010 > C14H18N2O4 > 278 > Ethyl 2-cyano-3-imino-3-(2-oxooctahydro-1-benzofuran-3-yl)propanoate $$$$ NSC 129220 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0073 -1.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 -1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.5524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -1.8726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 1.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 -1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 -3.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 -3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -2.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 0.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -1.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 2.5725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 1.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 3.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 4.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 4.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 8 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 16 2 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 129220 > 10212-28-9 > 420222, 26732586 > C9H11N3O4.C2H4O2 > 285 > Cyclo-C O2,2'-Cyclocytidine monoacetate O2,2'-Cyclocytidine, monoacetate (salt) 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, (2R-(2.alpha.,3.beta.,3a.beta.,9a.beta.,9a.beta.))-, monoacetate (salt) $$$$ NSC 129929 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 4.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 1.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 10 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 129929 > 26687-09-2 > 420623, 26664780 > C16H14N2O2 > 266 $$$$ NSC 130801 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.4643 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 1.6084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9643 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2143 1.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2143 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7143 1.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7143 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 1.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 2.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 2.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -0.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 2.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 -3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 20 21 1 0 0 0 0 M END > 130801 > 420847, 26664578 > C17H16N2O2 > 280 > 2-{[(6-Methoxyquinolin-8-yl)amino]methyl}phenol $$$$ NSC 130847 CML DOM 09012009462D 23 26 0 0 0 0 0 0 0 0999 V2000 -5.9020 -1.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 -0.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 -2.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -3.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 1.5962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 -2.1456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7372 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7372 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 3.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7372 4.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 2.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 3.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 2.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 5 12 2 0 0 0 0 5 19 1 0 0 0 0 6 22 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 130847 > 16219-60-6 > 420874, 99356049 > C17H11N3O2 > 289 $$$$ NSC 133002 CML DOM 09012009462D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.1576 -0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 -3.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 -1.3548 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 0.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 -1.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 2.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 -0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -0.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 0.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4566 -1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4566 -2.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 -2.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 2.9810 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9623 4.3906 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9526 2.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 133002 > 422244, 26664834 > C9H10NO6P > 259 $$$$ NSC 133351 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.2269 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -2.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -2.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -4.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 2.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 2.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 3.2143 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3711 4.7143 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6702 2.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 4.7143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -1.2857 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2683 -2.0357 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9692 0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -4.2857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 4 14 1 15 -1 18 1 19 -1 M END > 133351 > 3273-78-7 > 422369, 99356114 > C12H10N4O5 > 290 $$$$ NSC 134058 CML DOM 09012009462D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.4387 -3.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -1.0588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -3.3088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -4.8088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 -2.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -0.3088 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 -1.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 3.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 4.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 3.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 1.1912 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 7 2 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 M END > 134058 > 32330-98-6 > 422802, 99356126 > C10H9N3OS2 > 251 $$$$ NSC 134199 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.6292 1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 2.0714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -0.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 1.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -0.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 4.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 3.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -3.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6292 4.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 -3.1786 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -4.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5131 -1.8796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.9286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 M END > 134199 > 422919, 26666847 > C11H10N4O4S > 294 $$$$ NSC 134674 CML DOM 09012009462D 14 15 0 0 0 0 0 0 0 0999 V2000 -3.1017 1.6886 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 -1.3114 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 3.1886 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 -2.8114 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -2.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 1.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -1.0249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 0.1886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 M END > 134674 > 2338-10-5 > 423326, 26664598 > C6HCl4N3 > 257 $$$$ NSC 135412 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 1.9485 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 3.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -3.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 3 0 0 0 0 19 21 1 0 0 0 0 21 22 3 0 0 0 0 M END > 135412 > 423828, 99356154 > C20H20N2 > 288 $$$$ NSC 135894 CML DOM 09012009462D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7827 1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 -0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 -0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.2190 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 0.0022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -1.7354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 -2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 0.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 13 14 1 0 0 0 0 M END > 135894 > 424060, 99356163 > C10H12Cl3NO > 269 $$$$ NSC 137399 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 1.6658 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 4.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 3.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 4.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 2.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 2.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0691 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -1.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 -4.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 -2.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 -4.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 -0.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 1 20 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 137399 > 94300-82-0 > 424849, 99356197 > C19H15NO > 273 $$$$ NSC 137577 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4330 -0.6071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 3.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 3.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -5.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 11 2 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 12 13 2 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 M END > 137577 > 32812-32-1 > 424973, 99356209 > C18H17N3 > 275 $$$$ NSC 138389 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 1.0825 0.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -2.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -3.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 4.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 3.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 4 13 2 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 138389 > 425373, 99356231 > C12H13ClN2O2 > 253 $$$$ NSC 138398 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0591 -0.9886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -3.9886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -5.4886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -3.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 -1.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -1.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 -3.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -3.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -1.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -3.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 1.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 2.7614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 3.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 5.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 5.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 3.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 5.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 5.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 138398 > 425380, 26664660 > C16H23N3O2 > 289 $$$$ NSC 139021 CML DOM 09012009462D 18 20 0 0 0 0 0 0 0 0999 V2000 0.2298 4.5648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 1.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 0.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 4.5648 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 5.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 5.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 3.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -1.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 -1.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -3.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -3.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -3.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -4.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 -4.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -1.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 M END > 139021 > 1147-56-4 > 425717, 26664798 > C13H9N3OS > 255 > 1-(2-Thiazoylazo)-2-naphthol 1-(2-Thiazolylazo)-2-naphthol 2-Naphthalenol, 1-(2-thiazolylazo)- 2-Naphthol, 1-(2-thiazolylazo)- $$$$ NSC 140873 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.4103 -0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 -1.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 -2.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 -1.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 -0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 -4.0953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 2.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 1.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 4.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 1.9047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -1.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 -2.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 1.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 0.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 2.6547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 17 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 M END > 140873 > 426735, 26664741 > C13H12ClN3O2 > 278 > 2-Amino-N-(4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl)acetamide $$$$ NSC 140899 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.2660 -2.0196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -0.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 -1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 -1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 -1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 -2.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 2.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3413 2.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 3.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 140899 > 426753, 26666914 > C15H12N2O3 > 268 $$$$ NSC 141538 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.2432 2.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -2.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 3.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 4.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 2.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 4.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 2.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 -1.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 0.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -2.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 -4.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -4.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -2.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -5.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 141538 > 427061, 99356258 > C16H24O5 > 296 > OVALICINE SUBST. Ovalicine subst. $$$$ NSC 142269 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 2.1194 -2.1711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 4.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -4.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -5.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 -4.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 6.0789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 6.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 0.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 -0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 0.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 -2.1711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 -6.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 142269 > 427519, 26664738 > C14H15N3OS > 273 $$$$ NSC 144694 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4949 5.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 4.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 3.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 3.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 4.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -2.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 -2.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -2.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 -3.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -3.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -3.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 -4.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -4.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 2.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 144694 > 428726, 26664833 > C18H14N2O > 274 $$$$ NSC 147866 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.9897 -0.7143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 0.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 3.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 3.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 3.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -2.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -2.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -3.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -5.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 3.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > 147866 > 78069-87-1 > 430171, 26664821 > C17H22N4 > 282 $$$$ NSC 148832 CML DOM 09012009462D 19 19 0 0 0 0 0 0 0 0999 V2000 -4.5816 -3.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 -1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 -1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 -2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 -2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 -3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 -1.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 2.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 2.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 3.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 3.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 4.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 148832 > 21293-29-8 > 430603, 26664820 > C15H20O4 > 264 > ABA Abscisin II Abscisic acid ABSCISIC ACID (+)-Abscisin II (+)-Abscisic acid cis-Abscisic acid Abscisic acid, (+)- (S)-(+)-Abscisic acid (+)-cis-Abscisic acid $$$$ NSC 151262 CML DOM 09012009462D 17 18 0 0 0 0 0 0 0 0999 V2000 -5.4254 -2.7794 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 -2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 -2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 -2.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 3.2206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 3 0 0 0 0 M END > 151262 > 432098, 26664818 > C14H9BrN2 > 285 > Benzeneacetonitrile, 4-bromo-.alpha.-(3-pyridinylmethylene)- $$$$ NSC 153172 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 0.6495 0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 5.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -3.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -5.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 153172 > 25538-78-7 > 432934, 26664869 > C14H12N2O4 > 272 $$$$ NSC 153792 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 2.5981 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 0.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 M END > 153792 > 433246, 26666868 > C15H15N3O2 > 269 $$$$ NSC 154127 CML DOM 09012009462D 16 17 0 0 0 0 0 0 0 0999 V2000 -3.4100 -0.4687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -3.4687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 1.0313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -2.7187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 -1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 -2.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 4.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 M END > 154127 > 433294, 99357726 > C10H12Cl3N3 > 281 $$$$ NSC 156957 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6949 1.7716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 2.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 -0.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 2.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 4.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 4.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 2.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -2.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 -2.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 -4.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -4.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -4.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 2.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 3.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 0.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 -1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 7 2 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 M END > 156957 > 80953-62-4 > 434595, 26664875 > C13H13NO5 > 263 $$$$ NSC 157522 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.0339 0.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 -2.1316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0594 -2.1316 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4613 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4613 -2.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 -1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 2.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 -2.1316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 2.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 3.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 3.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 17 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 157522 > 27398-41-0 > 434958, 99356347 > C14H15ClN4 > 275 $$$$ NSC 158549 CML DOM 09012009462D 20 23 0 0 0 0 0 0 0 0999 V2000 0.7022 0.4963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -0.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 -1.6055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 -3.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -3.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 -3.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7651 3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 4.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 4.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7651 3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -3.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > 158549 > 7554-97-4 > 435812, 99357767 > C16H12N4 > 260 $$$$ NSC 159686 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0684 4.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 3.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 2.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -4.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 4.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 2.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -2.2895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -2.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 -0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 -2.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 159686 > 13898-58-3 > 436578, 26666859 > C14H11NO4 > 257 > Benzoylpas 4-Benzamidosalicylic acid Benzoyl-p-aminosalicylic acid Benzoic acid, 4-(benzoylamino)-2-hydroxy- Salicylic acid, 4-benzamido- $$$$ NSC 162188 CML DOM 09012009462D 18 18 0 0 0 0 0 0 0 0999 V2000 -5.1239 -1.6730 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8247 -0.9230 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5257 1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 2.6260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 2.0770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 0.0279 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 -0.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 -0.6398 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -1.1607 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -2.3775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 162188 > 437645, 99357867 > C9H7F6NO2 > 275 $$$$ NSC 163802 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -0.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 -0.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -2.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -2.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4951 -3.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.2106 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1962 3.7106 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4952 1.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 163802 > 31366-38-8 > 438456, 26666197 > C13H10N2O4 > 258 $$$$ NSC 164464 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 1.0939 -2.2105 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -2.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 2.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 2.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -2.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 0.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 -2.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 2.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 164464 > 4765-49-5 > 439066, 26664720 > C14H11ClN2O2 > 275 $$$$ NSC 165599 CML DOM 09012009462D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.5774 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4745 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4745 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7735 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 -1.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 M END > 165599 > 727-34-4 > 439786, 26664919 > C10H13N3O3S2 > 287 $$$$ NSC 165701 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 -2.8142 3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0642 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0642 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 -1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8142 -1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8142 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 -0.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 0.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 1.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 0.2359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 -2.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -2.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 -2.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8506 -0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0724 -2.9391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 M END > 165701 > 3974-60-5 > 439863, 26664876 > C17H17N3S > 295 > 4-[(5,6-Dihydro-4H-imidazo[4,5,1-ij]quinolin-2-ylmethyl)sulfanyl]aniline $$$$ NSC 166596 CML DOM 09012009462D 19 22 0 0 0 0 0 0 0 0999 V2000 -2.3641 2.1185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 0.6919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 2.1185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -0.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4166 -1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 2.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 -0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 -0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1557 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 -2.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 2 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 M END > 166596 > 440469, 99357968 > C13H8N4OS > 268 $$$$ NSC 166634 CML DOM 09012009462D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.5619 0.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 -1.9317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 1.4912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 0.6096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 0.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -1.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 -1.3487 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 0.4304 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 1.5858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 2.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -2.0306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 5 1 0 0 0 0 2 9 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 166634 > 440502, 99357969 > C7H6Cl3N5 > 267 $$$$ NSC 166846 CML DOM 09012009462D 19 19 0 0 0 0 0 0 0 0999 V2000 0.1368 -2.8421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -0.5921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 -2.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 -2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 -0.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0594 -2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 -2.8421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 2.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 2.4079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 3.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 4.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 2.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 166846 > 440647, 26664727 > C12H18N4O3 > 266 $$$$ NSC 168221 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0650 -0.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -3.0375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -2.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 5.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 168221 > 441452, 99358003 > C15H14N2O2S > 286 > 5H-Pyrido[3,4-b][1,4]benzothiazine-5-ethanol, acetate (ester) $$$$ NSC 168225 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 1.0220 2.7369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 2.7369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 0.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 -4.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -4.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 -5.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -5.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -6.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 3.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7332 5.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 2.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9534 2.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 4.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8351 3.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 3.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -1.0713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -1.8213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 20 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 168225 > 25857-64-1 > 441456, 99358004 > C15H14N6 > 278 $$$$ NSC 170637 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -5.6748 3.9868 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3757 3.2368 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4786 0.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 -0.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 1.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 1.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 3.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 -0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 -1.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -1.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -2.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 -2.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 -3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 -0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -3.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -2.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 170637 > 442985, 26664841 > C14H16N4O > 256 $$$$ NSC 170955 CML DOM 09012009462D 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 4.5682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 2.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 19 22 1 0 0 0 0 M END > 170955 > 31232-26-5 > 443229, 26664729 > C20H21NO > 291 > WA 335 W-A 335 WA 335BS Danitracen Danitracene 9,10-Dihydro-10-(1-methyl-4-piperidylidene)-9-anthrol 9-Anthracenol, 9,10-dihydro-10-(1-methyl-4-piperidinylidene)- 9-Anthrol, 9,10-dihydro-10-(1-methyl-4-piperidylidene)- $$$$ NSC 174084 CML DOM 09012009462D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0764 -3.5735 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 0.9265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 0.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -1.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 -1.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 -2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 -1.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 -2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -2.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 -1.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 3.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 4.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 2.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 9 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 174084 > 444833, 99358205 > C12H11BrN2O2 > 295 $$$$ NSC 175743 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 3.2476 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 M END > 175743 > 445565, 26666897 > C14H16N6 > 268 $$$$ NSC 176367 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.3198 1.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 -2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9179 1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 -0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 1.6667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 -0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 176367 > 4921-86-2 > 445925, 26664844 > C13H11N3OS > 257 $$$$ NSC 177866 CML DOM 09012009462D 15 17 0 0 0 0 0 0 0 0999 V2000 -2.4248 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 M END > 177866 > 3352-83-8 > 446369, 26664782 > C13H7BrO > 259 > 2-bromo-1H-phenalen-1-one $$$$ NSC 178873 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -6.8286 1.9454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9385 3.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9751 -0.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 -3.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9714 -1.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -2.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9843 -3.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 2.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 -0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8286 0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 -0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 -0.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 -0.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5204 1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 178873 > 67194-28-9 > 446557, 26732582 > C13H16O6 > 268 $$$$ NSC 179822 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 0.0539 2.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 -1.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 0.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 2.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0785 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4215 -0.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -2.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 -3.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 2.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 179822 > 446976, 26664847 > C14H12O5 > 260 $$$$ NSC 180964 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 1.6888 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 180964 > 57998-99-9 > 447260, 26664848 > C16H18O4 > 274 $$$$ NSC 193528 CML DOM 09012009462D 18 18 0 0 0 0 0 0 0 0999 V2000 1.2397 -1.1863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 0.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 -3.6817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 -4.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 1.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 2.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4024 2.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 1.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 2.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 2.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 0.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2639 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 193528 > 1086-05-1 > 449528, 26665319 > C11H16N2O4S > 272 $$$$ NSC 195327 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6665 3.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 0.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -2.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -2.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 -2.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -3.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 -3.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -4.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 6.8684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 4.6184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 4.6184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 2.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -5.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 2 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 12 2 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 195327 > 52583-84-3 > 450016, 99358440 > C13H13N5S > 271 > 4-APPT $$$$ NSC 197046 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.2579 -3.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -3.6461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -5.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -1.3961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -3.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 3.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 3.9856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -2.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 3.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -2.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 1.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 14 2 0 0 0 0 6 13 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 197046 > 450398, 99358460 > C9H8N4O3S > 252 $$$$ NSC 201634 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.9572 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 4.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 5.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 4.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -1.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 -2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 -3.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -3.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -4.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -5.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -6.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 -1.4211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 0.8289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 0.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 6.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 201634 > 450800, 26664753 > C14H14N2O2S > 274 $$$$ NSC 203837 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 4.2722 3.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 3.1899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 2.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 -0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1461 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 -2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1461 -2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 -3.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -3.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5140 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 0.9481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 3.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 0.9481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 12 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 203837 > 452273, 26664794 > C15H13N3O2 > 267 $$$$ NSC 205909 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 3.5179 4.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 -1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -3.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 -3.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 -4.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 5.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3611 3.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4331 -4.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7322 -3.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0312 -4.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -1.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 1.1155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 1.1155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 2.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 3.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 205909 > 54780-06-2 > 125308, 26664733 > C14H14N2O3S > 290 $$$$ NSC 205913 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 2.6644 4.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 -1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 -2.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 -2.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 -3.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 -3.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 4.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8816 3.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 2.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 -5.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -1.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 0.7811 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 0.7811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 205913 > 125312, 26666149 > C12H10N2O3S > 262 $$$$ NSC 207895 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.5455 2.1133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 0.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 0.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1185 2.1133 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6680 -0.6124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 2.5768 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4180 0.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 0.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 -1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -0.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 -0.6124 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.0820 0.6867 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.0820 -1.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 4 9 1 11 -1 17 1 18 -1 M END > 207895 > 58131-57-0 > 125690, 26664933 > C11H13N5O4 > 279 > Benzofurazan, 4-(4-methyl-1-piperazinyl)-7-nitro-, 3-oxide WLN: T56 BNONJ BO FNW I- AT6N DNTJ D1 $$$$ NSC 211336 CML DOM 09012009462D 18 18 0 0 0 0 0 0 0 0999 V2000 0.2165 1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -1.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9796 -1.0417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.2787 -0.2917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.9796 -2.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 -0.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7117 -0.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > 211336 > 126894, 26664793 > C11H13ClN2O4 > 273 $$$$ NSC 213708 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.9670 0.0332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -5.9668 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 3.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 4.5915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 -3.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -3.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -4.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 2.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 3.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 4.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 -1.4668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 0.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 0.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 5.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 213708 > 128004, 26664960 > C11H9F2N3O2 > 253 $$$$ NSC 214029 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 6.1704 1.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5209 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5209 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 214029 > 128315, 26664768 > C17H12FNO > 265 $$$$ NSC 215275 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.5125 0.8522 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 0.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 2.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 3.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 2.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 4.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 4.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 5.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -3.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -4.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 -3.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 -5.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 -4.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 -5.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -1.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3411 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 2.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 215275 > 54968-39-7 > 128447, 99360534 > C17H16N2OS > 296 $$$$ NSC 215585 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.9670 -5.9668 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 3.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 4.5915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 -3.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -3.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -4.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 2.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 3.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 4.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 -1.4668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 0.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 0.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 5.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 215585 > 128479, 26664904 > C12H12ClN3O2 > 266 $$$$ NSC 216183 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 4.5775 5.7143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -4.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 3.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 2.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 3.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 5.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -5.5357 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2167 -6.2857 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6186 -6.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 1.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M CHG 2 15 1 16 -1 M END > 216183 > 128831, 26666858 > C14H12FN3O3 > 289 $$$$ NSC 216618 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.6188 2.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 0.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 -1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9179 3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 0.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -3.6666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 -4.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 216618 > 129266, 26664957 > C13H19N3OS > 265 $$$$ NSC 236254 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.2135 -0.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.7393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.7393 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2135 -0.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -2.9528 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6317 -2.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 0.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 -0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 2.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 0.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3785 2.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 -0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 2 4 1 6 -1 M END > 236254 > 17953-33-2 > 133866, 99360583 > C16H14N2O2 > 266 $$$$ NSC 238929 CML DOM 09012009462D 16 17 0 0 0 0 0 0 0 0999 V2000 -5.6019 0.5683 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 1.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 1.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 -2.0298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 1.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 0.4828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9564 0.0193 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -0.7308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9564 -1.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 15 16 2 0 0 0 0 M END > 238929 > 134167, 26664930 > C10H6Cl2N2OS > 273 $$$$ NSC 240029 CML DOM 09012009462D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.2372 0.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 1.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -4.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 -1.8214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 -0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 1.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 2.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 4.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 -2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1343 -0.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 1.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 -0.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8561 -0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 240029 > 75624-18-9 > 134373, 26664929 > C13H16N2O5 > 280 > 4-Pyrimidinecarboxylic acid, 2-(3-ethoxy-3-oxo-1-propenyl)-1,6-dihydro-5-methyl-6-oxo-, ethyl ester $$$$ NSC 241621 CML DOM 09012009462D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.5715 1.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 0.5567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 -0.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 1.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 0.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 0.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 -3.3404 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0715 1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -0.7423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 241621 > 135016, 26664927 > C8H11BrN2O2S > 279 $$$$ NSC 241998 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.4913 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7413 -3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7413 -0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7413 -2.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 -3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 -0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 0.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 1.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 -2.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 -0.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 4.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 4.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 1.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -1.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 0.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 2.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 4.9695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 9 11 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 241998 > 36200-99-4 > 135091, 99360643 > C14H18N2O5 > 294 $$$$ NSC 242557 CML DOM 09012009462D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.8571 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 -1.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 -1.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 2.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 3.4022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 0.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 -0.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 2.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 3.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 -3.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 -2.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 -4.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 -3.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 5 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 21 2 0 0 0 0 8 11 3 0 0 0 0 9 10 3 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 242557 > 10537-47-0 > 135119, 99355759 > C18H22N2O > 282 > S-15126 GCP5126 GCP 5126 ENT 27910 Malonoben (3,5-Di-t-butyl-4-hydroxybenzylidene)malononitrile 3,5-Di-tert-butyl-4-hydroxybenzilidenemalononitrile (3,5-Di-tert-butyl-4-hydroxy-benzylidene)malononitrile Malononitrile, 3,5-di-tert-butyl-4-hydroxybenzylidene- 2-[[3,5-Bis(1,1-dimethyl)-4-hydroxyphenyl]methylene]propanedinitrile $$$$ NSC 265372 CML DOM 09012009462D 19 19 0 0 0 0 0 0 0 0999 V2000 -5.5860 3.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 2.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -0.5090 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6889 -2.0090 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6889 2.4910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -1.5578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -0.5090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -0.5090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 2.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 -2.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 -3.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 -2.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 -1.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 2 5 1 6 -1 M END > 265372 > 139777, 99358707 > C12H20N6O > 264 > Pyrazinecarbonitrile, 3-amino-5-[[2-(diethylamino)ethyl]amino]-6-methyl-, 4-oxide $$$$ NSC 283856 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -3.5501 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8001 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8001 2.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5501 3.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -1.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 3.4869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 -1.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4499 -1.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 1.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 -0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 -1.7093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1999 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 2 0 0 0 0 4 18 1 0 0 0 0 6 10 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 M END > 283856 > 58913-50-1 > 143913, 26665245 > C14H18N2OS > 262 $$$$ NSC 285669 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.0104 0.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 3.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 -2.3441 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 -0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 -1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 2.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 0.6801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 -2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 2.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4776 1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 1.5095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 18 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 M END > 285669 > 59851-15-9 > 144098, 26665285 > C11H14N2O3S > 254 $$$$ NSC 288024 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -5.0487 -0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 -1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 -1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 -0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -0.1766 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 1.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -1.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 2.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 -1.1111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 0.4490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5487 -0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 -0.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 1.4934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 288024 > 24535-63-5 > 144604, 26667260 > C11H11N3O3S2 > 297 $$$$ NSC 289748 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -5.1516 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -0.2546 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7250 2.1725 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 -1.6811 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3433 0.9590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -0.3401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 -0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9067 -0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4067 -0.3400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3651 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M CHG 2 3 1 6 -1 M END > 289748 > 60875-29-8 > 144998, 99360897 > C12H14N4OS > 262 $$$$ NSC 294150 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.3238 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0738 2.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 1.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 3.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 2.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 3.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -0.1193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 2.1225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -2.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -1.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -1.4466 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5585 -1.9101 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0172 -2.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 -2.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 -1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3445 -2.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 16 1 17 -1 M END > 294150 > 62195-01-1 > 146180, 26665184 > C13H17N5O3 > 291 $$$$ NSC 294625 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.3230 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -1.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 0.2160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 -1.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9807 -1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 0.2159 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.5730 1.5150 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.5730 -1.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 1.5150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 2.8140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 -3.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 294625 > 51883-92-2 > 146404, 26665196 > C13H13N5O3 > 287 $$$$ NSC 294747 CML DOM 09012009462D 17 18 0 0 0 0 0 0 0 0999 V2000 1.8436 2.6822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 2.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 0.6049 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 0.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0804 -0.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 -0.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -3.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 -3.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 4.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 2.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 -2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END > 294747 > 63237-95-6 > 146439, 26665197 > C11H17N3OS2 > 271 $$$$ NSC 296934 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 -2.1408 3.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 3.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 -2.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 0.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 -1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2928 2.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2928 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -2.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 0.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -4.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -2.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 -4.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 -5.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 3.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 3.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -3.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 M END > 296934 > 2451-62-9 > 147076, 92763442 > C12H15N3O6 > 297 > TGT XB 2615 Teroxirone Triglycidylisocyanurate Triglycidyl isocyanurate Tri(epoxypropyl)isocyanurate 1,3,5-TRIGLYCIDYL ISOCYANURATE 1,3,5-Triglycidyl isocyanurate Tris(epoxypropyl) isocyanurate Tris(2-epoxypropyl) isocyanurate $$$$ NSC 299514 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.7686 -5.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 -3.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 -2.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2314 -2.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -2.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2314 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 1.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 1.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 1.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 3.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 4.6901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 4.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2314 6.1167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 -5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0186 -3.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -3.8970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 299514 > 27146-16-3 > 147880, 99360976 > C13H12N4O2S > 288 $$$$ NSC 299967 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0100 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 2.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 -0.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 0.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7004 2.1238 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 0.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 -2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 -3.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 -0.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7339 -0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5091 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7847 2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 2.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -1.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 M END > 299967 > 66870-63-1 > 148012, 26665250 > C14H13N3O2S > 287 $$$$ NSC 299968 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.9539 0.2016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 -0.3030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 2.1107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 -0.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 -1.9429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 1.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -0.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 -1.2902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 -3.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -2.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 2.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 4.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 299968 > 148013, 99360982 > C10H14N4O3S > 270 $$$$ NSC 301167 CML DOM 09012009462D 16 17 0 0 0 0 0 0 0 0999 V2000 3.0000 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.9743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.5724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.6238 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.9743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -0.9743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 15 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 11 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 13 15 1 0 0 0 0 M END > 301167 > 10344-41-9 > 148181, 26665259 > C10H7Cl2N3S > 272 $$$$ NSC 302584 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 4.3026 -0.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -1.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -1.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 -0.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 -2.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -0.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 -1.6409 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -0.3418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -2.9399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 3.5553 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6974 4.8543 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.9474 3.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 -1.6409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6974 -2.9399 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.9474 -1.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 4 14 1 15 -1 17 1 18 -1 M END > 302584 > 66474-53-1 > 148499, 26665249 > C10H6N4O4S > 278 $$$$ NSC 302867 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.3397 -0.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9711 -2.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 -2.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 -3.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -2.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -2.3447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 0.7175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 -1.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 -2.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 3.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 2.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 3.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4896 -3.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 0.9222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 4.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 5.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 3 11 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 8 2 0 0 0 0 5 14 2 0 0 0 0 5 9 1 0 0 0 0 6 14 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 302867 > 79823-71-5 > 453142, 99360992 > C14H16N4O3 > 288 > 3H-Pyrrole-4-carboxylic acid, 2,5-diamino-3-[(4-methoxyphenyl)imino]-, ethylester $$$$ NSC 303304 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.9127 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 20 3 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 303304 > 36698-20-1 > 453228, 99361003 > C18H14N2 > 258 $$$$ NSC 305329 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 4.4235 2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7324 2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 2.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4338 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 -2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 -1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7261 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 -2.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -3.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.2752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 0.0935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 2.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -1.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 20 1 0 0 0 0 3 6 2 0 0 0 0 4 20 2 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 9 2 0 0 0 0 6 19 1 0 0 0 0 6 9 1 0 0 0 0 7 17 2 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 M END > 305329 > 59548-37-7 > 453749, 26665235 > C15H10N4O > 262 $$$$ NSC 305743 CML DOM 09012009462D 18 20 0 0 0 0 0 0 0 0999 V2000 -1.5735 4.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 3.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 3.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -1.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -1.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 -1.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -1.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 -3.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -3.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -4.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 4.8893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -0.5207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9813 -1.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2322 0.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -4.0253 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 4 6 1 0 0 0 0 5 17 1 0 0 0 0 5 15 2 0 0 0 0 7 10 2 0 0 0 0 7 9 1 0 0 0 0 8 17 2 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > 305743 > 27199-40-2 > 453869, 26665238 > C13H8ClN3O > 258 > RI-64 RJ-64 RJ 64 Udarnol Pifexole 3-(4-Pyridyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole 4-[5-(o-Chlorophenyl)-1,2,4-oxadiazol-3-yl]pyridine 1,2,4-Oxadiazole, 5-(2-chlorophenyl)-3-(4-pyridyl)- Pyridine, 4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]- Pyridine, 4-[5-(o-chlorophenyl)-1,2,4-oxadiazol-3-yl]- $$$$ NSC 307703 CML DOM 09012009462D 18 20 0 0 0 0 0 0 0 0999 V2000 -4.8353 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 -0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 2.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 307703 > 24122-31-4 > 454477, 26665307 > C14H9ClN2O > 257 $$$$ NSC 308814 CML DOM 09012009462D 22 25 0 0 0 0 0 0 0 0999 V2000 1.8895 4.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -4.2273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 2.5227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 21 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 22 2 0 0 0 0 8 12 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > 308814 > 454615, 99361047 > C20H13NO > 283 $$$$ NSC 310113 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -5.2242 2.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2242 0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 2.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 2.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 2.4802 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 0.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 1.1099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 -1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 -2.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 -1.4740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -2.8443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 0.7963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3777 -1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 310113 > 40106-36-3 > 454977, 26667173 > C13H14N2O3S > 278 $$$$ NSC 311165 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.6436 1.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 -0.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 -1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -2.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 -2.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 -3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 -1.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 1.8582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 0.4316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 0.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 3.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 -3.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 -4.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 4.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 3.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7135 2.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 1.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 9 10 2 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 311165 > 455332, 121283280 > C16H19N3O2 > 285 > Benzenamine, N-(4,4,6-trimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'(5'H)-[1,3,4]oxadiazol]-5-ylidene)- Benzenamine, N-[4,4,6-trimethylspiro(7-oxabicyclo[4.1.0]heptane-2,2'(5'H)-[1,3,4]oxadiazol)-5-ylidene]- $$$$ NSC 312606 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.0832 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 -2.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -3.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -2.7352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 -3.1987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 -1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 0.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 3.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 4.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 -1.9852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 15 16 3 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 312606 > 70261-91-5 > 455512, 26665302 > C15H16N4O2 > 284 $$$$ NSC 316458 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.6721 2.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 3.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 0.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 -3.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -1.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 -2.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 2.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 -1.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 0.7906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 -0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 3.2176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 -5.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 -4.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 5.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -3.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -0.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > 316458 > 456272, 92763841 > C11H13N5O3 > 263 > Neplanocin A (-)-Neplanocin A 3-Cyclopentene-1,2-diol, 5-(6-amino-9H-purin-9-yl)- 3-(hydroxymethyl)-, [1S-(1.ALPHA.,2.ALPHA.,5.BETA.)]- 3-Cyclopentene-1,2-diol, 5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)-, (1S,2R,5R)- $$$$ NSC 318799 CML DOM 09012009462D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.3501 -4.1015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8012 -2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -2.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 -0.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4537 2.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 3.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 -1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 3.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 0.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 -2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -4.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 -1.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 4.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 318799 > 32659-31-7 > 456602, 99359774 > C9H12ClN3O4 > 262 > 2(1H)-Pyrimidinone, 4-amino-1-(5-chloro-5-deoxy-.beta.-D-arabinofuranosyl)- $$$$ NSC 319029 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -6.3062 0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1742 1.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0199 -0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6015 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 -0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 2.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 -0.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 0.6090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6969 -1.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 2.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 15 16 3 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 319029 > 456639, 99359779 > C17H24N2O2 > 288 $$$$ NSC 319079 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6631 0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -3.7875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -1.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 319079 > 456683, 26665216 > C14H17ClN2O3 > 297 $$$$ NSC 319436 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.4988 -2.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 -0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 -2.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 -2.8891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 -4.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -0.6391 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -2.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -3.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -1.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 -3.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 2.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 -2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 3.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 1.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 4.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 2.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 3.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7978 0.8609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 1.6109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 6.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 M END > 319436 > 456713, 26665240 > C16H17N3OS > 299 $$$$ NSC 319471 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.6585 -1.6709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1585 -1.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 -2.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -2.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 -1.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 -1.6709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 0.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 1.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -0.2151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 3.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 3.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 2.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 319471 > 456748, 26665229 > C12H16N2O2S > 252 $$$$ NSC 321792 CML DOM 09012009462D 16 17 0 0 0 0 0 0 0 0999 V2000 -4.4181 -1.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 -3.9177 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 -2.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 -2.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -1.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 1.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 1.4353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 2.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8856 2.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 3.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -1.3196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 -0.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 M END > 321792 > 457484, 26665241 > C10H8ClN3OS > 254 $$$$ NSC 326644 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.5220 2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 2.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 1.2626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 2.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 0.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -1.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -4.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 0.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 -2.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -5.0335 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 3.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 5.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 3 0 0 0 0 M END > 326644 > 458154, 26665275 > C14H9ClN4 > 269 $$$$ NSC 326921 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 2.8840 -6.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -6.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -5.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -5.1392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -3.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -3.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 -2.5412 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 2.3945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 3.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 4.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 6.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 3.2831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 4.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 326921 > 458223, 121282877 > C14H14N2S2 > 274 $$$$ NSC 327444 CML DOM 09012009462D 18 20 0 0 0 0 0 0 0 0999 V2000 -3.3647 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 -1.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0657 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0657 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 3.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 -1.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 0.0731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 4.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -2.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -3.7806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -1.1405 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 4.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 2.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -4.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 0.7954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 327444 > 458403, 121282879 > C13H20N2S2 > 268 $$$$ NSC 328130 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -4.2422 -1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 -3.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 -0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -2.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 -2.0935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 0.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 1.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -1.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.2807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 -1.4007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 2.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 4.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 4.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 2.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 328130 > 39263-82-6 > 458583, 121282979 > C14H19N3S > 261 $$$$ NSC 331972 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -3.7105 -0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 -1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4605 -1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4605 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 2.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 1.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 -0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 -0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7105 -2.7348 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.2105 -2.7348 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9605 -4.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 -0.1367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 331972 > 459286, 26665263 > C13H17N3O3 > 263 $$$$ NSC 332452 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.9324 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 1.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7592 -0.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 -1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 1.9950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2091 -2.7749 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -2.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 -0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 -0.9322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 0.1216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 -0.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 16 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M END > 332452 > 459433, 26665261 > C11H9ClFN3OS > 286 $$$$ NSC 338564 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.0953 0.9745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 -1.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -3.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 2.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -1.6236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 2.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 2.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 -0.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 2.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 0.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 M END > 338564 > 460860, 121283262 > C13H13ClN4O > 277 $$$$ NSC 343526 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 0.7425 -3.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -3.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 -2.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -2.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 1.7269 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 3.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 3.8043 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 3.9442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 3.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 5.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 -4.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 -2.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 18 2 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 M END > 343526 > 461940, 26667005 > C12H11NO2S2 > 265 $$$$ NSC 343557 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.5000 1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -2.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.8764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -2.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.7217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 343557 > 34490-00-1 > 461969, 26665207 > C13H10Cl2N2O > 281 $$$$ NSC 348970 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -5.6447 0.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 1.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 1.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 1.3674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 -1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 1.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 0.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 2.6665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -2.5297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 -2.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -3.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 2.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 3.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 348970 > 462897, 121283349 > C13H18N6 > 258 $$$$ NSC 351674 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.7045 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 2.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 2.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 2.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 0.2362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 2.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2045 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -2.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 -2.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -3.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 -4.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -4.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 -3.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7955 1.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 3 0 0 0 0 M END > 351674 > 27531-45-9 > 463637, 121283368 > C20H18N2 > 286 $$$$ NSC 351691 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -5.4079 -1.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 -2.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 -2.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -2.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 1.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 1.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 0.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 2.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 4.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -2.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 351691 > 463651, 121283369 > C16H24N2O > 260 $$$$ NSC 352888 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9878 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1054 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5859 -1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 0.9750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5859 0.2250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2869 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1054 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4045 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 352888 > 21738-42-1 > 463879, 26665195 > C14H21N3O3 > 279 > Oxamniquine Vansil Mansil UK 4261 UK 4271 UK-4271 2-(Isopropylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoline-6-methanol 1,2,3,4-Tetrahydro-2-[(isopropylamino)methyl]-7-nitro-6-quinolinemethanol 6-Quinolinemethanol, 1,2,3,4-tetrahydro-2-[[(1-methylethyl)amino]methyl]-7-nitro- 6-Quinolinemethanol, 1,2,3,4-tetrahydro-2-[(isopropylamino)methyl]-7-nitro- $$$$ NSC 358311 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.5568 2.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 -2.1785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 0.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -2.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 0.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 2.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 -2.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 M END > 358311 > 94597-56-5 > 465075, 26667023 > C14H13N3O3 > 271 $$$$ NSC 361570 CML DOM 09012009462D 19 19 0 0 0 0 0 0 0 0999 V2000 -5.5658 -3.0767 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5658 -0.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 -0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3158 0.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 2.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 -0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 -0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0658 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3158 -1.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 -0.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6842 0.8204 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4342 2.1195 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4342 -0.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 361570 > 79340-22-0 > 465667, 26667277 > C10H9N3O5S > 283 $$$$ NSC 364889 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.0652 1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1773 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9379 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 -1.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 2.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 -0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 -2.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 -0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -2.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4014 -2.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 0.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 364889 > 75451-07-9 > 466461, 26665187 > C17H17NO4 > 299 $$$$ NSC 366086 CML DOM 09012009462D 16 18 0 0 0 0 0 0 0 0999 V2000 -2.8191 1.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 0.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 1.3487 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 -0.5501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 -3.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 -1.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -2.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 -3.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 -1.9350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 1.1212 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > 366086 > 91260-06-9 > 466657, 121283519 > C9H7N3OS3 > 269 > 4-Thiazolidinone, 3-(1,3,4-thiadiazol-2-yl)-2-(2-thienyl)- $$$$ NSC 366802 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.8370 4.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4471 2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 2.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 2.9854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 1.9817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 -1.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 2.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 2.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -0.6876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -3.2857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 -4.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 -4.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 366802 > 466820, 121283522 > C17H22N4O > 298 $$$$ NSC 367474 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.1026 3.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 3.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 0.7153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 4.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 -0.5837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 2.0144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 -0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 1.7025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -2.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 -0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 -2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3526 2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 -2.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2176 -4.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -1.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 -3.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 367474 > 466993, 26667234 > C17H19N3O > 281 $$$$ NSC 367480 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.8425 -0.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 0.7204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 2.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 2.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 3.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4880 4.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6027 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0293 3.6235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2607 -2.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 -4.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 -5.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0241 -5.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6342 -3.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 -2.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 0.3022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 367480 > 466999, 26665178 > C16H12ClN3O > 298 $$$$ NSC 369066 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -5.3800 1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 -0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 2.2343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 -0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -0.0157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -1.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 1.9478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 -2.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 -0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 -0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -1.8638 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5264 -1.8638 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2764 -3.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 2 18 1 19 -1 M END > 369066 > 467270, 26667273 > C12H7N5O3 > 269 $$$$ NSC 369070 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -5.1962 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -2.9318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 1.5682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -2.9318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.8182 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8971 4.5682 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2990 4.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M CHG 2 20 1 21 -1 M END > 369070 > 467273, 26665177 > C14H9N3O3S > 299 $$$$ NSC 122385 CML DOM 09012009462D 17 18 0 0 0 0 0 0 0 0999 V2000 3.5734 1.8311 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -0.5959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 -0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 -0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 0.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6474 -1.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -1.6324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -0.8824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -2.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 M END > 122385 > 21431-24-3 > 416121, 26666368 > C10H10N2O3S2 > 270 $$$$ NSC 164880 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 1.8305 -2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 4.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 164880 > 439312, 99356403 > C19H17NO2 > 291 $$$$ NSC 228155 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 2.6434 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 2.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 1.8695 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 3.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -2.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 4.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 3.8597 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4009 0.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 4.8239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2826 -1.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -2.3440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -4.1305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6238 -4.8805 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0257 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 4 13 1 15 -1 18 1 19 -1 M END > 228155 > 132267, 26666864 > C11H6N4O4S > 290 $$$$ NSC 294153 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.5966 2.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 3.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 1.6529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 0.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 2.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 4.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -0.6210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -2.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 1.9485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 -0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -2.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 -1.0184 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7555 -1.0445 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4833 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -2.0843 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5626 -0.9523 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0666 -3.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 4 15 1 16 -1 19 1 20 -1 M END > 294153 > 62195-14-6 > 146183, 26667297 > C11H8N6O4 > 288 $$$$ NSC 362093 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.9767 2.7147 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 2.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 4.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -0.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 2.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 -0.2932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.8690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1449 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 3.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -4.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -4.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 362093 > 87100-99-0 > 465842, 121283503 > C14H11ClN2O2 > 275 $$$$ NSC 363801 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.9217 0.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 0.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 2.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 2.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 4.1256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 4.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 5.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -2.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 -1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 -2.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -4.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 -4.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -2.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -1.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -1.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M END > 363801 > 466144, 121283507 > C15H15N3O > 253 $$$$ NSC 367416 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 -5.7529 -1.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 -0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 -1.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 -0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 1.4643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 -1.5357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 2.9643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -1.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 1.4643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 -0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 -0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0519 -0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > 367416 > 74396-45-5 > 466964, 26667024 > C14H10N4OS > 282 $$$$ NSC 217306 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 3.0834 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 217306 > 129646, 99360543 > C16H18O5 > 290 $$$$ NSC 276736 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 -4.0862 1.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 -1.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -1.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 2.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -1.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -3.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -1.1228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 3.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 2.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0187 -1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 -1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 276736 > 65367-74-0 > 142170, 26664895 > C17H15NO3 > 281 $$$$ NSC 283845 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 -4.8869 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8869 0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 2.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 0.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -4.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 0.4643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 2.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END > 283845 > 1939-53-3 > 143904, 26665252 > C18H11NO2 > 273 $$$$ NSC 116508 CML DOM 09012009462D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.6630 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8322 -0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 1.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8322 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 4.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1312 3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -4.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4620 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -1.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 2 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 M END > 116508 > 412352, 26664608 > C16H24N2O2 > 276 $$$$ NSC 149312 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.1691 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1691 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1691 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1691 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.7672 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0662 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0662 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3261 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3261 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 6 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 4 1 -1 2 1 3 1 4 -1 M END > 149312 > 65990-96-7 > 430823, 99357596 > C16H14N2O2 > 266 $$$$ NSC 204939 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 2.1848 -0.8523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 -1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 -0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3104 -1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 -3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3104 -3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -3.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 -3.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 1.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 2.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 3.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7829 0.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 2.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 3.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 5.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 204939 > 124658, 99358592 > C18H17NO3 > 295 $$$$ NSC 252172 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -6.1240 0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 2.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 -1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 -1.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8664 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8664 0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 19 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 252172 > 137791, 26664923 > C19H18O2 > 278 > 2-[(4-ETHOXYPHENYL)METHYLENE]-3,4-DIHYDRO-1(2H)-NAPHTHALENONE $$$$ NSC 269904 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -3.2691 -1.3191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -2.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -0.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 3.3898 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -1.7940 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 -0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 2.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 1.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4036 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 1.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8167 1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 2.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -2.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 -4.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 19 1 0 0 0 0 M END > 269904 > 140940, 99360771 > C14H16Cl2N2O > 299 $$$$ NSC 280492 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.2128 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 -2.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 -1.8148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 3.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 2.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 -1.9003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -1.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 -0.6013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 3.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 4.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 -3.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 -3.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 280492 > 51486-13-6 > 142863, 26664714 > C13H18N2O2S2 > 298 $$$$ NSC 330796 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.0055 2.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 -0.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0018 1.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 -0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 -1.4598 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2191 -2.9598 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8508 2.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 -0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 4.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 -0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 -0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 -1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 -2.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 11 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M CHG 2 10 1 11 -1 M END > 330796 > 69511-80-4 > 459125, 121283012 > C16H13NO4 > 283 $$$$ NSC 331977 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.5621 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 -1.9888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 -2.5989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 2.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 1.1139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3649 1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 2.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 331977 > 62613-76-7 > 459291, 121283018 > C15H14N2O2 > 254 $$$$ NSC 370383 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.3660 2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 3.7285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 -2.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -1.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 3.2650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 -0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 3.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 1.3015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 -5.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 -2.9703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 -1.5517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -3.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 0.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 18 1 0 0 0 0 16 17 3 0 0 0 0 M END > 370383 > 91296-23-0 > 467554, 26665239 > C11H12N4O4 > 264 $$$$ NSC 372769 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -6.5132 0.3419 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 1.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 1.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -2.2562 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 1.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 -2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 -2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 1.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -0.9572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 19 3 0 0 0 0 M END > 372769 > 468509, 26665323 > C15H9Cl2NO > 290 $$$$ NSC 373981 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.5780 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 -0.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 1.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 3.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 2.5731 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3728 2.5731 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1228 3.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 373981 > 468984, 92763922 > C14H11NO4 > 257 > R 7516 Naphtho[2,1-b]furan-1-ethanol, 2-nitro- $$$$ NSC 374703 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.4286 2.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 3.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 3.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 2.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 0.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.0434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -2.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -3.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -4.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 -3.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 -2.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 374703 > 30758-41-9 > 469108, 121283618 > C18H19O2P > 298 $$$$ NSC 374814 CML DOM 09012009462D 20 20 0 0 0 0 0 0 0 0999 V2000 -4.4250 1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -2.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -2.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -3.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 0.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9250 1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -0.7794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -3.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > 374814 > 469132, 26665288 > C15H20N2O3 > 276 $$$$ NSC 375105 CML DOM 09012009462D 22 26 0 0 0 0 0 0 0 0999 V2000 -4.0809 1.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 -0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 -2.0961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 -0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 -1.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 2.1174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 -2.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0457 -0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 2.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0457 -1.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 0.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 2.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 2.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 1.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 -3.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 -3.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > 375105 > 82983-03-7 > 469198, 26664978 > C19H15N3 > 285 $$$$ NSC 378711 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.7602 1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 0.0341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 -2.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 -1.8168 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 2.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 -1.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 0.4332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 2.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 378711 > 86767-98-8 > 469842, 26665065 > C14H17ClN2O2 > 281 $$$$ NSC 379468 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -5.0132 -1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 -3.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 -3.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 0.7521 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -4.4441 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 0.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 2.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 2.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 3.3502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 3.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 -1.8460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 -0.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 4.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 17 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 M END > 379468 > 470041, 26725223 > C13H11Cl2N3O > 296 $$$$ NSC 379536 CML DOM 09012009462D 19 19 0 0 0 0 0 0 0 0999 V2000 -4.8947 1.0940 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 2.3930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 2.3930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 -2.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 -2.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 -4.1022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 1.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 1.0940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 -1.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 2.3930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3553 2.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 M END > 379536 > 470093, 26665064 > C10H9ClF3N3O2 > 296 $$$$ NSC 379651 CML DOM 09012009462D 22 25 0 0 0 0 0 0 0 0999 V2000 -2.0987 1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -0.8864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 3.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -2.3864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 1.3636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 1.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 -0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 1.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6159 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6159 1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 -0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 -2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6968 -3.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9958 -2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9958 -0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6968 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 379651 > 470154, 26665063 > C16H11N3O2 > 277 $$$$ NSC 380279 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 1.0071 2.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -0.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 -2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -0.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 2.3618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 -1.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 1.1483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 0.3983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -1.9834 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 -0.0198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9555 -1.2334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 -0.4834 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.2667 0.1267 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7396 -1.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7927 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 10 2 0 0 0 0 3 12 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 7 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 16 2 0 0 0 0 8 14 1 0 0 0 0 9 20 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 380279 > 53052-56-5 > 470264, 26664971 > C9H9N7O3S > 295 $$$$ NSC 400770 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 4.2064 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 -2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -3.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8869 2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1859 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1859 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8869 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 3.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 -3.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 11 2 0 0 0 0 4 21 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 M END > 400770 > 5623-46-1 > 471838, 26664981 > C19H14O2 > 274 $$$$ NSC 400938 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 1.3671 -1.4061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -2.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 4.1436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 2.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4614 1.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 0.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 -2.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -3.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 -0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 0.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5059 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 M END > 400938 > 7467-28-9 > 471946, 26665059 > C13H11N5O > 253 $$$$ NSC 403268 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 2.7841 3.7528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 3.7528 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 2.5393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 0.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 1.1127 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 1.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 -4.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 -2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 -1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 2.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 0.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 0.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 18 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 403268 > 56661-83-7 > 473683, 121283718 > C11H7NO3S2 > 265 $$$$ NSC 408734 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 -4.5592 2.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 3.9262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 0.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 0.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 1.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 2.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -2.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 -3.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 -2.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9508 3.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8340 4.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2844 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 2.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 -3.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 -5.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 -3.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 4 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 408734 > 2878-04-8 > 478343, 26725251 > C11H11N7O2 > 273 $$$$ NSC 408860 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 0.4330 3.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -4.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 3.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 4.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -1.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -1.3214 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3302 -2.0714 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0311 0.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 4 8 2 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 408860 > 19336-84-6 > 478440, 26665020 > C14H10N2O5 > 286 $$$$ NSC 522131 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 0.4102 3.7895 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 5.2895 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -2.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 -2.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -3.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 3.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 -0.7105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -2.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 -0.7105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 -3.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 522131 > 481175, 26664984 > C13H10Cl2N2O2 > 297 $$$$ NSC 524615 CML DOM 09012009462D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.3897 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 -1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 -2.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 524615 > 21395-09-5 > 481829, 26665053 > C16H22O4 > 278 $$$$ NSC 525721 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 2.2465 2.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 2.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3515 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3515 2.7085 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3515 -1.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 -3.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -4.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -4.2947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 14 1 0 0 0 0 4 8 2 0 0 0 0 5 14 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 525721 > 362-03-8 > 482136, 26665052 > C15H13NO2S > 271 > 10H-Phenothiazine-10-propanoic acid Phenothiazine-10-propionic acid $$$$ NSC 636718 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 1.8836 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 2.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9107 1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2097 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 M END > 636718 > 498269, 26664987 > C18H16O2 > 264 $$$$ NSC 637343 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9693 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -2.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 3.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -1.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8664 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 3 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 637343 > 498653, 26665164 > C18H16N2O > 276 $$$$ NSC 637359 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.2476 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 3 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 3 0 0 0 0 M END > 637359 > 498669, 26665161 > C17H10N2O > 258 $$$$ NSC 637827 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.7500 -2.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 -2.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -2.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 1.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 3.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 3.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 637827 > 498955, 92763792 > C19H16O2 > 276 $$$$ NSC 638636 CML DOM 09012009462D 10 8 0 0 0 0 0 0 0 0999 V2000 -1.4289 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -3.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.4250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -1.5751 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M CHG 2 6 1 10 -1 M END > 638636 > 499410, 92764799 > C7H16NO.I > 257 $$$$ NSC 641396 CML DOM 09012009462D 22 25 0 0 0 0 0 0 0 0999 V2000 -1.7679 2.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2596 2.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5312 0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1413 1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 0.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 -0.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 -1.0771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -2.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 1.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 0.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 -0.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 -2.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 -3.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 -3.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 -2.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 -0.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 4.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > 641396 > 500709, 26664994 > C18H13NO3 > 291 > 1H-Benzo[a]carbazole-1,4(11H)-dione, 8-methoxy-11- methyl- $$$$ NSC 643029 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 1.8557 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6394 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8404 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 643029 > 501429, 26665159 > C19H20O2 > 280 > p-Phenoxybenzylidenepinacolone $$$$ NSC 645330 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 -4.7818 1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 -0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 -1.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -2.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 -1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 -1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 1.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 -2.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 3.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 2.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 1.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 -2.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 645330 > 502504, 26665155 > C18H13NO2 > 275 > 11H-Benzo[a]carbazole-1,4-dione, 7,11-dimethyl- $$$$ NSC 661221 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 -4.6580 -1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 0.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 0.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 -1.5322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 2.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 -1.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -2.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 -1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 -2.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9571 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 661221 > 509678, 26732578 > C18H13NO2 > 275 > 1H-Benzo(a)carbazole-1,4-dione, 8,11-dimethyl- $$$$ NSC 680515 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 0.4672 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 3.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 3.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 2.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 3.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 4.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 -0.7460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -2.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 -2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -3.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -3.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 -2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 -2.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 -3.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 680515 > 518429, 26665074 > C16H15N3O > 265 > 7-(p-N,N-Dimethylaminophenylazo)benzofuran Benzenamine,4-(7-benzofuranylazo)-N,N-dimethyl- $$$$ NSC 689002 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -4.7415 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 1.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.1226 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 1.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 3.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -2.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 -2.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 -2.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -0.3726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 7 17 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 689002 > 51762-93-7 > 522180, 26725243 > C14H9NO4S > 287 > 9-Oxo-9H-thioxanthene-3-carboxamide10,10-dioxide $$$$ NSC 3753 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 2.1457 -0.3221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 2.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0014 -0.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7514 -2.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -0.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -2.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0014 -3.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -3.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7514 -4.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -0.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 0.4279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 1.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0504 1.1779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 -0.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 2.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 4.1779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 17 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 3753 > 70189, 26664272 > C15H16N2O3S > 304 > 4-amino-6,7-dihydro-5H -cyclopenta[b]pyridin-2-yl-4-methylbenzenesulfonate $$$$ NSC 5053 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 3.7540 3.4442 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -0.0852 0.6712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -0.6278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3820 0.3594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 -1.7425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4359 -1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4359 -3.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -3.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -4.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 4.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 2.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 4.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 3.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 -2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 -2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7004 0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3105 -1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M CHG 2 1 -1 3 1 M END > 5053 > 298-96-4 > 538958, 92764753 > C19H15N4.Cl > 335 > TT RT TTC PTB TPTZ Urocheck Uroscreen Vitastain Red tetrazolium Tetrazolium chloride $$$$ NSC 5476 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.7994 -1.0385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -3.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -0.2885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 4.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 3.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 2.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 2.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 1.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 1.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 2.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 1.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -4.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -4.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -4.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 0.4615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 1.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 -0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 18 2 1 1 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 M END > 5476 > 5455-90-3 > 71589, 26664518 > C18H26N2O2S > 334 $$$$ NSC 6101 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0284 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 5.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 -3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -4.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 -1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 -1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 0.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 -2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 6101 > 84-61-7 > 72096, 26732710 > C20H26O4 > 330 > HF 191 KP 201 Unimoll 66 Ergoplast FDC Dicyclohexyl phthalate 1,2-Benzenedicarboxylic acid, dicyclohexyl ester Phthalic acid, dicyclohexyl ester $$$$ NSC 7436 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 0.3093 1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 3.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -4.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -4.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -4.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -4.8929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 -1.8929 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -3.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 -0.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -1.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 4.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 4.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 4.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 6.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 7436 > 73313, 26664344 > C16H20N2O2S > 304 $$$$ NSC 7578 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.8963 1.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -4.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 4.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 4.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 2.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 4.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4944 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 -2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 -2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -2.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -2.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4944 -2.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 1.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -1.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 1.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 7578 > 81-79-8 > 73418, 26664533 > C21H13NO4 > 343 > Red Violet 2RN Acid Anthraquinone 1-Anilino-9,10-dihydro-9,10-dioxo-2-anthroic acid 2-Anthracenecarboxylic acid, 9,10-dihydro-9,10-dioxo-1-(phenylamino)- 2-Anthroic acid, 1-anilino-9,10-dihydro-9,10-dioxo- $$$$ NSC 9037 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.1039 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0922 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0922 0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 M END > 9037 > 3569-82-2 > 74626, 26664505 > C19H12O6 > 336 $$$$ NSC 11437 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.4538 -3.0714 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7529 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7529 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 2.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 2.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 -1.5714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2375 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 -3.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 11437 > 15934-77-7 > 76430, 26664430 > C17H16ClNO2 > 302 $$$$ NSC 12262 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 2.3156 2.7717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 1.2717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 1.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 2.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -1.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -1.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 -1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -3.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -3.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 -3.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -3.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 -3.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 5.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 2.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 1.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 -0.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 12262 > 5424-71-5 > 76981, 26664340 > C18H22N2O3 > 314 $$$$ NSC 12544 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.3507 5.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 -2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 0.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 16 2 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 M END > 12544 > 5409-91-6 > 77212, 26664463 > C15H10ClNO3S > 320 $$$$ NSC 12628 CML DOM 09012009462D 18 18 0 0 0 0 0 0 0 0999 V2000 -5.9133 -1.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 1.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 1.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4644 -1.6841 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 -0.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 -3.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 -1.1966 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8752 -0.4466 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5761 -2.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 1.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 1.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 1.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 3.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M CHG 2 11 1 12 -1 M END > 12628 > 5410-42-4 > 77283, 26664263 > C8H8AsNO8 > 321 > ANTINEOPLASTIC-12628 $$$$ NSC 12650 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -5.4332 4.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 0.0348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -1.4652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 -2.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 -2.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 -3.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 -3.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -4.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0450 3.5223 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 3.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1056 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -4.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 12 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 12650 > 5425-66-1 > 77304, 26665653 > C12H11AsN2O4 > 322 > ANTINEOPLASTIC-12650 $$$$ NSC 13156 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -5.8846 -0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8846 -1.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 -2.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -1.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -2.6925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -1.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 0.3075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 -0.4425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 0.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 0.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 2.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 3.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 3.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 2.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 0.3075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 -1.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 -1.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 -2.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 4.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 11 20 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 M END > 13156 > 5433-92-1 > 77681, 26664333 > C15H14N4O2S > 314 > 4-Amino-N-(3-methylquinoxalin-2-yl)benzenesulfonamide $$$$ NSC 13176 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 1.5845 2.0951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 5.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 4.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 4.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 3.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 2.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 -1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 -1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 -3.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 -3.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -4.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7326 1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7326 -0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3241 0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 -2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -3.7923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 M END > 13176 > 5424-11-3 > 77689, 89850442 > C22H26N2 > 318 $$$$ NSC 13616 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 0.8119 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3071 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3071 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 2.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 -1.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 -2.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 1.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 2.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6833 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6833 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 0.2813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -0.4688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 2.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 -4.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 -4.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 13616 > 5431-62-9 > 78018, 26664273 > C20H29N3O > 327 > 2-N-Cyclohexyl-1-N-(6-methoxyquinolin-8-yl)butane-1,2- diamine $$$$ NSC 14142 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -5.8474 -3.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 -1.0184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 1.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 -3.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 -0.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 0.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 -2.9819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -2.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 2.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 2.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 -2.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 -4.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 3.4278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 4.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 6.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 4.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 7 17 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 17 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 14142 > 5429-45-8 > 78375, 26665717 > C16H17N5O3 > 327 $$$$ NSC 14506 CML DOM 09012009462D 22 22 0 0 0 0 0 0 0 0999 V2000 4.9625 -0.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 0.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 -0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 -1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 -2.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 -4.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 -3.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 2.4654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 0.9654 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 0.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 -0.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -0.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2662 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 14506 > 78677, 89850484 > C17H33O4P > 332 $$$$ NSC 16722 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 2.3618 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -1.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -1.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -3.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -3.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -4.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 2.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 3.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 1.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1334 2.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 1.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 4.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1334 5.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4324 3.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 1.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -1.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -1.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 -1.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -4.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 M END > 16722 > 5463-22-9 > 80234, 26664524 > C16H14O6 > 302 > Vanillil $$$$ NSC 17128 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -4.6428 -4.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 -1.8194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 0.7219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -0.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 2.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 2.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 -0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 -1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -2.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 -3.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -3.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -4.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 1.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 3.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 4.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 4.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 4.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 12 2 1 6 0 0 0 13 3 1 1 0 0 0 11 4 1 6 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 1 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 1 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 1 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 1 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 17128 > 339-02-6 > 80530, 26664408 > C21H29FO3 > 348 $$$$ NSC 18883 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.3638 -0.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -3.5100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 -3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2609 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2609 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 -3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 3.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 M END > 18883 > 81840, 26664362 > C22H24N2S > 349 $$$$ NSC 24032 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 -2.5981 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END > 24032 > 85760, 26665883 > C22H18N2 > 310 $$$$ NSC 24951 CML DOM 09012009462D 31 37 0 0 0 0 0 0 0 0999 V2000 -0.9645 -4.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -1.5951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 -1.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5047 -2.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 2.9900 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3249 4.4400 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6364 0.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 -1.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 -0.6598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 3.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 3.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0492 0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 -1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0492 -1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 -0.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 -1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 -1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 -1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 -2.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -2.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 2 31 1 0 0 0 0 20 3 1 1 0 0 0 28 4 1 6 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 26 7 1 6 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 19 9 1 6 0 0 0 16 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 17 15 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 26 1 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M CHG 2 5 1 6 -1 M END > 24951 > 7248-28-4 > 86280, 26732706 > C21H22N2O3 > 350 > Genostrychnine N-Oxystrychnine Strychnine N-oxide Strychnine, N-oxide Strychnine N6-oxide STRYCHNINE, N-OXIDE Strychnine, Nb-oxide ALKALOIDS, SOLID, N.O.S. Strychnidin-10-one, 19-oxide Strychnine, 19-oxide $$$$ NSC 25435 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 0.7098 -0.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 -3.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1828 3.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 1.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 3.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 1.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 1.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0795 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -1.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -2.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -1.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 -2.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 -1.5520 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > 25435 > 3049-24-9 > 86615, 26664363 > C18H15O3P > 310 $$$$ NSC 25457 CML DOM 09012009462D 27 31 0 0 0 0 0 0 0 0999 V2000 -1.6947 0.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 0.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 3.4798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 5.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 4.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 4.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 5.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 4.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 3.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 3.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 2.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 2.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 -2.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4863 -3.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 -2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 -4.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 -2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3844 -4.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 -2.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 -3.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -4.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 -4.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 21 23 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END > 25457 > 86636, 26664359 > C24H16N2O > 348 $$$$ NSC 26349 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6689 -0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 -1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 -3.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 3.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 4.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 3.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 -3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 -2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -0.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -1.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 -1.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 26349 > 87219, 26664409 > C18H22O4 > 302 $$$$ NSC 26980 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 0.0214 10.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 8.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 7.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 8.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 10.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 10.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 8.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 9.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 10.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 9.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 11.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 11.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 12.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 6.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 6.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 5.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 4.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6534 10.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 7.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8743 7.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 12.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9644 8.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 3.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 7.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 10.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 14 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 6 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 1 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 1 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 20 21 1 0 0 0 0 M END > 26980 > 50-07-7 > 87663, 92763399 > C15H18N4O5 > 334 > Mitomycin Mitomycin C Mutamycin 7-Amino-9.alpha.-methoxymitosane Ametycine Mitomycinum MMC Mit-C Mito-C Ametycin $$$$ NSC 27305 CML DOM 09012009462D 23 26 0 0 0 0 0 0 0 0999 V2000 -4.2780 3.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.2886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 0.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 -0.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 -2.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 3.5021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 -1.5651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -0.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 1.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 3.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 2.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -2.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -1.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -5.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 -4.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 13 2 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > 27305 > 5856-48-4 > 87840, 26665815 > C13H16N4O4S > 324 $$$$ NSC 28080 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 3.2326 -0.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 2.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5616 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5616 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -2.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -2.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -4.2720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 3.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 4.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 4.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 28080 > 88274, 26664501 > C19H20O4 > 312 $$$$ NSC 30205 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2449 -3.6562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 3.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8429 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -3.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 -3.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 3.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 5.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 6.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 0.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 30205 > 89520, 26664474 > C21H18N2O > 314 $$$$ NSC 30260 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.6630 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 2.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 2.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -0.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 1.7108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -2.0310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 -3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 -2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 -2.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -3.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9130 2.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6630 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1630 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -0.5310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 -2.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 30260 > 89556, 26665746 > C15H15N3O3S2 > 349 > 4-Amino-N-(5-ethoxy-1,3-benzothiazol-2-yl)benzenesulfonamide $$$$ NSC 32673 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 4.1569 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1569 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2354 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2354 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 3.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 0.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 2.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 0.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 5 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 32673 > 6321-09-1 > 91092, 26665846 > C21H22N2O2 > 334 $$$$ NSC 32873 CML DOM 09012009462D 17 17 0 0 0 0 0 0 0 0999 V2000 -5.1329 -1.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 1.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 -1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -1.5339 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 -0.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 -2.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 1.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 1.9536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 1.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 -0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -2.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 32873 > 6266-19-9 > 91235, 26664328 > C9H12AsNO6 > 305 > ANTINEOPLASTIC-32873 $$$$ NSC 33353 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -6.3870 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6034 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 10 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 33353 > 91531, 26665826 > C19H16ClN3O > 338 $$$$ NSC 33478 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 2.2733 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 5.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5210 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 -0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -3.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 -3.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4694 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 21 1 0 0 0 0 4 6 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 33478 > 6275-63-4 > 91593, 26664459 > C19H24N2O3 > 328 $$$$ NSC 33738 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 4.8165 1.5578 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 4.5123 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -3.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -3.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 1.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 2.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 3.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 4.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 0.6555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 2.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -0.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 -5.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1978 -3.0945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 33738 > 91756, 26664458 > C15H12Cl2N2O3 > 339 $$$$ NSC 34219 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6685 0.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 3.1786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 -1.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 2.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 0.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 3.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8359 1.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -2.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 -2.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5656 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -3.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 -4.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 -3.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 34219 > 91972, 87335265 > C16H21ClO4 > 313 $$$$ NSC 34865 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.1347 1.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 3.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 -0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -1.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 -1.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 -2.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 -2.6447 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.8798 -1.8947 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5808 -4.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 0.3553 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -0.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 3.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 34865 > 7400-63-7 > 92277, 26665726 > C12H11AsN2O4 > 322 > ANTINEOPLASTIC-34865 $$$$ NSC 35582 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 3.6571 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6598 -0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 2.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 0.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1888 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 1.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9776 2.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 2.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 1.0152 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -1.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -1.0317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -2.8572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 -1.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 -0.2874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 -1.9418 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1886 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 19 1 0 0 0 0 4 8 2 0 0 0 0 5 14 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 35582 > 6270-36-6 > 92598, 26664542 > C15H10N2S4 > 347 $$$$ NSC 36693 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -3.2110 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 -0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 -0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -2.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 -2.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -3.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -5.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1786 -4.6406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -3.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5100 -0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 -1.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 3.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 0.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 3.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -1.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 3.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 3.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 5.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 6 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 6 0 0 0 4 5 1 0 0 0 0 4 16 1 1 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 25 17 1 6 0 0 0 21 18 1 6 0 0 0 22 19 1 6 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > 36693 > 465-92-9 > 93276, 26664486 > C20H28O4 > 332 > MARRUBIN Marrubin Marrubiin 2H-Naphtho[1,8-bc]furan-2-one, 6-[2-(3-furanyl)ethyl]decahydro-6-hydroxy-2a,5a,7-trimethyl-, [2aS-(2a.alpha.,5a.beta.,6.alpha.,7.alpha.,8a.alpha.,8b.alpha.)]- 8.beta.H-Labda-13(16),14-dien-19-oic acid, 15,16-epoxy-6.beta.,9-dihydroxy-, .gamma.-lactone $$$$ NSC 36758 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.2408 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0125 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 1.6563 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8389 -1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8389 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1379 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 -4.0125 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M CHG 2 7 1 20 -1 M END > 36758 > 93312, 26664449 > C15H15N3S.ClH > 306 $$$$ NSC 36923 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -5.6908 -2.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 -2.7044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 -1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 2.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 1.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 2.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 1.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 -1.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 -1.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 -2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 -4.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 3.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 3.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 13 3 1 6 0 0 0 14 4 1 1 0 0 0 12 5 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 1 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 1 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 1 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 M END > 36923 > 14124-60-8 > 93414, 87335410 > C20H31NO2 > 317 $$$$ NSC 37168 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.9891 3.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 4.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 3.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 4.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 3.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -3.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 -3.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -0.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 -1.8638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -4.4619 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0109 -4.4619 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7609 -5.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 20 1 0 0 0 0 12 16 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 37168 > 135-65-9 > 93615, 26665854 > C17H12N2O4 > 308 > Celcot RM Azotol NMA Diathol BS Azotol MNA C.I. 37515 Brenthol MN Naftolo MBS Naphtazol B Azoground BS Naphtoelan BS $$$$ NSC 37187 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 3.1886 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 37187 > 135-63-7 > 93629, 26665853 > C18H14ClNO2 > 312 > C.I. 37526 Naphtazol C Naphtol AS-KB Naphthol AS-KB Naphthanilid KB Naphtanilide KB Acco Naf-Sol AS-KB Acco Naphthol AS-KB Hiltonaphthol AS-KB Amanil Naphthol AS-KB $$$$ NSC 38090 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 1.7020 3.6989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 2.7118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 4.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 -1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 -1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 -1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 -3.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 -3.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 -3.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -3.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 -3.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 4.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 1.4571 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 2.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 0.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 0.1298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1127 -0.8739 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6540 -0.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 6 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 18 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 38090 > 6339-64-6 > 94242, 87335457 > C14H11N3O5S > 333 $$$$ NSC 39984 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 1.0038 0.8523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -3.6477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 -1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 -2.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -2.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 -1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 -3.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 3.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1924 3.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1924 5.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1924 -0.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -2.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 39984 > 95379, 26664316 > C17H12ClNO3 > 314 $$$$ NSC 40269 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 2.4233 1.1382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 2.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 3.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 2.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 4.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0802 3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 -1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 -2.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -2.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -3.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 -1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -4.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 -2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -4.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 40269 > 6973-57-5 > 95522, 87335607 > C22H18N2O > 326 $$$$ NSC 41098 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7124 2.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7124 -3.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 -2.4205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7124 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3105 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6095 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6095 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7124 -2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3105 -2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 2.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 0.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 2.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 5 20 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 41098 > 6307-22-8 > 96053, 87335718 > C18H14ClNO2 > 312 $$$$ NSC 43088 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 2.4357 0.5313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 2.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 4.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 5.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 2.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 4.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -2.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 -4.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -3.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 -6.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -4.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -6.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -6.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -2.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 -1.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 6.5313 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1367 7.2813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7348 7.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > 43088 > 6317-77-7 > 97580, 26664313 > C19H13NO3S > 335 $$$$ NSC 43506 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6365 2.2439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 1.4939 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -5.0013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 0.7439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 -0.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 3.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -2.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -2.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7346 2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7606 1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 4 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 43506 > 97923, 87336097 > C14H20ClN2O2P > 315 $$$$ NSC 44584 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.7358 1.2810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -0.6433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 3.6140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 -2.8933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 1.6067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 -0.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 -2.6068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 3.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 2.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9178 2.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -0.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -2.8933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 4.7437 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5032 4.5349 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5441 6.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 -4.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 -4.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 -5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 2 15 1 0 0 0 0 3 10 2 0 0 0 0 3 8 1 0 0 0 0 4 15 2 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 14 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M CHG 2 18 1 19 -1 M END > 44584 > 91495-43-1 > 98670, 87336274 > C12H14N8O2S > 334 $$$$ NSC 44750 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 2.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 -0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 -0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 -2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 -2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2802 1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.7297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 -3.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 -3.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.7297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 4.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 4.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 20 2 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 9 16 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 44750 > 98802, 87336285 > C15H8N2O6 > 312 $$$$ NSC 45527 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 0.4949 1.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -0.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 -0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -3.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 3.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 4.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 3.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 4.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 -0.3571 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 -0.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 -0.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 -1.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -3.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -3.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 M END > 45527 > 6300-10-3 > 99189, 26666082 > C14H16N4O2S > 304 $$$$ NSC 46213 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.8471 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 -2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 -4.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -4.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -4.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 2.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 4.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 4.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 2.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 4.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -6.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -7.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 -7.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 -1.8587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 0.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 0.3913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 6.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 7.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 8.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 46213 > 6341-38-4 > 99657, 26665101 > C19H24N2O2 > 312 $$$$ NSC 46492 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.9601 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 -2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -4.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 -4.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -4.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 2.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 4.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 4.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 2.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 4.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -6.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 -7.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -7.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -1.7935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 0.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 0.4565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 6.4565 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9602 7.2065 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6379 7.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 46492 > 6343-35-7 > 99897, 26665015 > C17H19N3O3 > 313 $$$$ NSC 48388 CML DOM 09012009462D 23 26 0 0 0 0 0 0 0 0999 V2000 6.8300 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 -1.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3752 2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5715 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 -1.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5715 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8706 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 -1.7334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 0.6937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 -2.0198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 2.4474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8706 -1.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9853 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 -1.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 0.2302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.4802 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 0.9802 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 -3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 2 20 1 0 0 0 0 3 16 2 0 0 0 0 3 18 1 0 0 0 0 4 17 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 48388 > 91368-20-6 > 547114, 92763330 > C12H10N8S2 > 330 > SRI 1370 Purine-6(1H)-thione, 1-[2-(purin-6-ylthio)ethyl]- Purine-6(1H)-thione, 1-(2-(purin-6-ylthio)ethyl)-, hydrate 6H-Purine-6-thione, 1,7-dihydro-1-[2-(1H-purin-6-ylthio)ethyl]- $$$$ NSC 50648 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.7675 0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 -0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 -0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6646 -0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 -1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 -1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6646 -1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 -2.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 -2.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 2.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 1.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 1.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -0.2609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 -0.2609 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3258 -1.7609 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6248 0.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 18 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 50648 > 71835-65-9 > 102316, 26666642 > C17H12N2O4 > 308 $$$$ NSC 50651 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.9669 4.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5034 2.8582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 -4.3553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 3.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5034 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8769 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 1.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4870 0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 -0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 -2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 -3.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 -3.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -4.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 3.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 0.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 -1.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 50651 > 132-61-6 > 102319, 26665172 > C19H13ClN2O2 > 337 > C.I. 37600 Naphtol AS-LB Naphtoelan LB Naphthoide LB Naphthol AS-LB Tulathol AS LB Solunaptol BTL Amarthol AS LB Naphtanilide LB Naphtol AS-LBLL $$$$ NSC 50690 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 2.3157 1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7776 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 -2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 -2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7776 -2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -2.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 1.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 -0.6522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 2.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 3.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 4.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 50690 > 4711-68-6 > 102349, 26665169 > C19H17NO3 > 307 > C.I. 37559 Naphthol AS-VL Cibanaphthol RPH Azoic coupling component 46 C.I. Azoic Coupling Component 30 C.I. Azoic Coupling Component 46 3-Hydroxy-2-naphtho-p-phenetidide 2-Naphthalenecarboxamide, N-(4-ethoxyphenyl)-3-hydroxy- 2-Naphtho-p-phenetidide, 3-hydroxy- $$$$ NSC 51683 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.2362 1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 0.4773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 -0.2727 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 -1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 2.7273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 2.7273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4324 -2.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7314 -1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 2 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 21 22 1 0 0 0 0 M END > 51683 > 6943-27-7 > 103012, 26665133 > C17H18ClN3O > 316 > N-(4-Chlorophenyl)-6-methoxy-3,4-dihydroquinoline-1(2H)-carboximidamide $$$$ NSC 55152 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -8.2500 -0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -0.5996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -0.5996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.5995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -0.5995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 23 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 26 1 0 0 0 0 M END > 55152 > 34066-75-6 > 104955, 26666228 > C20H18N4O2 > 346 $$$$ NSC 59814 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.9605 2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 3.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -2.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 4.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 -3.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 -3.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -1.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 1.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 -1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 -0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 -4.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 -2.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 M END > 59814 > 125-13-3 > 107894 > C20H15NO3 > 317 > Lavema Critex Isolax Recolon Neodrast Nourilax Normalax Hoscolax Veripaque Propellax $$$$ NSC 60013 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.5981 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 8 2 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 M END > 60013 > 6448-91-5 > 108069, 26666794 > C14H8Cl2N2O2 > 307 > 9,10-Anthracenedione, 2,6-diamino-1,5-dichloro- Anthraquinone, 2,6-diamino-1,5-dichloro- $$$$ NSC 60183 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.1332 -0.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 0.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 -0.5763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 3.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 4.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2473 3.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 -2.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 -2.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 -3.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 -3.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 -4.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 -1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -3.2164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -0.1128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5736 0.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 5.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > 60183 > 6940-73-4 > 108223, 89854972 > C14H18N2O4S > 310 $$$$ NSC 60423 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.1534 3.3193 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 1.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 0.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 -0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 0.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 -1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 -0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 0.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1953 -2.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6048 -3.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 -3.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -1.5635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 1.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1190 0.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7171 0.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0161 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 60423 > 6940-93-8 > 108446, 26665118 > C16H17ClN2O3 > 321 $$$$ NSC 61642 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 1.4989 -1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 1.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 1.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 -0.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 -0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -2.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6950 1.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 3.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 3.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 3.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 3.8077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -3.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 10 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 M END > 61642 > 109063, 26666765 > C18H16N8 > 344 $$$$ NSC 62375 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -6.4361 -3.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 -3.1023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -1.6023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 1.3977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 2.8977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 5.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 2.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 3.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 -1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -3.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 -0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 -3.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -3.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 -0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 5.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 3.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 62375 > 6972-90-3 > 109502, 89855412 > C16H30N4O2 > 310 $$$$ NSC 64672 CML DOM 09012009462D 27 29 0 0 0 0 0 0 0 0999 V2000 -6.5806 -3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 -0.9821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 1.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -3.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -0.5186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -2.9456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -4.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 2.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6248 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6248 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 2.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5806 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 4.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 4.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 26 27 1 0 0 0 0 M END > 64672 > 110378, 89855478 > C15H16N6O4 > 344 $$$$ NSC 65689 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 -4.6549 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 2.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 -2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 -2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 4.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 65689 > 476-70-0 > 110989, 26665147 > C19H21NO4 > 327 > Boldin BOLDINE Boldine Uniboldina (S)-Boldine (+)-(S)-Boldine 4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (S)- 6a.alpha.-Aporphine-2,9-diol, 1,10-dimethoxy- $$$$ NSC 68116 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0987 -0.8393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -0.0893 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 1.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 -0.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -2.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 -3.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -2.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -3.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 -2.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 1.0598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 2.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 4.1393 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 1.6879 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 68116 > 88584-09-2 > 112516, 89855552 > C11H21Cl2N2O2P > 315 $$$$ NSC 69359 CML DOM 09012009462D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.0395 -0.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 -3.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 -1.4627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 3.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 3.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 2.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 0.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 -1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 -2.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 -0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 -2.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 1.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 17 2 0 0 0 0 3 20 2 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 69359 > 3532-43-2 > 113267, 26665037 > C19H14N2O2 > 302 $$$$ NSC 70413 CML DOM 09012009462D 24 28 0 0 0 0 0 0 0 0999 V2000 -0.5055 -1.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 1.7880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -1.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 1.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 -0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -1.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 2.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -1.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 1.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 2.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 0.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 2 23 1 0 0 0 0 3 16 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 1 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 15 1 1 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 70413 > 465-65-6 > 113816, 26665154 > C19H21NO4 > 327 > Narcon Narcan Nalone Naloxone l-Naloxone EN 1530 base (-)-Naloxone n-Allylnoroxymorphone Normorphinone, N-allyl-dihydro-14-hydroxy- Morphinan-6-one, 4,5.alpha.-epoxy-3,14-dihydroxy-17-(2-propenyl)- $$$$ NSC 71097 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.1809 0.8864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -5.8636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 -2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -4.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 3.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 4.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 3.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 5.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 4.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 0.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 0.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 71097 > 7209-75-8 > 114213, 26664963 > C18H12ClNO2 > 310 $$$$ NSC 71866 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.3094 -3.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 -3.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 5.1667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 -1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 -1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 -3.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 -0.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 2.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 -5.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -0.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 17 1 0 0 0 0 15 16 3 0 0 0 0 M END > 71866 > 91062-86-1 > 114743, 26666069 > C11H9BrN6 > 305 $$$$ NSC 71881 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 -5.9539 0.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 2.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0365 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0365 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6548 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6548 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2529 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2529 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 71881 > 532-05-8 > 114758, 26664962 > C19H14N4O > 314 > Babesan Bis(6-quinolyl)urea 1,3-Di-6-quinolylurea N,N'-Diquinolyl-6-urea sym.-Di-(6-quinolyl)urea Urea, N,N'-di-6-quinolinyl- Urea, 1,3-di-6-quinolyl- $$$$ NSC 76988 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0590 -3.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 0.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 -1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 -1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 -2.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -2.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2552 0.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2552 -2.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 3.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -3.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 2.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 17 21 1 0 0 0 0 M END > 76988 > 577-26-4 > 118015, 26666227 > C15H10O7 > 302 $$$$ NSC 79486 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.3367 3.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 1.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 1.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 -0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 -0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2466 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8567 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9750 -2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4833 -2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 3.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -2.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 -1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 -0.3801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 -0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6467 -1.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 -0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2448 -1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 1.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 1.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 79486 > 65266-47-9 > 119466, 89855827 > C21H28N2O2 > 340 $$$$ NSC 79559 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.6624 0.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 -1.1597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -2.6597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 1.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 1.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -1.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 -0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -3.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -3.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -4.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -4.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -5.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 5.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 5.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 7.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 4.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 4.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 3.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -5.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 79559 > 535-03-5 > 119493, 89855828 > C18H16N2O3 > 308 $$$$ NSC 81750 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -6.9274 -2.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 0.1248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 2.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 -2.1252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 0.5883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 2.0149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -1.8387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 0.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 -1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0280 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 -1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9274 0.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 -3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 0.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5280 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2780 1.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2780 -0.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 7 17 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 81750 > 7000-61-5 > 120713, 26666772 > C15H15N5O4 > 329 $$$$ NSC 82560 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.7994 2.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 3.7164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3854 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 5.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -0.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 0.2277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 2.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 -2.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 -0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -1.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2660 3.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 4.6403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 2.7925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -3.6952 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5778 -2.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 -4.8302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 -4.6759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 M END > 82560 > 2877-68-1 > 121149, 26666770 > C10H11N7O3S > 309 $$$$ NSC 83497 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.0565 1.4022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -0.0978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 -3.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2526 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2526 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5517 -0.8478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8507 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 3.6522 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -3.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 M END > 83497 > 121663, 26664664 > C19H22N2OS > 326 $$$$ NSC 86467 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.2421 -4.9086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -0.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 0.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 5.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 4.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 4.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 3.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 2.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 2.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -0.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 -2.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 -2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -3.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 -3.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 -3.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0055 -2.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1074 -4.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7339 -5.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 4.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 13 2 1 6 0 0 0 14 3 1 1 0 0 0 12 4 1 6 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 1 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > 86467 > 1428-66-6 > 123328, 26664707 > C20H24O4 > 328 $$$$ NSC 87084 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.8857 3.0209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 0.5939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 0.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 0.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6113 3.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 2.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9104 2.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 1.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9104 1.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6113 0.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 3.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 -0.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 0.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -3.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -4.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 -3.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -4.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 87084 > 123897, 26664670 > C17H17NO4S > 331 $$$$ NSC 87136 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.9536 3.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -2.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 -5.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 5.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 5.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 6.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 1.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 1.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 87136 > 66307-43-5 > 123934, 89854168 > C19H24N2O2 > 312 > .alpha.-Phenoxymethyl-4-phenyl-1-piperazineethanol 1-Piperazineethanol, .alpha.-phenoxymethyl-4-phenyl- 1-Piperazineethanol, .alpha.-(phenoxymethyl)-4-phenyl- $$$$ NSC 87838 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 -2.1341 1.5536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 3.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 0.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3303 1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 0.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3303 0.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 -2.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 -0.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 -5.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -2.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -0.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 3.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 2.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 27 28 2 0 0 0 0 M END > 87838 > 124373, 26664671 > C22H22N2O2 > 346 $$$$ NSC 90749 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -5.8739 -1.0435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8739 1.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 1.2065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -1.0435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 3.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -2.5435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 -0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 -1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 -0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 -1.0435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8174 -0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 -1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 -2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8174 -3.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 90749 > 60045-59-2 > 397439, 26666676 > C15H17N3O2S > 303 $$$$ NSC 91378 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 1.1431 0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 2.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 5.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6383 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6383 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 -1.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6511 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6511 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -6.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6511 -6.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -1.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 2.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 91378 > 66307-45-7 > 397825, 26664674 > C20H26N2O3 > 342 > .alpha.-[m-(Methoxyphenoxy)methyl]-4-phenyl-1-piperazineethanol 1-Piperazineethanol, .alpha.-[m-(methoxyphenoxy)methyl]-4-phenyl- 1-Piperazineethanol, .alpha.-[(3-methoxyphenoxy)methyl]-4-phenyl- $$$$ NSC 91382 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 0.5196 0.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 1.6800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0148 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0148 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 -2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6765 -2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2746 -2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6765 -4.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2746 -4.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 -5.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 -6.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -2.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 1.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3138 4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 91382 > 397829, 26664690 > C21H28N2O2 > 340 $$$$ NSC 92892 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.3836 -4.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 4.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -4.2375 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -4.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -5.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 2.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 92892 > 398805, 26666813 > C13H12AsNO5 > 337 > ANTINEOPLASTIC-92892 $$$$ NSC 93033 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 4.8008 2.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 2.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 4.3696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 5.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 6.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 4.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 5.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 -2.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -2.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 -3.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -3.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -4.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 -4.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5915 -3.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 -6.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 -1.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -1.6304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -0.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 0.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 93033 > 4116-42-1 > 398914, 26666812 > C13H11N3O6 > 305 $$$$ NSC 95204 CML DOM 09012009462D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.6760 2.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 1.0775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -3.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 -1.1725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 -0.4225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 0.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 0.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 -1.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 1.0775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9221 1.0775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 1.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 2.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 2.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 0.3275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -0.9715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 -3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 16 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 95204 > 13259-52-4 > 400130, 26664678 > C10H19N4O3PS > 306 $$$$ NSC 95916 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -6.8419 -0.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5429 1.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 3.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -0.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 1.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 3.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 -0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 1.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 -0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 -0.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 -0.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5429 -0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8419 2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 -3.2992 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6135 -3.2992 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3635 -4.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 7 17 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 24 1 25 -1 M END > 95916 > 400615, 92764570 > C16H17N5O4 > 343 $$$$ NSC 653004 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.9599 2.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 2.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 2.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 2.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 2.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2589 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 2.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 2.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 0.5659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 -1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -1.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -2.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -3.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -4.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -3.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 653004 > 505915, 26664991 > C17H25NO3 > 291 > Cyclohexanol, 1-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquino linyl)- $$$$ NSC 1014 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -2.9978 1.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 -0.2885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 4.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 1.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -3.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 -3.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 -0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 -0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 1.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8949 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 1.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 -1.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 2 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 M END > 1014 > 5335-98-8 > 67877, 89852613 > C22H19N3O > 341 > 7-[.ALPHA.-[(4-METHYL-2-PYRIDYL)AMINO]BENZYL]-8-QUINOLINOL $$$$ NSC 22070 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.9081 -2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -1.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 -0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -2.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 -1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 -2.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 -0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 -4.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 3.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 4.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 4.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 3 4 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > 22070 > 28272-18-6 > 541984, 92763316 > C17H22O5 > 306 > Chrysanthin PYRETHROSIN Pyrethrosin Germacra-4,11(13)-dien-12-oic acid, 1.beta.,10-epoxy-6.alpha.,8.alpha.-dihydroxy-, 12,8-lactone, acetate, (E)- Oxireno[8,9]cyclodeca[1,2-b]furan-8(2H)-one, 6-(acetyloxy)-1a,3,6,6a,7,9a,10,10a-octahydro-4,10a-dimethyl-7-methylene-, [1aR-(1aR*,4E,6R*,6aR*,9aS*,10aR*)]- Germacra-4,11(13)-dien-12-oic acid, 1.alpha.,10.alpha.-epoxy-6,8.beta.-dihydroxy-, 12,8-lactone, acetate $$$$ NSC 26112 CML DOM 09012009462D 17 18 0 0 0 0 0 0 0 0999 V2000 2.8543 4.0948 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 4.0948 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 0.9911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 0.9911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 2.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 0.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 2.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 -3.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 -0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 -3.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 26112 > 87036, 26664410 > C13H8Cl4 > 306 $$$$ NSC 33570 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.7036 -0.6562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 -2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8998 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8998 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 3.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 33570 > 6275-21-4 > 91645, 89853251 > C21H23NO2 > 321 $$$$ NSC 36525 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -6.0350 1.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 -0.9284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -0.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -0.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 -2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 -0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1213 -0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 3.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3341 -0.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 -2.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 1.7851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8713 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6213 -0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8713 -2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3341 2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 18 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 36525 > 93147, 26664548 > C18H22N4O3 > 342 > 8-[(4-tert-butylphenoxy)methyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione $$$$ NSC 43271 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.4538 -3.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 0.4167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -3.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -5.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -1.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 6.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 3 13 2 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 17 18 3 0 0 0 0 M END > 43271 > 6303-42-0 > 97727, 26664431 > C12H10BrN5 > 304 $$$$ NSC 53874 CML DOM 09012009462D 21 21 0 0 0 0 0 0 0 0999 V2000 -4.0259 1.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 2.5803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 4.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 -3.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -2.0937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 4.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 4.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 2.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 1.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -3.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -4.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 -1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 -1.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 -3.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 2.4063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 0.1563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 53874 > 6625-03-2 > 104232, 89856153 > C8H11Cl2NO3.C4H9NO > 327 $$$$ NSC 56779 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.0075 1.8974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 -0.2045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 -0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -1.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 -1.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 -2.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2247 3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7247 3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4747 2.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2247 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4747 2.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7247 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8507 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 -3.2159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 -0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 0.4056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9435 -2.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 -1.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9435 -4.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 3 16 2 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 56779 > 548253 > C15H13N3O2.ClH > 304 $$$$ NSC 87010 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -5.9385 1.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 1.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -3.1429 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 -0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 -3.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6394 2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6394 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9385 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 3.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 M END > 87010 > 123829, 26664706 > C16H16ClN3O > 302 $$$$ NSC 636734 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 2.1651 1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 3.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6292 -1.4643 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.6292 -2.9643 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 636734 > 498285, 26664982 > C17H13NO3 > 279 $$$$ NSC 6268 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.7888 -0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 0.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 0.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 -0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9025 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9025 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3869 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3869 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6860 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6860 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 -2.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 4 2 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 6268 > 3789-74-0 > 72257, 26664511 > C18H14N4O2 > 318 $$$$ NSC 11307 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -6.0119 -1.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7129 0.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4138 -1.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4138 3.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 1.3246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 -1.1024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4138 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9435 -1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 -1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 -2.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7129 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0119 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4138 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 2.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 16 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 11307 > 5415-84-9 > 76327, 26664366 > C16H18N4O3 > 314 $$$$ NSC 26113 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3759 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 -1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 -0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 -3.7837 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 -0.6219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 -3.9927 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 -0.9600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 1.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 3.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 3.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 2.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 0.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 6 1 0 0 0 0 2 4 2 0 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 26113 > 61355-19-9 > 87037, 26664478 > C14H8Cl4 > 318 $$$$ NSC 35545 CML DOM 09012009462D 23 26 0 0 0 0 0 0 0 0999 V2000 0.0744 0.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 1.7847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -0.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 -0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 -1.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 -1.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 2.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 2 23 1 0 0 0 0 3 16 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 6 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 35545 > 847-86-9 > 92565, 26664497 > C18H23NO3 > 301 > Dihydrothebainone THEBAINONE, DIHYDRO- Thebainone, dihydro- (-)-Dihydrothebainone Thebainone, dihydro-* Morphinan-6-one, 4-hydroxy-3-methoxy-17-methyl- $$$$ NSC 43998 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.4941 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -3.9000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.3913 -3.1500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.0922 -5.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 25 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 24 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 21 1 22 -1 M END > 43998 > 6311-06-4 > 98272, 87336252 > C18H14N4O2 > 318 $$$$ NSC 47680 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.4613 -0.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 1.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 -4.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -2.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 -0.4737 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 4.0263 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 3.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 4.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 3.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 -1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 -2.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 -3.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0594 -3.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 -0.4737 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 3 16 2 0 0 0 0 4 13 2 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 47680 > 91961-85-2 > 100559, 26665098 > C12H10Cl2N2OS > 301 $$$$ NSC 48443 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 3.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 M END > 48443 > 6641-18-5 > 100980, 89854631 > C20H32N2O2 > 332 $$$$ NSC 66695 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.2259 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 -2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7211 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 6 19 2 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 9 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 22 23 1 0 0 0 0 M END > 66695 > 6964-59-6 > 111673, 89855533 > C12H10BrN3O4 > 340 $$$$ NSC 73254 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.0047 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 1.3916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 2.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 0.6416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 -0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -1.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 2.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 3.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3632 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 2.4719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 -3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 -3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 -4.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -4.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 -3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 -0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9428 -0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 1.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 2.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 2.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 73254 > 53-89-4 > 115613, 89855687 > C22H25N3O > 347 > PPBP Telon KB 95 Reubenil Reublonil Benzometan Benzpiperylon Benzpiperylone Benzpiperilone 3H-Pyrazol-3-one, 1,2-dihydro-2-(1-methyl-4-piperidinyl)-5-phenyl-4-(phenylmethyl)- $$$$ NSC 80313 CML DOM 09012009462D 25 29 0 0 0 0 0 0 0 0999 V2000 -1.3889 1.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -4.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 1.3133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 3.6215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 2.1950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 4.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 4.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 3.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 2.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 2.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 -0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 -0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9869 -0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 -0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 -2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 -2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 -3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 -3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 24 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 M END > 80313 > 119768, 26665017 > C20H11N3O2 > 325 $$$$ NSC 94600 CML DOM 09012009462D 26 30 0 0 0 0 0 0 0 0999 V2000 -2.7829 0.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.5789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1979 2.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 -1.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7566 -4.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -0.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -1.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 -2.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 -2.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 0.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 2.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7829 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6800 2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 0.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6800 0.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -2.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 -4.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 24 1 1 0 0 0 11 25 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 25 26 1 0 0 0 0 M END > 94600 > 7689-03-4 > 399733, 26732559 > C20H16N2O4 > 348 > NSC 100880 CAMPTOTHECIN CAMPTOTHECIN CAMPTOTHECIN Camptothecin 20(S)-Camptothecine 21,22-Secocamptothecin-21-oic acid lactone 1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (S)- Camptothecine $$$$ NSC 524385 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.4581 -1.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 3.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 1.3555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -1.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 1.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 -0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 1.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 2.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 0.1420 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4973 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 -2.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 524385 > 481779, 26665076 > C11H16N4O2S > 268 $$$$ NSC 680516 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -6.9675 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9675 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6685 -2.7273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6685 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 0.2727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 -0.4773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 2.5227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3219 1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 680516 > 518430, 26664972 > C18H18N4 > 290 $$$$ NSC 30622 CML DOM 09012009462D 27 29 0 0 0 0 0 0 0 0999 V2000 -2.9291 3.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -1.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 1.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -0.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 0.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 -1.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 -4.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 0.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 1.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 3.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 3.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 3.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 -0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 -2.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 -3.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 -3.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -2.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 -3.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 -4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 5.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 4.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 2.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 20 2 1 6 0 0 0 3 14 2 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 15 2 0 0 0 0 18 6 1 6 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 2 0 0 0 0 11 13 1 0 0 0 0 11 26 1 1 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 M END > 30622 > 480-81-9 > 89765, 26664367 > C18H23NO5 > 333 > Jacodine NSC 30622 Seneciphyllin SENECIPHYLLINE Pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-methyl-5-methylene(1,6)dioxacyclododecino[2,3,4-gh]- Senecionan-11,16-dione, 13,19-didehydro-12-hydroxy- Seneciphylline $$$$ NSC 19123 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.6041 3.6243 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 1.3743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 3.6243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 3.3378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 2.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 -1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 -0.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 -3.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 -3.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -3.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -0.8757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -3.8757 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1902 -5.3757 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4892 -3.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 4.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 9 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 10 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 2 18 1 19 -1 M END > 19123 > 5444-57-5 > 82057, 26665856 > C12H9ClN6O2 > 305 $$$$ NSC 3064 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 0.5716 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1697 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1697 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1697 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7274 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 2 11 1 0 0 0 0 3 15 2 0 0 0 0 3 14 1 0 0 0 0 4 17 2 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 3064 > 6266-58-6 > 69613, 26664392 > C16H16N4O4 > 328 > X 14 U 2112 NSC 3064 6,7-Dimethyl-9-(2-acetoxyethyl)isoalloxazine 7,8-Dimethyl-10-(2-acetoxyethyl)isoalloxazine 10-(2-Acetoxyethyl)-7,8-dimethylisoalloxazine 7,8-Dimethyl-10-(2'-acetoxyethyl)isoalloxazine Isoalloxazine, 10-(2-hydroxyethyl)-7,8-dimethyl-, acetate WLN: T C666 BN DNVMV INJ B2OV1 L1 M1 Benzo[g]pteridine-2,4(1H,3H)-dione, 10-[2-(acetyloxy)ethyl]-7,8-dimethyl- $$$$ NSC 33575 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -2.7098 -0.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -1.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -1.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6511 -1.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -1.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6512 -3.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -3.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -3.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2181 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 -3.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -3.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 3.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 3.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4516 1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5535 2.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0453 2.8704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6554 4.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9270 1.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 5 26 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 33575 > 65406-87-3 > 91648, 26664308 > C23H23NO2 > 345 $$$$ NSC 45545 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.3017 -4.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 -4.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 -1.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 0.6844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.4344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 -6.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 -4.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -7.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -4.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 -6.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 -2.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 -1.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 -4.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 5.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 5.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 5.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 -1.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 7.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 8.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 8.1844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 45545 > 6300-17-0 > 99197, 26666803 > C16H12N4O3 > 308 $$$$ NSC 48617 CML DOM 09012009462D 26 30 0 0 0 0 0 0 0 0999 V2000 -0.4496 -1.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 0.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -0.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 4.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 2.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 2.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 0.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 0.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 -1.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -1.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 -2.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9242 -3.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -3.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 -3.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 -4.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 4.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 14 2 1 1 0 0 0 12 3 1 6 0 0 0 4 7 2 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 1 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 1 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 1 0 0 0 M END > 48617 > 5108-93-0 > 101103, 89854637 > C20H28N2O > 312 $$$$ NSC 60659 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.9743 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1704 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1704 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 6 1 0 0 0 0 2 9 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 60659 > 6627-38-9 > 108645, 26665121 > C20H16N4 > 312 $$$$ NSC 63543 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -5.9148 -3.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 2.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -1.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 0.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 -1.6713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 -0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 -0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 -0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -0.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 -0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 -2.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 -2.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -3.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -3.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 2.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 3.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 4.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 3.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 10 2 0 0 0 0 13 3 1 6 0 0 0 14 4 1 1 0 0 0 12 5 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 1 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 1 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 1 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 63543 > 4368-11-0 > 110093, 89855454 > C21H26O3 > 326 > Pregna-1,4-diene-3,11,20-trione Pregna-1,4-diene-3,11,20-trione $$$$ NSC 64859 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.1999 -1.1973 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -3.6243 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 1.5434 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -3.3107 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 3.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 1.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -1.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 -1.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 -0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 2.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 3.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 4 15 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 64859 > 6968-50-9 > 110512, 89855481 > C10H6Cl4N2O2 > 328 $$$$ NSC 70895 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -4.2723 -0.7300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 1.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 -0.7300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 -0.4435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 0.7700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -2.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 -3.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -4.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -4.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 -2.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 -1.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 3.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 8 2 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 70895 > 114067, 89855600 > C12H15Cl2N5O > 316 $$$$ NSC 76015 CML DOM 09012009462D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.5981 1.7727 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.2273 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.7727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -1.2273 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 1.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 1.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 8 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 M END > 76015 > 5006-58-6 > 117385, 26665029 > C7H6Br3N > 344 $$$$ NSC 81493 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -5.8326 -2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8326 0.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 0.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 -2.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 0.6802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -1.7468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 2.0648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 2.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1228 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -0.5333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 17 2 0 0 0 0 7 11 1 0 0 0 0 8 16 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 81493 > 120600, 26664715 > C13H13N5O2S > 303 $$$$ NSC 81856 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.4023 -2.4643 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -5.4643 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 2.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 -2.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 -4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 -5.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 4.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 2.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -2.4643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 -0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -0.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 5.7857 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8042 6.5357 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7939 6.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 3 14 2 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 81856 > 120756, 26666771 > C12H8Cl2N4O3 > 327 $$$$ NSC 83961 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -5.5191 2.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 4.7535 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 0.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 2.9670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -2.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -1.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 -3.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7688 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 3 10 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 83961 > 92103-06-5 > 121841, 89854070 > C14H11ClN4O2 > 303 $$$$ NSC 25673 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.5915 -1.4022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 3.0978 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 1.5978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 3.8478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 3.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 3.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2925 0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2925 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 -1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -3.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -3.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -3.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 3 10 2 0 0 0 0 3 16 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 25673 > 6332-48-5 > 86765, 26664356 > C17H12Cl2N2O2 > 347 $$$$ NSC 96541 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 0.5413 0.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 3.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 21 22 3 0 0 0 0 23 24 2 0 0 0 0 M END > 96541 > 26455-95-8 > 400897, 92764578 > C21H14N2O > 310 > 1-Benzoyl-1,2-dihydrobenzo[f]quinaldonitrile Benzo[f]quinoline-3-carbonitrile, 4-benzoyl-3,4-dihydro- Benzo[f]quinoline-3-carbonitrile, 4-benzoyl-3,4-dihydro- $$$$ NSC 96996 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.6495 1.0673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -3.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -1.1827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 2.5673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 4.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 5.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 4.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -3.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -3.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -4.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -4.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 7 1 0 0 0 0 2 11 2 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 16 2 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 2 0 0 0 0 M END > 96996 > 1897-89-8 > 401311, 26664623 > C22H17N3O > 339 > B 169 Piriqualone 2-[2-(2-Pyridyl)vinyl]-3-o-tolyl-4(3H)-quinazolinone 4(3H)-Quinazolinone, 3-(2-methylphenyl)-2-[2-(2-pyridinyl)ethenyl]- 4(3H)-Quinazolinone, 2-[2-(2-pyridyl)vinyl]-3-o-tolyl- $$$$ NSC 99634 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2399 -0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -3.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 2.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 2.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 4.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 5.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 2.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 4.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 0.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -5.3523 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5390 -6.1023 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0591 -6.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -0.8523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 0.6477 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 0.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 0.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 6.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 99634 > 403303, 26664682 > C14H14N2O5S > 322 $$$$ NSC 99660 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.4163 -0.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4163 -1.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 -2.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -1.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -2.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 1.9962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -2.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 -1.0038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9901 1.5943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 2.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 2.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 1.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 0.2098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4901 1.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2401 2.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 21 22 1 0 0 0 0 M END > 99660 > 6559-89-3 > 403312, 26664652 > C14H21N5OS2 > 339 > 8-[(1-Ethylpiperidin-3-yl)sulfanyl]-1,3-dimethyl-6-thioxo-1,3,6,7-tetrahydro-2H-purin-2-one $$$$ NSC 99663 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.6054 -0.4981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 1.7519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 4.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 -0.4981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 2.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 3.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -0.2116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.0019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.5962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 2.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 1.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -2.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -4.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -4.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -2.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6054 2.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 7 18 2 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 9 17 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 M END > 99663 > 6466-14-4 > 403315, 26666759 > C13H13N5OS2 > 319 > 8-[(2-Pyridylmethyl)thio]-2-thiotheophylline Theophylline, 8-[(2-pyridylmethyl)thio]-2-thio- $$$$ NSC 101789 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 0.3366 -0.2963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 2.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 2.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 3.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -2.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -1.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 -2.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -2.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 -1.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 2.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -4.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 2.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 23 2 0 0 0 0 M END > 101789 > 404596, 26664640 > C22H17NO > 311 $$$$ NSC 105348 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 0.5543 6.2844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 4.8578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 -2.3399 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 5.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 4.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 4.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 2.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 3.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -3.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 -1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -4.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -4.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 0.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 -5.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -6.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -3.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 -5.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 105348 > 7000-47-7 > 405917, 26666753 > C18H16ClNO3 > 330 $$$$ NSC 105781 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 -1.6413 -2.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 -4.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 0.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 2.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 -2.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 -2.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 -0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6249 0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 4.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 3.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 2.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9814 2.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 17 2 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 105781 > 406227, 26666182 > C19H16N2O2 > 304 $$$$ NSC 105798 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.1082 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 -5.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3045 -5.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 -2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 5.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 8.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 105798 > 19872-72-1 > 406241, 26664657 > C17H16N2O5 > 328 $$$$ NSC 105827 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5477 0.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 -2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1878 -0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 3.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 3.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 2.5054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -0.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 -1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 0.3200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 2.5054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 -1.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -3.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -3.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 105827 > 22242-90-6 > 406267, 26666751 > C12H15N5O4S > 325 > THIOSANGIVAMYCIN Thiosangivamycin SANGIVAMYCIN,-THIO 7H-Pyrrolo[2,3-d]pyrimidine-5-carbothioamide, 4-amino-7-.beta.-D-ribofuranosyl- 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-7-.beta.-D-ribofuranosylthio- $$$$ NSC 106464 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.3460 -1.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 -1.1059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 1.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 -1.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 3.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 1.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 3.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 2.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 1.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 1.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 -2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 -3.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 -4.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -5.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 2.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 5.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5761 5.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 23 24 1 0 0 0 0 M END > 106464 > 406695, 92764286 > C17H20N2O5 > 332 $$$$ NSC 110332 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 2.2175 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 -3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4559 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0145 0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0047 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 4.3068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 2.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 3.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 2.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 -0.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 -3.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4136 -3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 110332 > 409085, 92764515 > C16H21N3O3 > 303 $$$$ NSC 110562 CML DOM 09012009462D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4060 -3.9844 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 -2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 1.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 2.7656 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 3.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 4.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 M END > 110562 > 409165, 26732571 > C10H8BrNO3S > 302 $$$$ NSC 111194 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3555 0.5870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 2.0870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 2.0870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 4.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 2.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 5.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 4.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 2.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 2.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 -2.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 -3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -2.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -4.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -6.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 -6.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 0.5870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 M END > 111194 > 409496, 26664936 > C18H19ClN2OS > 347 $$$$ NSC 112203 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 1.8035 -1.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 -1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 -1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 -1.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 -1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 0.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8485 -1.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 3.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 3.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8485 2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 -3.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 1.0780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 2.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -0.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -2.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 -3.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 18 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 21 22 1 0 0 0 0 M END > 112203 > 26909-51-3 > 409910, 93577076 > C15H21NO6 > 311 $$$$ NSC 114449 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.7329 4.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4332 2.1946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 3.7445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 2.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -0.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 0.1330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 2.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -3.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -0.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 -2.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 -1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 3.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 2.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 -0.3861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 5.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 -3.9877 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7278 -2.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 -5.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -5.0179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 M END > 114449 > 411044, 26666823 > C12H14N6O4S > 338 $$$$ NSC 114997 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0057 2.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 2.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -3.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -3.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -4.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -4.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -5.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 4.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4692 3.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4692 6.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 3.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 6.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 4.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 -0.2566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 1.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9201 -1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9201 -2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -1.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -5.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 114997 > 411459, 93577170 > C18H18N2O4 > 326 $$$$ NSC 116397 CML DOM 09012009462D 24 28 0 0 0 0 0 0 0 0999 V2000 0.1994 1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -0.8633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 0.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 0.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 -0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 -0.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -0.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 19 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 22 23 1 0 0 0 0 M END > 116397 > 412276, 93577190 > C20H27NO3 > 329 $$$$ NSC 120290 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -5.3969 -1.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -2.5677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3932 -0.1540 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 3.7277 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 2.7406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 4.0396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 2.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 1.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 2.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 1.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 -0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 -2.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -3.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 -4.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 -2.7960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 -0.8451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8554 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -0.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 120290 > 414729, 26666872 > C12H8N6O2S2 > 332 $$$$ NSC 120622 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.9525 0.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4006 -0.8443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 -0.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 -1.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -1.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 -3.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -3.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 -3.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 2.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 3.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 4.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 4.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 2.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 1.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4006 0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -3.8443 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0946 -3.0943 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7956 -5.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 120622 > 19157-68-7 > 415007, 26664730 > C16H16N2O5 > 316 $$$$ NSC 121908 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.4800 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -3.9545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -5.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -1.7045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 -3.9545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 1.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 -1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 -3.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 1.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 -1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -3.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 2.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 3.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 5.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 5.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 7.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 121908 > 29622-53-5 > 415779, 26666109 > C16H22N2O2S > 306 $$$$ NSC 123389 CML DOM 09012009462D 24 28 0 0 0 0 0 0 0 0999 V2000 0.4067 -1.4831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 4.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4185 3.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 4.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 3.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 -1.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -1.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 -1.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -2.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 -2.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 -2.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0885 -2.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 -3.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 -4.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 123389 > 416867, 26666093 > C19H19NO4 > 325 > Hydroberberubin $$$$ NSC 126226 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -6.4952 -2.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -2.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.3864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.8864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 126226 > 418248, 26664812 > C15H14N2O5 > 302 $$$$ NSC 126347 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.9497 -1.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.4035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.0236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5478 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5478 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -0.3100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 0.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 -1.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 1.1900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8047 -0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 M END > 126347 > 418343, 26664575 > C13H16N2O2S3 > 328 $$$$ NSC 129536 CML DOM 09012009462D 22 26 0 0 0 0 0 0 0 0999 V2000 -2.4055 1.8868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 3.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 -0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 4.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -2.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 -3.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 4.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 3.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 1.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 -3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 0.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 M END > 129536 > 21416-53-5 > 420403, 99355792 > C15H18O7 > 310 > PICROTIN 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1a.alpha.,2a.beta.,3.beta.,6.beta.,6a.beta.,8aS*,8b.beta.,9R*)- 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, [1aR-(1a.alpha.,2a.beta.,3.beta.,6.beta.,6a.beta.,8aS*,8b.beta.,9S*)]- Picrotin Picrotin $$$$ NSC 133114 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.1381 -1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3034 0.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 -3.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -1.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 -0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2567 -1.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 -2.0042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 2.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -0.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 0.9402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 3.4712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 2.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 1.4150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 3.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8554 -0.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6510 -3.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2497 -2.1064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 21 2 0 0 0 0 10 22 2 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 133114 > 25030-31-3 > 422320 > C10H14N6O6S > 346 > EA 68 Adenosine, 5'-O-(aminosulfonyl)- 9H-Purin-6-amine, 9-[5-O-(aminosulfonyl)-.beta.-D-ribofuranosyl]- $$$$ NSC 135184 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0574 5.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 4.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2416 4.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2416 3.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 3.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 2.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 -3.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 -2.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -4.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -3.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -5.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 -5.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 7.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 1.1559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 1.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 1.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -0.3441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 -0.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 -2.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 -2.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 135184 > 423692, 99356141 > C15H20N2O3S > 308 $$$$ NSC 137112 CML DOM 09012009462D 26 31 0 0 0 0 0 0 0 0999 V2000 -0.9722 -0.2927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -2.3153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 3.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 4.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 2.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 4.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 2.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -2.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 -1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 3.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -3.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -1.7511 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5996 -0.9860 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8724 -3.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 13 2 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 24 1 25 -1 M END > 137112 > 24516-67-4 > 424684, 26664662 > C21H21N3O2 > 347 $$$$ NSC 142277 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 0.5314 -6.0341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 5.2159 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 3.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -3.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -3.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -5.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -5.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -6.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 -3.0341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 -1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -0.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 -0.7841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 5.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 5.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 3.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 142277 > 427527, 26664861 > C15H13FN2O3S > 320 $$$$ NSC 143974 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.4521 2.1157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 0.6891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 0.6891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 0.2256 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 -1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -1.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 -2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 -2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -4.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 -0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 4.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 3.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 1.6522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 2.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 1.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 -1.6926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 -0.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0807 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 3 1 0 0 0 0 2 13 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 143974 > 13070-33-2 > 428349, 99356299 > C15H25N6OP > 336 $$$$ NSC 146071 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.3073 -0.3553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 -3.3553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 -3.3553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 -0.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 1.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 -1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 -2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -3.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 3.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 4.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 3.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 1.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 1.1447 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4869 -0.3553 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7859 1.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 146071 > 429175, 99356360 > C11H5Cl3N2O3 > 320 $$$$ NSC 146554 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 -2.0568 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -6.5625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3559 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7578 -7.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 6.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 7.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 146554 > 429486, 26666862 > C14H14N4O5S > 350 $$$$ NSC 146769 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -7.6383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0402 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3393 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0402 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3393 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6511 3.9000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6511 5.4000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9501 3.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M CHG 2 23 1 24 -1 M END > 146769 > 23552-71-8 > 429565, 26666861 > C18H14N4O3 > 334 $$$$ NSC 146770 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6545 -6.5543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 6.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 6.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 6.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 0.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -2.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -2.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -2.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -4.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 -5.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -5.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -6.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -7.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -4.3043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 1.6957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 1.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 8.4457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 146770 > 23625-78-7 > 429566, 26664800 > C18H16N4O > 304 $$$$ NSC 147358 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.1446 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8456 1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8456 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 4.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 5.5357 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -0.4643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -2.7143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -3.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -5.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -2.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 11 2 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 147358 > 38053-02-0 > 429762, 26664886 > C17H17ClN2O > 301 $$$$ NSC 149054 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5416 -2.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -0.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 2.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 -0.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 -2.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 2.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 2.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 -0.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 2.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 -0.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 2.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 -1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -2.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -3.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -4.6304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 19 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 149054 > 430787, 26664829 > C17H13N3O3 > 307 $$$$ NSC 153391 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5203 0.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 2.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 -0.3128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -2.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 -0.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 -1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 -3.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 3.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7755 2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1654 3.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 2.7757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 -3.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 -4.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 M END > 153391 > 433046, 26664924 > C17H16N2O3S > 328 $$$$ NSC 154585 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.5461 -2.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -0.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 1.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -0.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -2.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 1.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 1.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 1.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1442 1.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1442 0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4432 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -4.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5472 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 19 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 154585 > 433362, 26664749 > C19H17N3O3 > 335 $$$$ NSC 157725 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6548 -3.7426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 0.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -2.3912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 3.1448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 1.8424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 5.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 4.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 4.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 3.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 2.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 1.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9642 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 -2.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 -3.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -2.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -5.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 11 2 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 10 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 157725 > 435137, 26664762 > C16H12ClN3O3 > 330 $$$$ NSC 158959 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 1.2372 -3.2143 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 -3.2143 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 -0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -2.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -2.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 2.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 -0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 4.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 -0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 2.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -0.9643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 158959 > 436004, 26664752 > C17H11Cl2NO > 316 $$$$ NSC 159092 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3580 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 0.2766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 0.7401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 -2.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8513 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1129 -0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 -2.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 -2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -1.7308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1352 1.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 M END > 159092 > 436125, 26666912 > C16H13ClN2O2S > 333 > 3-[(2-Aminophenyl)sulfanyl]-1-(2-chlorophenyl)pyrrolidine-2,5-dione $$$$ NSC 159398 CML DOM 09012009462D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.3383 1.6500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 159398 > 13472-80-5 > 436364, 26666199 > C5H3I2NO > 347 $$$$ NSC 164435 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5954 -6.8438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -3.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 -4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 -6.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -6.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -6.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 4.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 6.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 6.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 7.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 4.4063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 -1.5938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -1.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -3.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 164435 > 439037, 26664806 > C19H16ClN3O > 338 $$$$ NSC 164459 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.4744 -2.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 -5.3571 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -3.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 -3.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 -4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -5.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 3.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 1.3929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 5.8929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 -0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -0.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 164459 > 70853-34-8 > 439061, 26664807 > C15H13ClN2O3 > 305 $$$$ NSC 165704 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.5863 -0.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 1.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0535 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8035 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 1.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 3.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 3.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 3.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 2 0 0 0 0 M END > 165704 > 439866, 26664877 > C19H16N2O4 > 336 $$$$ NSC 169409 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 0.5954 -0.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 -3.9688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 -5.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 -3.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 2.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 3.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 2.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 -5.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -6.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 5.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 5.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 3.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 5.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8998 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 1.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 169409 > 60439-44-3 > 442210, 26664882 > C17H25NO6 > 339 > Benzoic acid, 3,4,5-trimethoxy-, 1-methyl-2-(4-morpholinyl)ethyl ester $$$$ NSC 176736 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5297 -0.8290 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -3.8290 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 3.6711 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 0.6711 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 1.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 1.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 3.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -0.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -1.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -3.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -0.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 1.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 176736 > 10286-79-0 > 445992, 26666123 > C13H7Cl4NO > 335 $$$$ NSC 177407 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -6.1627 -2.1148 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3993 -4.5418 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0608 -0.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -3.0147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 2.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 0.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2607 -1.1809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 3.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2607 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 -1.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7892 -3.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 -1.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 -0.5081 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 0.2522 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 2.2326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 3 17 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 13 2 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 177407 > 58885-11-3 > 446200, 26664846 > C12H5Cl2F3N4 > 333 $$$$ NSC 186067 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.4997 -2.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 -0.9247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2443 -0.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 2.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -0.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 -0.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -0.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 -2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -2.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0071 -2.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 4.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 3.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 2.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 2.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 1.6360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3968 -0.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -4.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 12 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 186067 > 447729, 26666677 > C20H25N3O2 > 339 > Methergine $$$$ NSC 186194 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8606 0.1743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -1.9276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -1.3175 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8943 0.1825 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4923 -1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 -0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 1.8564 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.4297 2.0132 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0563 3.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 1.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 2.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 -2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 3.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 3.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 4.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M CHG 4 3 1 4 -1 14 1 15 -1 M END > 186194 > 42021-74-9 > 447735, 99358334 > C14H20N4O5 > 324 $$$$ NSC 186200 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 0.7495 2.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 1.2981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 5.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 5.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 4.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 4.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1477 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 -2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 -2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 -3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -4.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -5.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -4.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 0.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -0.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 M END > 186200 > 3557-92-4 > 447741, 99358337 > C23H20N2O > 340 $$$$ NSC 190501 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 1.3712 -4.8750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 6.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 190501 > 13142-07-9 > 448340, 26666898 > C13H10BrClN2O > 326 $$$$ NSC 191441 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 1.7986 -1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 -3.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 -3.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 -4.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 2.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 2.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 2.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 2.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 4.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 4.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 5.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 2.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 2.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 -2.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 -3.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -1.7308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -4.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 191441 > 448948, 26664739 > C21H17NO4 > 347 $$$$ NSC 194308 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.3393 -0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 -1.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 -0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 -2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 -2.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 -0.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 -0.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 1.6764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 0.1764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 1.6764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 1.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 1.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 3.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 M END > 194308 > 90379-42-3 > 449637, 99358433 > C12H22N2O3S2 > 306 $$$$ NSC 201659 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 0.3736 3.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 1.3241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 -1.0575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 0.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -3.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -4.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -1.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 -3.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -1.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 -1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 1.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 3.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 1.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 3 0 0 0 0 M END > 201659 > 450823, 99358480 > C14H11ClN2O3S > 323 $$$$ NSC 201989 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 2.9348 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 -1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 -2.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5652 -2.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 -4.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -4.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 -0.3389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 0.9602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 2.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 3.5582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 -2.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 -1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 3.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 3.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 19 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 17 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 23 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 13 18 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 201989 > 14318-37-7 > 451130, 99358570 > C19H22N2S2 > 343 $$$$ NSC 202705 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.7542 -5.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 1.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 -0.3058 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 -0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 3.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 3.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 2.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 1.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 202705 > 451618, 26664758 > C13H9ClN4OS > 305 $$$$ NSC 205827 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.6834 3.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5343 2.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 2.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 4.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 -1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 -2.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 -2.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 -4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 2.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 3.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 1.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 0.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 -1.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 -4.6666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 205827 > 125229, 26666899 > C15H15N3O2S > 301 $$$$ NSC 205832 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.6237 -7.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 5.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 -5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -2.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 205832 > 125234, 26664732 > C18H20ClNO4 > 350 $$$$ NSC 205842 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.3619 -2.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -3.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -3.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -5.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -5.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -5.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 3.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 3.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 3.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -1.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -5.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -2.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -1.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 -0.5455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 5.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 5.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 5.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 6.9545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 M END > 205842 > 125244, 26666867 > C15H17N3O3S > 319 $$$$ NSC 205912 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 3.6052 5.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 -1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 -1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 -3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 -3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -3.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 4.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6449 -4.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -3.8662 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0958 -2.5671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -5.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 -0.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 1.3838 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 1.3838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 3.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 205912 > 125311, 26666325 > C12H11N3O4S2 > 325 $$$$ NSC 211340 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 1.7349 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 0.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 2.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 3.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -0.6183 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -2.8683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -3.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 -2.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 -1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -3.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 -2.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -0.9048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 3.8361 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7124 5.3133 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3824 3.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -5.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 2 18 1 19 -1 M END > 211340 > 126898, 26666889 > C12H9N5O3S > 303 $$$$ NSC 211787 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 3.8971 -2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 3.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 6.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -5.6250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.8750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2990 -7.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 6.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 7.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 3 0 0 0 0 M CHG 2 15 1 16 -1 M END > 211787 > 127234, 26664771 > C18H18N2O4 > 326 $$$$ NSC 215684 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.3389 -2.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 3.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 1.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 4.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 3.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -2.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -3.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -3.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -4.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -4.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -5.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 5.8370 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3389 6.5870 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9370 6.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 -0.1630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 1.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 -0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -0.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -5.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1563 -4.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 215684 > 128577, 26664772 > C15H14N2O6 > 318 $$$$ NSC 215689 CML DOM 09012009462D 25 26 0 0 0 0 0 0 0 0999 V2000 -0.8834 -2.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 -2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -4.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 -4.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -5.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 6.1800 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8834 6.9300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4815 6.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 0.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 1.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 0.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 -5.0700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 -4.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 -2.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 -5.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 215689 > 128582, 26664773 > C16H15N3O6 > 345 $$$$ NSC 216607 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 4.7790 5.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 -0.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 -1.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 2.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 2.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 2.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 4.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 4.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 5.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 -1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 -3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 -3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 -4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 2.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 -0.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -4.2997 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3309 -3.5497 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0318 -5.7997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 216607 > 129255, 26666225 > C15H13FN2O5 > 320 $$$$ NSC 216621 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.7266 0.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 -0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7919 -0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 -0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 -2.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7919 -2.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 -2.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 -2.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -3.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 -3.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 3.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5457 1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 4.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 3.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6253 3.5602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7743 2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 -0.4202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 -2.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 216621 > 129269, 26664774 > C20H31NO2S > 350 $$$$ NSC 216623 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.8874 2.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 3.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 1.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 4.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 -0.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 -0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -2.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 -3.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4375 2.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 0.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -0.0226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 -2.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 -0.0694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 -4.6155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -5.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 216623 > 129271, 26664775 > C15H15N3O2S > 301 $$$$ NSC 228137 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.9445 4.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 3.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 1.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 -1.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 -2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 2.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 1.0591 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 5.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -3.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -4.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -1.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 4.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 1.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 3.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -3.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 0.6992 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0801 -0.7274 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9618 -1.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 7.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -5.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -7.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 6 16 2 0 0 0 0 6 7 1 0 0 0 0 7 15 2 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 22 1 0 0 0 0 12 19 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 M CHG 2 18 -1 19 1 M END > 228137 > 132249, 99360564 > C15H14N2O5S > 334 $$$$ NSC 228150 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 0.3411 4.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3411 2.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 -0.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 1.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 0.3736 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3411 -0.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 4.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 2.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -2.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 4.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 -0.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3411 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 -4.0936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -2.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 -4.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 6.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -2.6264 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8550 -1.8764 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5560 -4.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 228150 > 53619-67-3 > 132262, 99360565 > C13H9N3O4S > 303 $$$$ NSC 241619 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.7414 -1.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 -0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 -2.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4914 -0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4914 -2.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 -1.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 -4.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 0.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -0.3693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 3.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 4.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 3.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 0.9298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.2414 0.9298 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9914 2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -1.6683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -4.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -1.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 241619 > 60943-84-2 > 135014, 26664928 > C14H15N3O5 > 305 $$$$ NSC 241624 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.8913 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1413 1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1413 -0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 -0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 1.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 -0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 -0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3587 0.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3587 -2.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3587 -0.7342 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3913 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3913 2.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8913 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3913 -0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 -0.7342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 -0.7342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 18 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 17 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 241624 > 135019, 26664799 > C17H20N2O3S > 332 $$$$ NSC 244387 CML DOM 09012009462D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.1077 6.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 5.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 5.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 4.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 1.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 2.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 0.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 2.7217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 -2.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 -3.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 -3.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -4.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -4.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -7.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 1.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 2.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 0.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -7.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 244387 > 469-77-2 > 135736, 99360650 > C17H28O6 > 328 > SPICULISPORIC ACID Spiculesporic acid Spiculisporic acid $$$$ NSC 246999 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 -7.0704 -0.2028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5704 -0.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 1.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3204 1.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3204 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 1.0962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 -0.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -0.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 1.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -0.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 -1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 -2.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 -4.1712 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 -5.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -4.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 2.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 3.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 3.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 2.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 246999 > 136625, 26664959 > C21H14FNS > 331 $$$$ NSC 270063 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.4436 -0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -2.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -3.8214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -0.0714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3997 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 2.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 0.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 270063 > 35071-94-4 > 141040, 26664883 > C15H14ClNO4 > 308 $$$$ NSC 270916 CML DOM 09012009462D 26 30 0 0 0 0 0 0 0 0999 V2000 -5.5654 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 -1.8492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5654 -3.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 -1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 -2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 -0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 -3.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 -1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 -2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -3.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 1.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 -0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 3.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 4.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 5.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 2.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 2.3643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 21 22 3 0 0 0 0 22 23 1 0 0 0 0 M END > 270916 > 17230-88-5 > 141411, 99360783 > C22H27NO2 > 337 > Danazol Danol Danocrine Winobanin Chronogyn Win 17757 WIN 17,757 Win 17,757 Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol, (17.alpha.)- 17.alpha.-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol $$$$ NSC 281307 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.4288 1.8027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 3.0162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 0.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 2.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 3.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 0.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 2.5527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 3.3027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 -1.1973 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0756 -0.4473 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0756 1.0527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 -1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 -2.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -4.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 -4.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 -3.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 281307 > 58950-34-8 > 143260, 121286633 > C12H10Cl3N5 > 331 > 3H-1,2,3-Triazolo[4,5-d]pyrimidine, 4,7-dihydro-3-(phenylmethyl)-5-(trichloromethyl)- $$$$ NSC 281383 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -6.4840 -1.3637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 0.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 -1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 1.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -1.0772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 0.1363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 -1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 -1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7830 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7830 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 -1.3637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 281383 > 143281, 26664937 > C16H21N3O2S > 319 $$$$ NSC 281623 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -6.2218 2.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 -0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -2.3906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 -0.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 -2.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -1.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -1.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -2.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 -2.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 -1.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0650 4.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6947 4.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5379 6.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -1.6405 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6906 -0.3415 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6906 -2.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > 281623 > 143303, 26664591 > C18H16N2O3S > 340 $$$$ NSC 281624 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -5.5227 2.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 0.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 1.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -0.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 -1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 -2.5398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -0.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 -1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 -0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 -3.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -3.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 -1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3659 3.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 6.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6397 -1.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 281624 > 62178-12-5 > 143304, 26664893 > C18H18N2OS > 310 $$$$ NSC 282137 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 -3.2646 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -3.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2646 0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -3.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 0.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7354 0.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -4.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -5.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -2.2987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 -0.9996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 4.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 5.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 5.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 4.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -2.2987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 282137 > 58137-29-4 > 143631, 99360852 > C17H22N4O2 > 314 $$$$ NSC 283849 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 -3.1250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 5.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 283849 > 54756-41-1 > 143907, 26665214 > C18H20N2O4 > 328 $$$$ NSC 288387 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -2.9978 5.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 1.3846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -1.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 1.3847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -3.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -0.8653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 1.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 5.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 3.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 -0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -3.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 -3.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -3.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 2 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 288387 > 61369-43-5 > 144661, 99360882 > C19H16N4O3 > 348 $$$$ NSC 293360 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -5.4041 1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 -0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 -1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 -1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 1.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 -0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 2.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 2.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -2.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 2.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 -0.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -2.9490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3022 3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -2.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9655 0.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 2 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 M END > 293360 > 55721-24-9 > 145934, 99360918 > C18H17NO6 > 343 > 1,3(2H,9bH)-Dibenzofurandione, 6-acetyl-2-(1-aminoethylidene)-7,9-dihydroxy-8,9b-dimethyl- $$$$ NSC 294750 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 1.0681 3.0047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3023 2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 0.9273 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3559 -0.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 -1.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1441 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1441 -3.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 -3.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -1.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 4.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1832 2.4527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 -1.8275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -1.8275 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6441 -0.5285 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6441 -3.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 2 18 1 19 -1 M END > 294750 > 63238-00-6 > 146442, 26667309 > C11H10N4O3S2 > 310 $$$$ NSC 294756 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.0745 0.9006 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 1.0404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -1.1768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 -1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -2.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 -3.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 -2.6326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -3.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 -3.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 -1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3495 -2.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 4.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 2.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 4.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 2.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 0.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 294756 > 63238-13-1 > 146448, 99360939 > C16H19N3OS2 > 333 $$$$ NSC 295300 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -5.5133 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5133 0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2143 3.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2143 0.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 4.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 3.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 2.9227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 -1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 1.6834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 -0.9074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 -2.3710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -3.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 -3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 -2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2465 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -4.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 -4.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 295300 > 64261-47-8 > 146654, 99360943 > C20H18N4O > 330 $$$$ NSC 299119 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 -5.4779 3.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0597 0.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 -0.2808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 0.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 2.0275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 0.1374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 1.1411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 1.5592 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -0.7490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 -0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 -3.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 -1.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 3.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 -4.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -3.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 19 1 0 0 0 0 M END > 299119 > 31209-24-2 > 147798, 99360971 > C12H16N4O2S2 > 312 $$$$ NSC 300540 CML DOM 09012009462D 23 26 0 0 0 0 0 0 0 0999 V2000 3.2227 2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 2.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 3.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 1.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 2.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 1.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 0.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 -0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 -0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -3.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 -2.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 -3.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 0.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -1.3281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -2.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 4.0006 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 -0.9412 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 -1.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 8 22 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 M END > 300540 > 148060, 26665257 > C17H12Cl2N2O > 331 $$$$ NSC 303294 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 3.9625 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 -0.4734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 1.4574 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 2.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 -1.0136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 0.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3442 2.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3527 -1.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3225 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8638 -0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1757 0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0610 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -3.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 15 1 0 0 0 0 1 3 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 2 5 1 0 0 0 0 3 14 1 0 0 0 0 3 5 1 0 0 0 0 4 9 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 303294 > 63018-28-0 > 453222, 99361002 > C15H13N3O3S2 > 347 $$$$ NSC 303612 CML DOM 09012009462D 23 27 0 0 0 0 0 0 0 0999 V2000 -4.7530 2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 0.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 0.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 3.1956 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 0.1956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 0.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -3.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 0.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -2.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -3.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -4.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 -2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 -3.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END > 303612 > 29216-28-2 > 453325, 26665232 > C20H22N2S > 322 > LM 209 Virginan Mequitazine 10-(3-Quinuclidinylmethyl)phenothiazine 10H-Phenothiazine, 10-(1-azabicyclo[2.2.2]oct-3-ylmethyl)- Phenothiazine, 10-(3-quinuclidinylmethyl)- $$$$ NSC 305780 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -3.1727 1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0698 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0698 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 1.7596 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 -1.2404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 1.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 3.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2196 -1.2404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 -3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -2.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 2 6 1 0 0 0 0 3 21 2 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 19 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 19 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 17 2 0 0 0 0 13 21 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 305780 > 26667298 > C18H14N4S.1/2C2H6O > 341 > Ethanol, compd. with 6-(2-naphthalenylthio)-2,4-quinazolinediamine (1:2) $$$$ NSC 308848 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.2445 2.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 2.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -1.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -1.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -1.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 -2.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 -2.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -0.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -2.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 2.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 1.3698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -4.1973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6872 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7588 2.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 3.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 308848 > 69408-82-8 > 454648, 26665310 > C18H21N3O2 > 311 > 1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-amino-2-[2-(diethylamino)ethyl]- $$$$ NSC 308849 CML DOM 09012009462D 23 26 0 0 0 0 0 0 0 0999 V2000 -2.2608 2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6329 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 2.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 2.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 -1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 -1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 -2.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 -2.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 -0.3030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 -2.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 2.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 1.3670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 -4.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 22 23 1 0 0 0 0 M END > 308849 > 69408-83-9 > 454649, 26665303 > C18H19N3O2 > 309 > 1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-amino-2-[2-(1-pyrrolidinyl)ethyl]- $$$$ NSC 319012 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.5749 2.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 -0.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 1.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 3.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 2.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 1.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 2.3152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 1.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 0.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8740 1.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8740 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 4.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -2.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 -2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -2.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 -2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8174 -2.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 -2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 -4.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 319012 > 33371-02-7 > 456623, 99359777 > C16H23N3O4 > 321 $$$$ NSC 319424 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 -6.4413 0.8635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9413 2.3635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9413 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9413 -0.6365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 2.0770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 -0.3501 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 0.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 1.6135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3241 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -2.9221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 0.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 1.7482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 -0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -0.7682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END > 319424 > 456702, 26665205 > C10H4F5N3OS > 309 $$$$ NSC 319449 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.9375 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 -2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -3.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 -3.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -1.1908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -5.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -3.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -5.0879 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 2.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 2.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 5.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 5.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 6.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 319449 > 456726, 99359793 > C19H19NO3S > 341 $$$$ NSC 321517 CML DOM 09012009462D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.3126 2.6648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 1.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 2.2137 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 0.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 -2.0266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -2.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -4.2766 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -2.0266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 4.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 5.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 3.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 -2.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 -2.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 321517 > 457433, 121282853 > C14H23N3OS2 > 313 $$$$ NSC 326182 CML DOM 09012009462D 23 26 0 0 0 0 0 0 0 0999 V2000 -4.8179 2.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8085 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 3.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2474 3.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1214 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 0.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 1.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -0.8452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 -1.1479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8503 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2303 -1.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 -3.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 -3.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 -2.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 -4.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 0.3219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 326182 > 67829-24-7 > 458053, 26665278 > C17H15N3O3 > 309 > 5-(Benzo[d][1,3]dioxol-5-yl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine $$$$ NSC 326385 CML DOM 09012009462D 15 16 0 0 0 0 0 0 0 0999 V2000 -3.5272 0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 -1.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -2.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 2.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -0.1732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 -0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 2.4249 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 -0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 -0.1732 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 326385 > 458117, 26665277 > C10H5ClINO2 > 334 $$$$ NSC 326422 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.2721 -0.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 -1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 -2.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 -0.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 -1.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 -1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 0.3552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 -0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 -0.5477 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 1.1257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 1.8394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0855 3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 4.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 -2.1701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0521 -1.4361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6964 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 326422 > 458141, 26665276 > C14H18N4O2S > 306 $$$$ NSC 326757 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -5.2500 -2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 2.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 2.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 M END > 326757 > 15517-46-1 > 458182, 26667175 > C20H14O4 > 318 $$$$ NSC 328010 CML DOM 09012009462D 25 26 0 0 0 0 0 0 0 0999 V2000 -4.6068 -1.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 1.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 -2.6056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 -3.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 3.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 0.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7087 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 3.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9619 2.0318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 -2.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 4.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 2.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 1.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 3.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0692 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 -2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 -2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 16 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 M END > 328010 > 458510, 121282886 > C16H20N2O6 > 336 $$$$ NSC 328111 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -6.0622 1.7857 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 -0.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -0.4643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6291 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6291 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.7143 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 328111 > 458566, 26667320 > C13H6Cl2N2O4 > 325 $$$$ NSC 329052 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.4655 5.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 6.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 4.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 5.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2692 4.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 1.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 2.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 0.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -2.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -1.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 -2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 -3.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -4.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -4.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 -3.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 2.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2692 1.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 -1.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 -3.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -3.6290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 329052 > 458776, 121282984 > C15H22N4O4 > 322 $$$$ NSC 329255 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -6.3034 -1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3034 -2.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 -3.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 -1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 -2.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 -0.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 -3.0622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 -1.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 0.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 3.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 2.0484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 3.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -1.8487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 -0.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6030 3.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 M END > 329255 > 458883, 26667295 > C16H15N3OS2 > 329 $$$$ NSC 330770 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -6.2787 -1.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9796 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9796 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 1.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -3.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5777 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5777 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 2.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7117 2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7117 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 330770 > 82585-91-9 > 459104, 92763849 > C16H17N5O2 > 311 > (5-AMINO-1,2-DIHYDRO-3-PHENYLPYRIDO[3,4-B]PYRAZIN-7-YL)CARBAMIC ACID, ETHYL ESTER Carbamic acid, (5-amino-1,2-dihydro-3-phenylpyrido[3,4-b]pyrazin-7-yl)-, ethyl ester $$$$ NSC 332670 CML DOM 09012009462D 24 28 0 0 0 0 0 0 0 0999 V2000 -4.2989 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 1.3218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 -1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4065 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -1.1052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -2.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 332670 > 24293-67-2 > 459490, 26665183 > C21H14N2O > 310 $$$$ NSC 333544 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 -2.0145 0.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 -1.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 1.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 0.2563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 0.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 -0.9572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 1.0063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 2.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2776 2.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 1.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 -1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0145 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 -1.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -2.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 -2.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 4 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 333544 > 459801, 121283124 > C16H24N4O2S > 336 $$$$ NSC 335504 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.8111 0.9784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -3.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 5.0475 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 4.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 3.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 5.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 4.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 -1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 -2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 -1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 -2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -1.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 0.7702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 2.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -3.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 -2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 -4.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 -4.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 335504 > 21829-22-1 > 460129, 26665224 > C16H17ClN2O4 > 337 > Clonixeril Sch 12707 2,3-Dihydroxypropyl 2-(3-chloro-o-toluidino)nicotinate 3-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]-, 2,3-dihydroxypropyl ester Nicotinic acid, 2-(3-chloro-o-toluidino)-, 2,3-dihydroxypropyl ester $$$$ NSC 339589 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -7.5704 1.1557 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0704 1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3204 2.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3204 -0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 2.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 2.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -0.0578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 1.9057 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -1.7910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 -2.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9199 -2.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 -4.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 -4.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 -0.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5431 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 M END > 339589 > 461138, 121283277 > C15H16ClN3OS > 322 $$$$ NSC 339594 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 -3.3125 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 -2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -2.4899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -1.1908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 1.4073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 2.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 2.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8125 -1.1908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5625 0.1082 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.5625 -2.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 -3.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 2.7063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -2.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 14 1 0 0 0 0 2 5 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 19 20 3 0 0 0 0 21 22 3 0 0 0 0 M CHG 2 14 1 15 -1 M END > 339594 > 461143, 121283278 > C16H13N5O2S > 339 $$$$ NSC 339630 CML DOM 09012009462D 24 24 0 0 0 0 0 0 0 0999 V2000 -3.9325 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 3.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 1.6361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 3.1728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 4.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 -1.0366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 -2.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 -2.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 -1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -3.2845 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9485 -2.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 -3.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -1.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 M END > 339630 > 67937-86-4 > 461172, 99359813 > C15H21N3.CH4O3S > 339 $$$$ NSC 341956 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.5660 -0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 -1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -2.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 0.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 -2.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -1.4809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 1.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 2.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 -0.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 -3.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -0.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 2.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 341956 > 72014-01-8 > 461604, 26665270 > C15H17NO6 > 307 > 1H-Indole-2-carboxylic acid, 5,6-bis(acetyloxy)-2,3-dihydro-2-methyl-, methyl ester $$$$ NSC 343550 CML DOM 09012009462D 17 18 0 0 0 0 0 0 0 0999 V2000 -5.3115 0.1177 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7997 1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -0.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 2.3531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 1.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.5264 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 -0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 0.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 2.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -2.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 -1.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 3 0 0 0 0 M END > 343550 > 461962, 26665237 > C11H9BrN4S > 309 $$$$ NSC 345850 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -4.8714 0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 3.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 1.1249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 3.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 -1.8751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 2.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 4.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 24 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 345850 > 71700-31-7 > 462467, 121283337 > C16H20N4O4 > 332 $$$$ NSC 346578 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -5.2238 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2238 -0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9247 2.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9247 -0.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9247 -2.4140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 -0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 2.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 -0.9140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 3.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 -0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 -0.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 3.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -2.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 2.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -3.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -2.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -0.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 -2.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 4.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -3.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 5 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 M END > 346578 > 82260-84-2 > 462581, 121283338 > C20H18FNO3 > 339 > 7H-Pyrano[2,3-c]acridin-7-one, 11-fluoro-3,12-dihydro-6-methoxy-3,3,12-trimethyl- $$$$ NSC 349156 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -4.9687 1.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 3.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 -3.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 -0.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 -0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 -0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -1.0758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 2.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 -1.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 2.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 -2.4462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 2.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 -2.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4087 -0.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 10 4 1 1 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 6 0 0 0 6 8 1 0 0 0 0 6 21 1 1 0 0 0 7 9 1 0 0 0 0 7 25 1 1 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 6 0 0 0 9 10 1 0 0 0 0 9 24 1 1 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 M END > 349156 > 96203-70-2 > 92763861 > C14H15NO8 > 325 > B844009K070 PANCRATISTATIN PANCRATISTATIN Pancratistatin [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-, $$$$ NSC 352890 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8860 4.1856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 2.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -3.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 4.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 -1.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 2.3285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 3.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -5.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 -4.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 5.3305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -4.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 -2.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -0.4573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 19 1 0 0 0 0 M END > 352890 > 77691-03-3 > 576189, 92763344 > C11H14N4O4.ClH > 303 > 9-DEAZAADENOSINE 9-DEAZAADENOSINE 9-Deazaadenosine 5H-Pyrrolo[3,2-d]pyrimidine-4-amine, 7-.beta.-D- ribofuranosyl-, monohydrochloride $$$$ NSC 362639 CML DOM 09012009462D 28 30 0 0 0 0 0 0 0 0999 V2000 -5.0802 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0802 -0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 1.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 -0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 4.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 -3.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 3.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -3.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 1.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 5.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -0.8973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 1.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 4.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -3.8973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -5.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 1.8402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -3.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 3.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 4.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -3.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 1.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 0.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 16 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 362639 > 72177-30-1 > 465914, 26665188 > C13H8N6O6 > 344 $$$$ NSC 366289 CML DOM 09012009462D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.8146 -0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 3.5417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 1.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -0.9583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 5.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 1.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -3.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 3.5417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.9583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 366289 > 82501-04-0 > 466741, 121283520 > C10H6Cl3N5 > 303 $$$$ NSC 366801 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.0965 4.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7066 2.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 3.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 2.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 2.1246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -1.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -3.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 -4.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 -1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -4.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 -3.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 -3.1428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 2.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 3.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 2.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -0.5448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -3.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 366801 > 466819, 26667276 > C17H21ClN4O > 333 $$$$ NSC 369986 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2368 -8.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 -7.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -7.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 -5.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 -5.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -5.0764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 -3.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 -2.6308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -2.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -1.3159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 -1.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 1.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 3.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 4.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 5.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 4.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 5.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 6.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 6.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -0.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 2.4444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 3.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 6.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 14 22 1 0 0 0 0 14 23 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 M END > 369986 > 467460, 121283574 > C15H19N7O2 > 329 $$$$ NSC 371765 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.3706 -1.6844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 -0.4709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 -2.8979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 -2.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 1.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 -0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 2.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1658 3.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 4.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6576 2.9401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 4.3960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8706 -1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6206 -2.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 -2.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8706 -1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 -0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6206 -0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 -3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -0.6628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 371765 > 468039, 26667269 > C17H14N6O > 318 $$$$ NSC 372146 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.0217 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 372146 > 468254, 92763919 > C18H15N3O2 > 305 > 1,3,5-Triazine, 2-(1-methylethenyl)-2,4-diphenoxy- $$$$ NSC 372275 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -5.2032 -1.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 -1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 -1.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -1.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 -0.5700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 2.0281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 3.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 3.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 3.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5679 2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5022 -4.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8013 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 1.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0679 2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5680 4.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > 372275 > 468291, 26665322 > C19H18N2O3 > 322 $$$$ NSC 372287 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -6.1755 1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9255 0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1755 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 -1.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 3.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 -1.3152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 1.6849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 -1.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -2.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 -2.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 2.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3781 -1.3152 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6770 -0.5652 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3781 -2.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 24 1 25 -1 M END > 372287 > 468302, 26665219 > C17H13N3O5 > 339 $$$$ NSC 135381 CML DOM 09012009462D 21 25 0 0 0 0 0 0 0 0999 V2000 -0.4587 -1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -0.8332 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 1.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -1.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 -0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 -0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 135381 > 423801, 99356151 > C17H20O3S > 304 $$$$ NSC 145992 CML DOM 09012009462D 20 21 0 0 0 0 0 0 0 0999 V2000 -4.3518 -0.0375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7415 -3.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7414 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7538 4.4625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4547 5.2125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0528 5.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 145992 > 50508-27-5 > 429119, 26664827 > C12H13ClN2O5 > 301 $$$$ NSC 187675 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 1.9493 -2.0158 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 -0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 -0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 2.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 3.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 2.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -1.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -3.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -0.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 -1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 -1.5283 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3903 -0.7783 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0912 -3.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 187675 > 448004, 26666672 > C12H10AsNO5 > 323 > ANTINEOPLASTIC-187675 $$$$ NSC 201868 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.5183 3.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 3.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4154 3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4154 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 -1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -2.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 -2.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -3.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 1.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -0.5937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 -1.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 -3.5937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1731 -2.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 -5.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 201868 > 451012, 26664757 > C19H18N4O > 318 $$$$ NSC 209901 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.3796 -5.4790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -0.4681 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -2.4316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 5.9172 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 4.1538 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 -1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 -3.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 -4.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -2.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 -4.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 3.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 4.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 3.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END > 209901 > 85391-67-9 > 126055, 26664926 > C13H6Cl3NOS > 331 $$$$ NSC 217913 CML DOM 09012009462D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.7719 0.5450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 -2.4550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 0.5450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 -2.4550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 -2.1685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -3.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 0.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 -0.9550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 1.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 1.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 2.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 4.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 4.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 217913 > 79100-27-9 > 129711, 99360547 > C9H8Cl2N4O2S > 307 $$$$ NSC 326184 CML DOM 09012009462D 22 25 0 0 0 0 0 0 0 0999 V2000 -6.9506 0.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1074 -1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4834 0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 -2.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 -0.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 -0.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 1.5690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 -0.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 1.1055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 -0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 -1.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0655 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4926 -0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6494 0.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0197 1.1642 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -1.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 326184 > 67829-28-1 > 458055, 121282869 > C15H10ClN3O3 > 316 $$$$ NSC 329249 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -7.0843 -1.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0843 -2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7852 -0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7852 -3.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4862 -1.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4862 -2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 -3.2468 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 -0.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 -0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 0.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 3.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 3.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 4.4619 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 -2.0332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 -0.7342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 1.8639 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8221 3.1629 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8221 0.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 329249 > 458877, 26665253 > C14H9ClN4O3S > 349 $$$$ NSC 337726 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.4900 2.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 4.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 5.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 4.4194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 2.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 4.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 0.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 -0.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -3.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 -2.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 -4.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -5.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 -4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 -2.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 -1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 21 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 337726 > 460387, 121283152 > C15H16N2O3S > 304 $$$$ NSC 343549 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.0991 3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9844 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 -1.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 0.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 2.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 -1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -1.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5572 0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 -1.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -2.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 343549 > 461961, 121283294 > C19H27NO2 > 301 > 1-Oxa-4-azaspiro[4.5]decane, 4-[4-(1,1-dimethylethyl)benzoyl]- $$$$ NSC 211356 CML DOM 09012009462D 26 27 0 0 0 0 0 0 0 0999 V2000 -4.3967 -1.2692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 -3.5192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 0.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 -5.0192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 0.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 -0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 -1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 -2.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 3.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 3.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 3.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 -2.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9948 -2.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9948 -1.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2938 -3.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 -3.5192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -3.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2946 3.9808 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2946 5.4808 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5936 3.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 24 1 25 -1 M END > 211356 > 21428-08-0 > 126910, 26666885 > C16H18N4O5 > 346 $$$$ NSC 222362 CML DOM 09012009462D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.0557 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 3.0001 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 0.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 M END > 222362 > 130556, 26664914 > C12H16AsClO3 > 319 > ANTINEOPLASTIC-222362 $$$$ NSC 252359 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 -3.6203 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 2.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 -1.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 -4.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 0.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 2.5885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 2.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0360 0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0360 2.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7860 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2860 1.3750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 252359 > 137812, 26664956 > C17H19ClN6 > 343 $$$$ NSC 300289 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -1.9352 2.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 2.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1231 2.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1231 0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 0.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 -1.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -1.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 -1.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 2.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 1.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 -3.6893 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.6852 -3.6893 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4352 -4.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 21 1 22 -1 M END > 300289 > 54824-20-3 > 148040, 26732568 > C18H17N3O4 > 339 > Pinafide 1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-nitro-2-[2-(1-pyrrolidinyl)ethyl]- $$$$ NSC 321502 CML DOM 09012009462D 22 25 0 0 0 0 0 0 0 0999 V2000 -7.5845 0.5519 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 -0.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -2.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 -0.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 -2.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 -0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 -2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 0.2654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 -1.6981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 -0.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 2.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2832 3.3287 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 321502 > 457423, 26665281 > C17H9Cl2NOS > 346 $$$$ NSC 324623 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.1177 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 -1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 0.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 -4.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 -5.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 -4.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 -5.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 0.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 4.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 4.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 5.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 6 12 2 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END > 324623 > 457857, 26665279 > C20H13N3O2 > 327 > 4H-Quinolizin-4-one, 3-(2-pyridinyl)-1-(3-pyridinylcarbonyl)- $$$$ NSC 98363 CML DOM 09012009462D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.2624 1.0668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 1.6484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -0.7701 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8237 -1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2404 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3756 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 -2.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -4.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 -1.8240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 3.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 2.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3668 3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 3.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 3 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 98363 > 2631-93-8 > 402345, 26664656 > C12H10N2O4S3 > 342 $$$$ NSC 99657 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -5.7262 -1.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 0.6079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 2.8747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 -1.6249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 1.1241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 2.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -1.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 -0.0581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 -0.5404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 0.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9611 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -0.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 -0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7655 1.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 -3.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 7 17 2 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 21 22 1 0 0 0 0 M END > 99657 > 6559-86-0 > 403309, 26664630 > C13H19N5OS2 > 325 > Theophylline, 8-[(2-pyrrolidinoethyl)thio]-6-thio- 6-Thio-[8-(.beta.-N-pyrrolidinoethyl)thio]theophylline Uric acid, 1,3-dimethyl-8-[(2-pyrrolidinoethyl)thio]-6-thio- Theophylline, 8-[[2-(1-pyrrolidinyl)ethyl]thio]-6-thio- $$$$ NSC 111118 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.4538 5.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 111118 > 24455-29-6 > 409435, 26664917 > C13H8Cl2S3 > 331 $$$$ NSC 112125 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 -2.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 2 19 1 0 0 0 0 3 12 2 0 0 0 0 3 13 1 0 0 0 0 4 19 2 0 0 0 0 4 12 1 0 0 0 0 5 20 2 0 0 0 0 5 24 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 112125 > 3682-35-7 > 409856, 26664647 > C18H12N6 > 312 > TPTZ (iron reagent) Terpyridyl-s-triazine Tri-2-pyridyl-s-triazine s-Triazine, tri-2-pyridyl- 2,4,6-Tripyridyl-s-triazine 2,4,6-Tripyridyl-1,3,5-triazine 2,4,6-Tri(2-pyridyl)-s-triazine 2,4,6-Tris(2-pyridyl)-5-triazine 2,4,6-Tris(2-pyridyl)-s-triazine 2,4,6-Tri(2'-pyridyl)-s-triazine $$$$ NSC 133075 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -6.5329 2.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5329 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2338 0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 2.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2338 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 1.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 -0.8279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 1.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -2.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -2.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -1.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 -0.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 -0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -2.0754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 -2.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -3.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 3.0257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1361 -0.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 1.3226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 M END > 133075 > 28558-60-3 > 422287, 26666077 > C15H13N5O3S > 343 > N-Carbamimidoyl-4-{[2-oxo-1,2-dihydro-3H-indol-3-ylidene]amino}benzenesulfonamide $$$$ NSC 135168 CML DOM 09012009462D 24 28 0 0 0 0 0 0 0 0999 V2000 -0.9292 5.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2282 4.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 4.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 3.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2282 3.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 2.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 -0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 -3.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 -4.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 -0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -3.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -1.2548 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9782 -2.7548 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2773 -0.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 22 1 0 0 0 0 10 18 2 0 0 0 0 10 14 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > 135168 > 34166-91-1 > 423678, 99356140 > C21H15NO2 > 313 $$$$ NSC 142446 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.3421 2.1548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -2.8135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -2.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 -5.3549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -4.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 6.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 6.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 5.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 3.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 4.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 -0.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 -3.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 -4.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 -3.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 -5.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4502 -5.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 20 2 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 3 20 1 0 0 0 0 4 22 1 0 0 0 0 5 22 2 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 142446 > 427592, 26664859 > C19H16ClN5 > 350 $$$$ NSC 150114 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.7468 1.8726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 2.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -3.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 -4.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -3.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 -4.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -5.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 -5.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 -1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 -1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 3.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 3.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 3.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > 150114 > 55933-61-4 > 431330, 26664791 > C21H21NO > 303 $$$$ NSC 156563 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.3748 0.4760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -0.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 -2.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 -3.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -2.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 -0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 1.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 -1.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 -2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 2.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1204 -1.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 1.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1204 -0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4153 -3.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7143 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0134 -3.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7143 -0.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 2.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 4.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 4.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 4.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 156563 > 434312, 26666871 > C19H14N2O5 > 350 $$$$ NSC 197008 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 4.8956 -0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7186 1.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 -0.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5250 1.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 -0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3078 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 1.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3091 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0655 1.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 3.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 3.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 2.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 1.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -0.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 -1.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 -3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -4.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 -3.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 -2.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 -2.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 197008 > 450393, 99358459 > C18H28N2O4 > 336 $$$$ NSC 245091 CML DOM 09012009462D 24 29 0 0 0 0 0 0 0 0999 V2000 -6.8365 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0865 0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 2.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6193 0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 3.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 2.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 -1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 0.9424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 -4.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 -1.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -4.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 16 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END > 245091 > 136126, 99360652 > C22H28O2 > 324 $$$$ NSC 278323 CML DOM 09012009462D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.9131 2.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 1.3875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4131 0.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -1.6125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -0.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1312 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 M END > 278323 > 142483, 99360813 > C10H18N2O6S2 > 326 $$$$ NSC 326375 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.5865 0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 -0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 2.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 2.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 -0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 -0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9135 0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4135 0.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8365 -0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3365 -0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0865 0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3365 2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8365 2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5865 -1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 -3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5865 -4.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 -4.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8365 -3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 -1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1635 2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 326375 > 21367-74-8 > 458107, 121282872 > C23H18N2O > 338 $$$$ NSC 329250 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -6.8561 -1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8561 -2.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 -3.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -2.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -3.4163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -0.9892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -2.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 0.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 -0.9037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0503 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0503 2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -2.2027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 -0.9037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 4.2924 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0503 5.5915 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3003 4.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 15 2 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 329250 > 458878, 26667319 > C14H9ClN4O3S > 349 $$$$ NSC 331968 CML DOM 09012009462D 21 24 0 0 0 0 0 0 0 0999 V2000 -5.6220 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6220 -1.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 -1.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 -1.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 -1.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 -2.7816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 -0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -2.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 -3.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 2.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 1.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 3.9288 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 2.7086 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 M END > 331968 > 52837-65-7 > 459282, 26665264 > C16H10Cl2N2 > 301 $$$$ NSC 338578 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -8.2500 0.3248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 0.3248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.9743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 338578 > 55119-42-1 > 460873, 26665293 > C18H14N4O2 > 318 $$$$ NSC 339316 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0756 0.0095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 2.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 2.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -1.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 -2.5919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -2.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 -2.5886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -1.2920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 -1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 1.3028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6759 1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4244 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 -1.2969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 -3.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 339316 > 88324-52-1 > 461070, 92763857 > C15H21N5S > 303 $$$$ NSC 372499 CML DOM 09012009462D 24 27 0 0 0 0 0 0 0 0999 V2000 -5.6365 -1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6365 -3.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 -4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 -1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 -3.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -1.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -0.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 3.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -0.6460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 1.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 3.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 3.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 -5.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 1.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 4.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END > 372499 > 468401, 26665218 > C18H16N2O3 > 308 $$$$ NSC 375981 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -7.6052 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8552 1.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8552 -1.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 1.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 -1.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6052 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 1.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -1.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 -2.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -2.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -1.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 1.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7765 -0.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7765 1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2031 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2031 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1052 0.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 -1.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 1.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -1.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END > 375981 > 469303, 26725222 > C18H15N3O4 > 337 $$$$ NSC 375982 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.4900 -6.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -6.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -4.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -2.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -1.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -0.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -0.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 2.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 1.1952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 3.7932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 3.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 5.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 5.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 6.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 6.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -2.7020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 2.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 2.4942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END > 375982 > 20575-74-0 > 469304, 26664980 > C19H28N4O2 > 344 $$$$ NSC 378717 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.5298 2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 4.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 4.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 4.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 0.0931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 -0.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -3.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 -2.6739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 -5.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 -4.7758 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0298 2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 -5.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 17 22 1 0 0 0 0 M END > 378717 > 85380-92-3 > 469847, 121283646 > C17H19NO2S2 > 333 $$$$ NSC 379538 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.8722 -1.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8722 -3.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 0.4225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -4.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 3.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -1.7947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -3.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -0.7910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 -4.0447 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 4.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 4.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 -1.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 3.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 5.7755 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 -1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4702 -0.2947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -3.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 11 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 14 17 1 0 0 0 0 16 17 2 0 0 0 0 19 20 3 0 0 0 0 M END > 379538 > 79220-60-3 > 470095, 121283660 > C13H10ClN5S > 304 $$$$ NSC 379697 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -6.0081 2.5938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0081 1.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7091 3.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7091 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 1.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -1.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -1.1563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 1.0938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -1.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -3.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 2.5938 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 1.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 1.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -2.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 23 24 3 0 0 0 0 M END > 379697 > 470173, 121283672 > C16H11ClN4OS > 343 $$$$ NSC 401077 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -3.6593 1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -0.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -2.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 2.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9183 4.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3364 1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 0.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0649 -1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 0.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 2.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0774 -1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5692 -1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1793 -2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 -3.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8059 -3.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 2.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 2.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 401077 > 32675-71-1 > 472056, 26665057 > C19H14N2O4 > 334 $$$$ NSC 403447 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.4532 2.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 1.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 -1.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 -0.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2105 2.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 0.9778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8177 -1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8177 -2.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 -3.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 -1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 -2.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6423 1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3433 0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9413 0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3433 -0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9413 -0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6423 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 2.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 2.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 20 2 0 0 0 0 3 16 1 0 0 0 0 4 19 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 403447 > 7506-09-4 > 473839, 121283721 > C19H20N4 > 304 $$$$ NSC 623109 CML DOM 09012009462D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.3545 2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 2.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9526 2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 0.6094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 2.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 0.6094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 0.6094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -1.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 -2.3906 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 -2.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 -3.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -1.6406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > 623109 > 491114, 26665039 > C9H13BrClN5 > 307 $$$$ NSC 623638 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.9327 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 -0.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -1.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -2.2118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -3.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 0.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 2.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 4.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 5.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 5.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 3.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 6.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 -0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 -3.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -5.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 -6.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 1.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -4.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 M END > 623638 > 491310, 26665038 > C21H22N2O3 > 350 > 1H-Indole-2-acetic acid, .alpha.,1-dimethyl-3- [(6-methyl-3-pyridinyl)-carbonyl]-, ethyl ester $$$$ NSC 631160 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4465 1.2761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 0.9643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -1.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 -0.1797 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 2.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 3.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 2.9144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 0.3870 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6462 -1.0684 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4510 0.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3695 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9676 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9676 -2.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 -3.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3695 -2.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 -2.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > 631160 > 495274, 26665083 > C12H11N7O2S > 317 > Pyridine, 3-[4-methyl-5-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]- 4H-1,2,4-triazol-3-yl]- $$$$ NSC 632536 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.1543 -4.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 -2.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -1.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -1.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -4.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 -0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 -5.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -1.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 -0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 1.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 1.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 -1.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 -2.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 2.3816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 3.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 3.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 4.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 6.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 6.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 4.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 632536 > 495944, 26665045 > C21H29N3 > 323 > 1,4-Benzenediamine,N-phenyl-N'-(2,2,6,6-tetramethyl-4-piperidinyl)- Piperidine, 4-(p-anilinoanilino)-2,2,6,6-tetramethyl- $$$$ NSC 637153 CML DOM 09012009462D 19 19 0 0 0 0 0 0 0 0999 V2000 -4.6492 0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 -1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 2.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 0.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -1.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 -1.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 -1.6184 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 637153 > 498517, 26665132 > C14H15BrO4 > 327 $$$$ NSC 637317 CML DOM 09012009462D 19 19 0 0 0 0 0 0 0 0999 V2000 -3.1161 1.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 -1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 1.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -1.9871 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 1.0129 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -2.7371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 2.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -0.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 1.7629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 3.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 4.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -1.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -2.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 3 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 637317 > 498627, 26665247 > C13H15BrNO3P > 344 $$$$ NSC 637325 CML DOM 09012009462D 21 21 0 0 0 0 0 0 0 0999 V2000 -2.5100 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 -1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 -1.7621 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.4071 -1.0121 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1081 -3.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 1.2379 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -2.5121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 2.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -0.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 1.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 3.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 4.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 3 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > 637325 > 498635, 26665246 > C13H15N2O5P > 310 $$$$ NSC 651084 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.2654 3.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 1.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -2.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 -1.0903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 -1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 -0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 1.3367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1626 0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1626 -0.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4616 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3523 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 -1.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5658 0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9361 0.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1497 1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 651084 > 505182, 92763754 > C16H17N3O6 > 347 > 1H-Pyrrolo[1,2-a]benzimidazole-5,8-dione, 6-(acetylamino)- 2,3-dihydro-3-[methoxy(acetyloxy)]-7-methyl- $$$$ NSC 660151 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.8520 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 3.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 3.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 1.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 1.6582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 -1.9978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 -2.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 -3.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 -1.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 -2.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 -4.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -4.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 3 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 660151 > 509349, 26665047 > C15H17N2O3P > 304 > Diethyl 2-phosphono-3-(3-indole)acrylonitrile $$$$ NSC 3323 CML DOM 09012009462D 28 30 0 0 0 0 0 0 0 0999 V2000 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 3.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -2.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -2.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4951 -2.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2990 6.7499 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2991 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 23 1 24 -1 M END > 3323 > 5327-39-9 > 69827, 26664271 > C23H25N3O2 > 375 $$$$ NSC 5157 CML DOM 09012009462D 29 32 0 0 0 0 0 0 0 0999 V2000 -2.8906 3.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2926 3.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 -2.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4887 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7878 2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7878 0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4887 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 -3.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -4.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -3.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -2.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0868 3.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4887 4.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 -1.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2926 0.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 2.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6798 -3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 -5.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > 5157 > 31589-45-4 > 71302, 26664481 > C22H21NO6 > 395 $$$$ NSC 5836 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 1.2990 1.1381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.3881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 4.1381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 1.1381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 4.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -3.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -3.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -3.3620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -4.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -4.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 1.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 5.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 5.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 7 23 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 M END > 5836 > 6281-67-0 > 71878, 26664281 > C17H18N2O3S2 > 362 > Usaf K-1565 1-(6-Sulfo-1-naphthyl)-2-thio-4,4,6-trimethyl dihydropyrimidine 2(1H)-Pyrimidinethione, 3,4-dihydro-1-(6-sulfo-1-naphthyl)-4,4,6-trimethyl- 2-Naphthalenesulfonic acid, 5-(2-mercapto-4,4,6-trimethyl-1(4H)-pyrimidinyl)- $$$$ NSC 7419 CML DOM 09012009462D 21 21 0 0 0 0 0 0 0 0999 V2000 -5.9719 0.1655 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9634 -2.9381 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 2.0837 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 -2.9381 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 -1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0817 -1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 -0.8382 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 2.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 2.0963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7028 0.5524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1294 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2441 0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 -0.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 -1.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 7419 > 6284-49-7 > 73301, 89853592 > C13H15Cl5N2O > 393 > N-[2-(Diethylamino)ethyl]-2-chloro-2-(tetrachloro-2,4-cyclopentadien-1-ylidene)acetamide Acetamide, N-[2-(diethylamino)ethyl]-2-chloro-2-(tetrachloro-2,4-cyclopentadien-1-ylidene)- WLN: L5YJ AUYGVM2N2&2 BG CG DG EG Acetamide, 2-chloro-N-[2-(diethylamino)ethyl]-2-(2,3,4,5-tetrachloro-2,5-cyclopentadien-1-ylidene)- $$$$ NSC 11668 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.0706 1.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 0.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 -0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 1.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 2.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 1.2253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 2.4389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9677 2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2668 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2668 0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9677 -0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9677 -1.7747 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 3.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 -2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 -4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 -4.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 -1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -1.7747 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 2.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 -1.7746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 11668 > 76554, 26664564 > C18H14Cl2N6 > 385 > N4,N6-bis(3-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine $$$$ NSC 12666 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -7.0147 -3.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 3.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 -0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 -3.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5658 -4.0506 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 -2.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 -5.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 -0.5256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 3.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 5.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 3.2244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 12666 > 5410-68-4 > 77320, 26665657 > C14H13AsN2O5 > 364 > ANTINEOPLASTIC-12666 $$$$ NSC 13487 CML DOM 09012009462D 29 32 0 0 0 0 0 0 0 0999 V2000 -0.4480 3.0517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 -2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 -2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -3.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 5.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 3.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 6.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 3.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 5.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 3.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9432 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9432 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0472 -3.6983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3462 -2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6453 -3.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0472 -5.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3463 -5.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 M END > 13487 > 5431-11-8 > 77919, 26664270 > C27H26N2 > 379 $$$$ NSC 14974 CML DOM 09012009462D 28 32 0 0 0 0 0 0 0 0999 V2000 -1.1042 0.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 -2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 -2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 2.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 -0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1015 -0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -1.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -1.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 -1.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1015 -1.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4005 0.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 1.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -4.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 3.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 4.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 2.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 0.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 20 23 1 0 0 0 0 M END > 14974 > 1448-22-2 > 78961, 92763313 > C20H28O8 > 396 > GLAUCARUBOL Glaucarubol $$$$ NSC 16437 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 1.1244 -3.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 6.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 5.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6207 5.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 3.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6207 3.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -6.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -6.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 -4.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -5.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 -4.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 1.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 -1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 3.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 1.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 0.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 -1.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -1.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 0.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 -0.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 25 26 2 0 0 0 0 27 28 2 0 0 0 0 M END > 16437 > 5449-83-2 > 80027, 26664286 > C24H16O4 > 368 $$$$ NSC 16736 CML DOM 09012009462D 26 27 0 0 0 0 0 0 0 0999 V2000 3.3476 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7457 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7457 -2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2447 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 24 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 M END > 16736 > 530-07-4 > 80248, 26664529 > C18H18O8 > 362 > Syringil $$$$ NSC 17355 CML DOM 09012009462D 26 27 0 0 0 0 0 0 0 0999 V2000 -2.7979 -1.6731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4989 0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 -0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 2.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 2.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 2.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4989 -2.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4989 2.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 2.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 2.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4989 -3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -1.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -3.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -4.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -6.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 4.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 12 19 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 17355 > 5448-05-5 > 80691, 26664496 > C20H23NO5 > 357 $$$$ NSC 19061 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.4760 -4.9726 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 0.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 0.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 2.7811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 -0.4726 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 4.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -2.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 -2.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 -4.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -4.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 2.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 3.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -0.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 2.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -0.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0192 1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0192 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -1.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 2.5274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3569 2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 15 2 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 26 1 0 0 0 0 5 19 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 19061 > 6971-23-9 > 82003, 26664368 > C18H14Cl2N6 > 385 $$$$ NSC 20192 CML DOM 09012009462D 27 26 0 0 0 0 0 0 0 0999 V2000 -2.0787 1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 0.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9845 -0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3078 0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5812 -0.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9045 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1778 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -3.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -4.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -2.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 -1.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -1.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 -0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -1.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9986 0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3219 -0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3718 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 1.6364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 2.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 4.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 20192 > 7252-31-5 > 82864, 26664385 > C21H39NO5 > 386 $$$$ NSC 24113 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.8451 -2.4600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -0.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 2.0400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 4.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1441 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1441 -0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 24113 > 5459-31-4 > 85795, 92763317 > C21H21ClN2S > 369 $$$$ NSC 29200 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 5.4959 -0.5769 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 0.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 0.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 -5.0769 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 -2.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 -2.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -2.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -4.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 -4.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 -5.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 -0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 2.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1969 0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1969 1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 -0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 2.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 2.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 3.9231 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9993 4.6731 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5973 4.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 2.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 -2.0769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 2 0 0 0 0 2 18 1 0 0 0 0 3 20 2 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > 29200 > 1525-17-3 > 88972, 26664509 > C17H13F2N5O2 > 357 $$$$ NSC 31748 CML DOM 09012009462D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4996 -3.9808 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 2.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 -1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -2.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 2.0192 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 3.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 2.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 0.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 31748 > 6324-94-3 > 90535, 26664466 > C7H8AsIO4 > 358 > ANTINEOPLASTIC-31748 $$$$ NSC 34871 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9271 0.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0742 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0742 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3733 -3.3750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.6723 -2.6250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3733 -4.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -0.3750 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 -1.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 4.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 34871 > 6277-59-4 > 92279, 26664539 > C14H13AsN2O5 > 364 > ANTINEOPLASTIC-34871 $$$$ NSC 36317 CML DOM 09012009462D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.6238 -0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 1.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4695 3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4695 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5209 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8199 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8199 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5209 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1190 -5.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4180 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -2.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 3.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7685 4.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7685 5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 36317 > 6276-41-1 > 93039, 26665753 > C20H24N4O4 > 384 $$$$ NSC 36818 CML DOM 09012009462D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.2028 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 -2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 0.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6980 1.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6980 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 0.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8905 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8905 1.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1895 2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9970 2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 0.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 0.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 36818 > 6266-74-6 > 93345, 26664283 > C19H30N6O2 > 374 $$$$ NSC 46075 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.8424 2.1054 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9071 0.9326 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5552 -2.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6251 1.0812 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 5.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 5.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 4.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 3.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 1.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -0.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2609 -3.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7441 -3.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6793 -4.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -2.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -1.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -2.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -4.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 18 1 0 0 0 0 3 19 2 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 46075 > 7519-37-1 > 99526, 26665102 > C20H20ClN3O2 > 370 $$$$ NSC 46385 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.5360 0.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -1.6730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -4.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 1.0405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -1.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 5.8270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 7.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 5.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 8.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 7.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 5.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3703 -0.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 -0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -2.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 -4.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -5.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 -1.6730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 2.8270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -7.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -6.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -5.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -2.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 15 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 11 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 46385 > 13153-28-1 > 99802, 89854560 > C16H18N6O4S > 390 $$$$ NSC 49852 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.3546 0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 1.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 2.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 1.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 -2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 -3.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8008 -0.6848 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.0998 -1.4348 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8008 0.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8008 -3.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 -0.6848 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 -1.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 3.8152 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2925 4.5652 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6944 4.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 2.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M CHG 4 14 1 15 -1 20 1 21 -1 M END > 49852 > 101908, 26666796 > C12H9AsN2O8 > 384 > ANTINEOPLASTIC-49852 $$$$ NSC 50650 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.8293 4.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 -1.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 -2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -4.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 -4.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 -4.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 1.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 2.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 1.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 2.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 5.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 4.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6946 5.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3047 4.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -1.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 0.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -1.7971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 -0.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 -6.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 -7.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 50650 > 132-62-7 > 102318, 26666085 > C21H17NO5 > 363 > C.I. 37605 Naphtol AS-DB Naphthanil DB Naphtol AS-BT Naphthol AS-BT Naphthol AS-HB Naphthol AS-DB Tulathol AS BT Naphtanilide BT Hiltonaphthol AS-HB $$$$ NSC 50654 CML DOM 09012009462D 30 34 0 0 0 0 0 0 0 0999 V2000 -5.0930 0.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6295 -0.9409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 1.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 -0.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -0.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -2.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -2.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -3.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6295 -3.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0030 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6131 -3.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5112 -2.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7314 -4.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 -4.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 3.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 3.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 1.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1894 3.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1894 1.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 3.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 1.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 3.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4884 3.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4884 5.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 50654 > 86-19-1 > 102322, 26666795 > C24H18N2O3 > 382 > Azotol TCH C.I. 37595 Brenthol GB Naphtoelan SG Naphtol AS-SG Amarthol AS-SG Naphthol AS-SG Tulathol AS-SG Naphtanilide SG Cibanaphthol NS $$$$ NSC 50688 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 5.2481 -3.9900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 5.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1442 5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1442 3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -3.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5472 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 50688 > 4273-92-1 > 102347, 26665003 > C19H16ClNO4 > 358 > C.I. 37555 Sanatol LC Naphtazol LC Naphtol AS-LC Naphthol AS-LC Naphtanilide LC Naphtol AS-LCLL C.I. Azoic Coupling Component 23 2-Naphthalenecarboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxy- 2-Naphthanilide, 4'-chloro-3-hydroxy-2',5'-dimethoxy- $$$$ NSC 57624 CML DOM 09012009462D 28 29 0 0 0 0 0 0 0 0999 V2000 6.2632 4.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 -1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 -1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 -2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -3.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7272 -3.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0262 -2.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3253 -3.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0262 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 -2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 -1.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 -3.3482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -3.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 -2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.9018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 4.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2632 5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 6.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 6.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 57624 > 6942-05-8 > 106578, 26664997 > C22H28N2O4 > 384 $$$$ NSC 65537 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.6755 1.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 -1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -1.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -1.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 3.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8717 -1.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8717 1.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8717 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 0.3600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 1.6590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0697 -0.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 -0.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 M END > 65537 > 110881, 26666263 > C17H16N4O3S > 356 $$$$ NSC 70799 CML DOM 09012009462D 31 34 0 0 0 0 0 0 0 0999 V2000 -1.8576 -3.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 -1.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 0.5521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -1.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 1.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 0.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 2.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 -0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 -0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 -2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 -2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 -3.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7547 -3.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0537 -2.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 2.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 2.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 3.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 4.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 3.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8604 4.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 1 0 0 0 12 2 1 6 0 0 0 13 3 1 1 0 0 0 11 4 1 6 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 1 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 1 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 6 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 1 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > 70799 > 2302-49-0 > 114007, 89855595 > C22H36N2O3 > 377 $$$$ NSC 73053 CML DOM 09012009462D 26 27 0 0 0 0 0 0 0 0999 V2000 3.2549 5.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -0.0606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 6.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 6.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 5.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 4.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 0.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 -0.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 0.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 -0.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.4713 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -5.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -5.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -3.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 0.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7529 -0.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 -2.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7529 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 2.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 M END > 73053 > 115474, 26665143 > C17H17NO3.H2O4S > 381 $$$$ NSC 76350 CML DOM 09012009462D 29 31 0 0 0 0 0 0 0 0999 V2000 -1.7546 4.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 1.4334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -1.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 2.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9437 2.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2428 2.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2428 0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9437 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 2.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 2.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 4.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -2.4637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -2.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 -3.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 -3.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 -6.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -5.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 -3.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 76350 > 117573, 89855747 > C21H22N2O6 > 398 $$$$ NSC 78846 CML DOM 09012009462D 26 27 0 0 0 0 0 0 0 0999 V2000 -1.2429 1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 3.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 2.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -4.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -5.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 -6.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 0.3784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -3.3716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 2.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 -1.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -1.1216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 0.2036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 2.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 4.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 78846 > 119001, 26665035 > C20H29N3O3 > 359 $$$$ NSC 80137 CML DOM 09012009462D 31 35 0 0 0 0 0 0 0 0999 V2000 -0.9076 2.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 3.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 2.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 1.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -3.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -3.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -3.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 2.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 3.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 2.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 3.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4361 4.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 4.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -3.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 0.8618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -5.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 -3.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -2.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -0.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 2.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8095 3.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6912 2.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -5.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -6.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 1 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 6 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 1 0 0 0 13 14 1 0 0 0 0 13 30 1 6 0 0 0 14 21 1 1 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 M END > 80137 > 482-98-4 > 119668, 26665079 > C22H30N2O4 > 386 > Reserpinediol Reserpic alcohol $$$$ NSC 81463 CML DOM 09012009462D 33 37 0 0 0 0 0 0 0 0999 V2000 -2.2301 0.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 -0.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 2.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 -0.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 1.3604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -2.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 3.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 4.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 4.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 -1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -3.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7055 3.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3156 5.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -3.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 -3.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -5.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -5.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 -6.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -3.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 16 3 1 1 0 0 0 19 4 1 6 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 21 6 1 6 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 1 0 0 0 24 25 1 0 0 0 0 24 28 1 1 0 0 0 25 31 1 6 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > 81463 > 83-60-3 > 120571, 26664885 > C22H28N2O5 > 400 > Reserpic acid Reserpinolic acid Yohimban-16-carboxylic acid, 18-hydroxy-11,17-dimethoxy-, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)- 3.beta.,20.alpha.-Yohimban-16.beta.-carboxylic acid, 18.beta.-hydroxy-11,17.alpha.-dimethoxy- $$$$ NSC 81915 CML DOM 09012009462D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.2888 -1.0475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 -3.2975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 4.9525 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 2.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 0.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 2.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 -1.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -1.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -3.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -4.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 1.8520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 3.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2129 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 0.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 -4.0475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -5.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -1.0475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 M END > 81915 > 5096-94-6 > 120781, 26666169 > C10H10BrN5.H2O4S > 378 $$$$ NSC 84100 CML DOM 09012009462D 32 37 0 0 0 0 0 0 0 0999 V2000 -1.6316 2.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -1.6313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -1.6313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -0.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 2.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 2.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2545 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2545 -2.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 2.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9553 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5534 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9553 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5534 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 -2.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 32 1 0 0 0 0 2 22 1 0 0 0 0 2 32 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 17 2 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 28 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 M END > 84100 > 121932, 26666171 > C26H20N2O2 > 392 $$$$ NSC 89602 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.3468 3.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -1.4135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -2.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -5.9135 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -2.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 -3.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -3.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 -5.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -5.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -5.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -3.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -2.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 3.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 3.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 3.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 5.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 5.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 6.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 6.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 5.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 89602 > 450-49-7 > 396843, 26664603 > C20H25ClN2O3 > 377 > 1-Piperazineethanol, 4-(4-chlorophenyl)-alpha-[(4- methoxyphenoxy)methyl]- $$$$ NSC 91340 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -8.4697 -5.0100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 0.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4178 1.7400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 4.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8716 -2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1707 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 -4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1707 -4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8716 -5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -2.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 1.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 91340 > 397790, 26664628 > C19H22Cl2N2O2 > 381 $$$$ NSC 91355 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -3.4814 -5.0100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 0.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 4.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0795 -2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3785 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 -4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3785 -4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0795 -5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -2.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 1.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2099 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 91355 > 397804, 26664673 > C20H25ClN2O2 > 361 $$$$ NSC 91356 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -8.4697 -5.0100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 0.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 4.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8716 -2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1707 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 -4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1707 -4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8716 -5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -2.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 1.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4178 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 91356 > 397805, 26664689 > C20H25ClN2O2 > 361 $$$$ NSC 91357 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 0.4157 0.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2099 4.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 3.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 3.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0795 -2.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 -2.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3785 -2.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 -4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3785 -4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0795 -5.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -5.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -2.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 91357 > 397806, 26664943 > C20H25ClN2O2 > 361 $$$$ NSC 91368 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 0.7994 0.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5937 4.9615 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 4.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 4.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 2.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2946 4.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2946 2.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 2.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9948 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 -4.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9948 -4.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6957 -4.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6957 -6.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9948 -7.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 -1.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 -0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 91368 > 397816, 26664946 > C20H25ClN2O3 > 377 $$$$ NSC 91396 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 1.0206 1.0179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 2.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2168 1.0179 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7736 -3.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7736 -1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4745 -4.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4745 -5.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 -6.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4745 -1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 -3.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 -5.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 -1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 -4.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 4.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2168 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 3.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5158 4.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2168 2.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5158 3.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 3.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 2.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5774 1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5774 2.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 91396 > 397842, 26664692 > C23H25ClN2O2 > 397 $$$$ NSC 91397 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 0.9279 0.8572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 2.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7221 5.3572 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8663 -3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8663 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -6.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 4.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 3.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 5.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 4.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 3.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 3.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -1.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 2.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 24 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 91397 > 397843, 26664693 > C23H25ClN2O2 > 397 $$$$ NSC 97920 CML DOM 09012009462D 30 36 0 0 0 0 0 0 0 0999 V2000 6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 28 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 M END > 97920 > 6723-16-6 > 402057, 26666760 > C26H24N4 > 393 > Dispiro[1H-perimidine-2(3H),1'-cyclohexane-4',2(3H)-[1H]perimidine] $$$$ NSC 99867 CML DOM 09012009462D 27 31 0 0 0 0 0 0 0 0999 V2000 -2.8793 2.9037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 0.6537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 2.9037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 -1.5963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 0.6537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 2.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 1.4037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 4.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 4.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4773 2.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 -1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -2.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -4.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -2.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 -3.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 -0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -2.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -3.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 -4.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 -3.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 -2.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 22 2 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 3 13 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 99867 > 54807-07-7 > 403498, 92763885 > C20H25N7 > 363 $$$$ NSC 99925 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 1.3023 1.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 3.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 1.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 1.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 2.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 2.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 2.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1448 2.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 3.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 3.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 -1.4804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -1.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -2.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -1.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -0.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -2.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 -2.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 -4.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 -5.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -5.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -4.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 99925 > 4153-21-3 > 403539, 92763887 > C21H21NO6 > 383 $$$$ NSC 100708 CML DOM 09012009462D 28 30 0 0 0 0 0 0 0 0999 V2000 1.2321 4.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 3.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 3.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 -0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 -0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 1.4674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2679 -0.0326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 -1.5326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -1.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -3.9297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -5.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -3.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 100708 > 403847, 92763898 > C23H22F3NO > 385 $$$$ NSC 103331 CML DOM 09012009462D 25 26 0 0 0 0 0 0 0 0999 V2000 -6.0152 4.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 1.9986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 4.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3912 2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 -2.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 3.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2570 2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0922 1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 2.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0922 0.3587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 -0.3913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -2.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3001 -2.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5992 -1.8913 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -4.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 -4.1413 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 103331 > 405355, 92764089 > C17H20Cl2N4OS > 399 $$$$ NSC 106231 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -3.9275 -1.0733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 3.4036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2180 0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 -0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 2.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 -3.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -4.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 -2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 -4.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -0.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 -2.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4275 -1.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5093 1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 0.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 1.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 -2.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -0.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 3.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 4.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 106231 > 406479, 26666416 > C23H24N2O2 > 360 $$$$ NSC 107679 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.7936 -1.6876 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -1.6876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -3.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 0.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 1.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 -1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9237 0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6737 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0926 2.0624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 1.3124 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 0.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 2.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 1.3124 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -0.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 2.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 -1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 M END > 107679 > 742-20-1 > 407404, 26664668 > C13H18ClN3O4S2 > 380 > Cyclopenthiazide Salimid Su-8341 Su 8341 Salimed Navidrix Navidrex Navidreks Salurilo-C Ultra-Minzil $$$$ NSC 110300 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -5.6602 -2.4596 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 -4.5615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 1.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9602 3.6721 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 1.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 1.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4274 3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1774 2.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -3.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6639 -3.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -4.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5240 -6.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 -2.3197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -0.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 3.6803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 1.4303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6692 2.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 11 12 2 0 0 0 0 12 24 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 110300 > 409055, 26666091 > C16H14N4O2S2 > 358 $$$$ NSC 111210 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 0.9279 0.8572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 2.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7221 5.3572 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8663 -3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8663 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -6.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 4.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 3.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 5.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 4.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 3.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 3.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -1.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 2.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 24 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 111210 > 409511, 26664567 > C23H25ClN2O2 > 397 $$$$ NSC 114414 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2464 0.8591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -0.3544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 -1.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 -4.1385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -3.5283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 -2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 -1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -4.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 -4.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 -5.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -5.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -6.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 3.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 2.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 4.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 4.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9584 3.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 7.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 6.3404 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 6.9505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 5.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -3.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 M END > 114414 > 32039-48-8 > 411009, 26666824 > C16H15N5O3S > 357 $$$$ NSC 117268 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.4168 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4168 -0.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -0.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 2.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 4.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 4.2900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -3.2100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -4.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 -1.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 -3.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 -2.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 M END > 117268 > 412829, 26666226 > C15H15ClN6O2S > 379 > 4-[4,6-Diamino-2-(4-chlorophenyl)-1,3,5-triazin-1(2H)-yl]benzenesulfonamide $$$$ NSC 117987 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.8964 1.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 -4.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 1.5818 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 4.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 4.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 2.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 4.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7935 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 -2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7935 -2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -2.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 -2.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -2.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 -1.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 1.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 22 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 117987 > 413318, 26666117 > C21H12O4S > 360 $$$$ NSC 118818 CML DOM 09012009462D 28 32 0 0 0 0 0 0 0 0999 V2000 -1.5015 1.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -2.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 3.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 -0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 2.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9971 1.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4971 1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5074 -0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7277 -2.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 -1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 -3.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3097 -2.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 -4.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4761 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 2.9647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 27 28 3 0 0 0 0 M END > 118818 > 413840, 93577284 > C23H19N3O2 > 369 $$$$ NSC 124818 CML DOM 09012009462D 20 22 0 0 0 0 0 0 0 0999 V2000 -5.3763 0.5983 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 3.3118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 4.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 -0.8537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -3.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -2.2803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -1.8621 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -4.2438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 3.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 2.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4792 2.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4792 1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 2.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -4.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -3.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -0.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 4 6 1 0 0 0 0 4 20 2 0 0 0 0 5 19 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 124818 > 417468, 99355940 > C12H8BrN3OS2 > 354 $$$$ NSC 126837 CML DOM 09012009462D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.5473 -0.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 -0.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 3.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 4.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 3.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 4.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9528 -2.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 -3.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 -1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 -0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3942 -3.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9073 -2.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3584 -4.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 -0.0193 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6508 0.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 -0.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 1.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 0.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 0.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -1.8392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 0.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 27 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 126837 > 21079-01-6 > 418729, 99355987 > C19H21NO6S > 391 $$$$ NSC 131467 CML DOM 09012009462D 30 33 0 0 0 0 0 0 0 0999 V2000 0.6510 -0.6409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -1.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 3.3695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 2.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5445 1.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 3.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 4.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 4.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 -1.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 -3.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 -3.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -3.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -5.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 -5.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 -6.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 -2.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -0.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 1.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 3.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4658 4.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 3 12 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 131467 > 421383, 99356069 > C23H18N2O4 > 386 $$$$ NSC 131616 CML DOM 09012009462D 26 30 0 0 0 0 0 0 0 0999 V2000 -0.8327 -0.2752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 -0.9752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4374 1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 -0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -2.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 -1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -4.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -4.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 0.9454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 2.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 4.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 2.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 3.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 2.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 3.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 M END > 131616 > 18374-18-0 > 421505, 26664576 > C21H26N2O3 > 354 > Isovincamine $$$$ NSC 134137 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.5246 0.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 -0.1298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 -2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -2.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2661 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 -2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 -0.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 2.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 -2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 2.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 -0.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5651 -2.8673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8151 -4.1664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8641 -3.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3151 -1.5683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 2.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 4.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 5.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 5.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 134137 > 65624-36-4 > 422858, 26666852 > C17H13N3O5S > 371 $$$$ NSC 139168 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 -2.4125 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 -2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3096 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 -2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 5 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 25 26 1 0 0 0 0 M END > 139168 > 76-77-7 > 425828, 99356242 > C22H30O6 > 390 > Neoquassin Neoquassine Nigakihemiacetal B Simalikahemiacetal A Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy- $$$$ NSC 151721 CML DOM 09012009462D 25 25 0 0 0 0 0 0 0 0999 V2000 1.6263 3.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 3.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 2.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 2.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 2.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -1.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 -2.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -2.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 -1.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 -2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 -2.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 -3.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 -3.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7687 -0.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 2.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 2.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 151721 > 432181, 99357636 > C18H26O7 > 354 $$$$ NSC 151888 CML DOM 09012009462D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.3918 2.5714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 -3.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -3.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -4.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 4.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 5.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2889 4.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2889 3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 5.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 7.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8870 7.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 -4.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4024 -3.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7015 -4.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0005 -3.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 -5.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 -6.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -5.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 151888 > 432330, 26664819 > C25H30N2O > 375 $$$$ NSC 154389 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -7.3071 5.2188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 0.7188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -1.5312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 0.7188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -3.7812 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9823 -4.5312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -2.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -2.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -3.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -3.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -2.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -4.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7090 5.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7090 2.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0081 4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0081 2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 2.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 7 2 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 M END > 154389 > 433336, 26664872 > C18H10Cl4N2 > 396 $$$$ NSC 156565 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.3575 1.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -4.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 4.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 1.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2546 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -2.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 -2.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 -2.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2546 -2.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 -3.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -3.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 -3.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 4.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 1.3611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 -4.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0348 4.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 156565 > 71335-86-9 > 434314, 26666446 > C22H17NO4 > 359 $$$$ NSC 159566 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7321 4.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -4.1071 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 -2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 18 1 0 0 0 0 M END > 159566 > 436507, 99357852 > C16H15BrO4 > 351 > 2,5-Cyclohexadiene-1,4-dione, 2-(3-bromo-2,4,6-trimethylphenyl)-3,6-dihydroxy-5-methyl- $$$$ NSC 163639 CML DOM 09012009462D 25 26 0 0 0 0 0 0 0 0999 V2000 -5.5867 1.5676 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5867 -1.4324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 1.5676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 -1.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 -2.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 0.8176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 1.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 -1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 -2.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 1.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -0.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 -3.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 -4.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 2.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 1.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 2.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 163639 > 36110-11-9 > 438416, 99356395 > C12H12Cl2N2O7S > 399 $$$$ NSC 163823 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -7.1960 4.0200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 1.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -1.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 1.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 0.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 2.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 -2.3701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 -2.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 -1.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 -4.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 -4.5721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -3.6450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 -5.5351 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 16 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 163823 > 438476, 26664804 > C14H9ClF3N5O > 356 $$$$ NSC 164991 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9722 -0.1606 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 1.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -0.5084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 -2.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0898 -0.5084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0898 -3.5084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -1.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -0.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -2.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -2.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -3.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3456 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 2.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2273 2.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6172 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 2.5801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 7 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END > 164991 > 439395, 26666892 > C16H12Cl2N2O2S > 367 $$$$ NSC 166637 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 -4.9993 -3.7305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 -6.1575 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 -2.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -4.6304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -0.8330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 6.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 -2.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 4.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 3.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 6.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 5.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5075 -3.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -4.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -2.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -3.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 0.7986 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 -1.6284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 0.4668 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 3 16 1 0 0 0 0 4 14 2 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 15 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 166637 > 440505, 99357970 > C13H14Cl2F3N5O > 384 $$$$ NSC 177862 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -4.0689 -1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 3.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -2.4112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 5.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 2.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 2.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 -0.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 2.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 -1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3825 -0.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5840 1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -3.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 -4.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 -4.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 177862 > 446365, 99358243 > C21H21NO4 > 351 $$$$ NSC 191454 CML DOM 09012009462D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.6680 -4.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 4.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 3.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 5.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 6.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 4.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 6.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 0.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -2.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -2.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -4.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -5.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -2.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -4.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -5.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -6.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 2.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 2.3942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 4.3226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9275 2.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 191454 > 448961, 26664740 > C21H17NO5 > 363 $$$$ NSC 201863 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -7.8462 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.8462 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7423 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7423 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8452 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8452 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5471 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5471 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 3.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 201863 > 451008, 26664756 > C21H17Cl2NO > 370 > N-[1-(Biphenyl-4-yl)ethyl]-3,4-dichlorobenzamide $$$$ NSC 204262 CML DOM 09012009462D 25 26 0 0 0 0 0 0 0 0999 V2000 -7.0521 -3.0445 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0879 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 -2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6009 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0781 -0.2255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6367 0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 2.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -0.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 2.4403 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 1.5517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 -0.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7851 1.5518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7493 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2363 -1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 204262 > 452694, 26664646 > C17H15Cl2N3O2S > 396 $$$$ NSC 204665 CML DOM 09012009462D 26 27 0 0 0 0 0 0 0 0999 V2000 -2.2484 7.0096 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 -3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -4.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 3.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 4.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 2.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 3.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 5.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 4.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 5.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8464 2.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8464 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1455 3.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -1.2404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 -4.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5459 -3.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 -5.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5459 -6.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5459 -7.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 204665 > 124463, 26664721 > C20H22ClNO4 > 376 $$$$ NSC 215721 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.0930 -6.2857 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0003 1.9643 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 -4.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -4.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -4.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 4.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 2.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 4.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 2.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -1.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 0.4643 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 0.4643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 2.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 215721 > 128614, 26666891 > C14H10BrClN2O2S > 386 $$$$ NSC 216606 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -6.8776 -1.7893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 2.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 -3.2445 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -1.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1537 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4836 0.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6212 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 0.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2922 0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 3.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 M END > 216606 > 129254, 26664760 > C15H13BrFNO3 > 354 $$$$ NSC 217697 CML DOM 09012009462D 29 32 0 0 0 0 0 0 0 0999 V2000 -6.4952 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.3690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.3690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9724 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0082 2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -3.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0082 2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9724 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 M END > 217697 > 41208-07-5 > 129704, 26664958 > C25H30N2 > 359 > Quinoline, 6,6'-methylenebis[1,2-dihydro-2,2,4-trimethyl]- Quinoline, 6,6'-methylenebis[1,2-dihydro-2,2,4-trimethyl- $$$$ NSC 250429 CML DOM 09012009462D 26 30 0 0 0 0 0 0 0 0999 V2000 -1.9580 -0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 0.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 3.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -0.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 -2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -2.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -2.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 2.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 26 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 250429 > 137209, 99360733 > C20H28O6 > 364 > DODECAHYDRO-8''-HYDROXY-1'',6''-DIMETHYLDISPIRO[FURAN-3(2H),2'(5'H)-FURAN-5',5''-[5H-1,4A](METHANOXYMETHANO)NAPHTHALEN]-2,9''-DIONE $$$$ NSC 263220 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -5.7963 0.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 -1.2981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 -2.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 1.7019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 -0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 -1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 0.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 1.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 -1.2981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 3.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 -2.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -0.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3453 -2.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6451 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6451 -0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 -0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 2 19 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 263220 > 1824-50-6 > 139260, 26666925 > C14H14ClN3O4S2 > 388 > Behyd Su-6227 Benzylhydrochlorothiazide 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-(phenylmethyl)-, 1,1-dioxide 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-benzyl-6-chloro-3,4-dihydro-, 1,1-dioxide $$$$ NSC 270071 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -8.0573 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0573 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7583 2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7583 -0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4592 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4592 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 1.9646 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 -0.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 0.7510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -0.5480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -2.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 0.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 0.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 -1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 0.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3490 0.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5990 2.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -1.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -0.5480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0991 -3.1461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5990 -0.5480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8490 0.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > 270071 > 141048, 99360775 > C16H17N5O3S2 > 391 $$$$ NSC 271923 CML DOM 09012009462D 24 24 0 0 0 0 0 0 0 0999 V2000 -1.7861 0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6833 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 -1.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -1.9269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 -1.9269 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0081 -1.1769 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7091 -3.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9823 -1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6833 -3.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 4.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 3.8722 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2629 2.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 3.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 5.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 271923 > 22982-78-1 > 141584, 26664898 > C14H21N3O2.CH4O3S > 359 > N-[(6-Methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl]propan-2-amine methanesulfonate $$$$ NSC 275266 CML DOM 09012009462D 28 30 0 0 0 0 0 0 0 0999 V2000 -5.2426 3.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 0.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 2.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 3.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 4.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 2.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 0.0268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 3.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 2.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 3.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 2.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 -3.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 -2.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 -3.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -4.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -1.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -4.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -5.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -4.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 3.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END > 275266 > 65176-88-7 > 141985, 99360799 > C19H22N2O6 > 374 $$$$ NSC 275971 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -6.6457 -2.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 -0.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 -1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 -1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 -0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -2.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 0.4403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 -1.9868 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 -0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 -0.7732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 1.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9078 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 1.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 3.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9078 3.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 4.4229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.9447 -1.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9448 -0.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 -2.2732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 23 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 275971 > 142072, 26664896 > C16H13ClN2O2S2 > 365 $$$$ NSC 289359 CML DOM 09012009462D 27 29 0 0 0 0 0 0 0 0999 V2000 -5.5810 1.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 3.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -3.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 -2.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 3.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 1.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -0.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5122 0.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5810 3.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 3.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 -4.3888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 1.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 3.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 21 26 1 0 0 0 0 24 25 3 0 0 0 0 26 27 1 0 0 0 0 M END > 289359 > 144867, 99360892 > C19H16N2O5 > 352 $$$$ NSC 292140 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -3.6243 -3.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -5.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 -0.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -2.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -5.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -7.2805 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -1.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -3.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -5.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5753 1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 3.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -0.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 1.8306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 0.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 2.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 2.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 4.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4395 5.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 3.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9067 5.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 3.4363 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 10 2 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 292140 > 61262-43-9 > 145617, 26665318 > C17H10Cl2N4O2 > 373 $$$$ NSC 292923 CML DOM 09012009462D 23 26 0 0 0 0 0 0 0 0999 V2000 -4.2613 2.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 0.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 2.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 -2.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 -2.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 -3.9607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 -3.9607 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 2.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 2.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 -1.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END > 292923 > 55171-63-6 > 145822, 26665317 > C18H12BrNO3 > 370 $$$$ NSC 293962 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -3.1177 3.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 0.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 -2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 3.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 0.0300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -1.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -4.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 0.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 0.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -5.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 293962 > 146141, 99360926 > C17H27N5O2S > 366 $$$$ NSC 298892 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 -2.1945 1.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 2.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -4.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 1.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 -0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 2.3382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 1.1246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 2.6247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 -0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7924 -1.1254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -6.3754 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1945 -7.1254 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4037 -7.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 3.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 4.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 6.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 6.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 5.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 4.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -1.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 17 18 3 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 298892 > 76973-34-7 > 147774, 26665198 > C20H15N5O3 > 373 $$$$ NSC 309401 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 0.1208 3.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 3.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 1.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 1.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 0.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 1.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 -0.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 -0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 0.0405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2233 -1.8902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 2.3344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7646 -2.4304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 2.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 2.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 -2.8617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 -5.4092 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 17 2 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 9 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 19 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 16 23 1 0 0 0 0 19 22 1 0 0 0 0 M END > 309401 > 77681-42-6 > 573494, 92763838 > C17H16N6.2ClH > 377 > 7H-Pyrrolo[3,2-f]quinazoline-1,3-diamine, 7-[(4-aminophenyl)methyl]-, dihydrochloride 2H-Pyrrolo[3,2-f]quinazoline-2,4(3H)-diamine, 3-[(3-aminophenyl)methyl]-, dihydrochloride $$$$ NSC 310354 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -5.3328 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3328 -1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 0.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 -1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 0.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 -1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 0.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 2.3775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 -0.0363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9099 2.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 3.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 1.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 -3.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 1.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -3.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 -3.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4017 1.9784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 4.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 22 23 1 0 0 0 0 M END > 310354 > 455157, 99361065 > C21H29N3OS > 372 $$$$ NSC 317605 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -7.2721 -3.7138 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9731 -1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9731 -2.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6740 -3.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -2.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 1.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -3.7138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7641 0.7535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 -1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 -2.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 -0.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 0.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 0.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 3.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 3.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8131 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 4.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 5.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 1.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5765 1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 317605 > 34374-22-6 > 456450, 26665244 > C21H22ClN3O > 368 > 11H-Indolo[3,2-c]quinolin-9-amine, 3-chloro-N,N-diethyl-8-methoxy- 3-Chloro-8-methoxy-9-diethylaminomethyl-11H-indolo[3,2-c]quinoline 1H-Indolo[3,2-c]quinoline-9-methanamine, 3-chloro-N,N-diethyl-8-methoxy- $$$$ NSC 319435 CML DOM 09012009462D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.6944 0.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 1.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 0.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 1.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 -0.6736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 -1.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 0.6255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 -0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 3.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 4.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 -3.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 1.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 -3.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -4.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 4.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 1.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 3.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -4.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 -5.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 3.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 4.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 3.2235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 -5.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -7.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 5.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 3 0 0 0 0 M END > 319435 > 456712, 26665227 > C19H17N3O3S > 367 $$$$ NSC 319994 CML DOM 09012009462D 27 29 0 0 0 0 0 0 0 0999 V2000 -6.7500 -4.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -6.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -4.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 5.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.6291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -4.7632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.0311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 15 27 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 319994 > 456962, 26667321 > C19H18N6O2 > 362 $$$$ NSC 320218 CML DOM 09012009462D 29 32 0 0 0 0 0 0 0 0999 V2000 -2.3017 1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4008 -0.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0109 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 -1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1292 -2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 -2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 1.2883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 0.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4908 2.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9580 3.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 -1.4253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 -1.4253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 -2.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0906 1.5747 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0906 3.0747 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.3897 0.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 5 1 0 0 0 0 2 8 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 19 1 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 16 26 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M CHG 2 27 1 28 -1 M END > 320218 > 457046, 26665282 > C22H20N4O3 > 388 $$$$ NSC 325014 CML DOM 09012009462D 26 27 0 0 0 0 0 0 0 0999 V2000 -1.7765 0.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 -0.5327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 4.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 2.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 -4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 -3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 3.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 2.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 2.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 3.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 0.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 0.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 4.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 -1.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -1.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 -2.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -2.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 -0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 -0.7027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 -1.5913 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -5.3186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -4.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 17 1 1 0 0 0 12 2 1 1 0 0 0 3 10 2 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 6 5 1 1 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 11 15 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 6 0 0 0 14 21 1 0 0 0 0 14 24 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 325014 > 72615-20-4 > 457886, 92763388 > C14H20Cl2N2O6 > 383 > BACTOBOLIN BACTOBOLIN Bactobolin Propanamide, 2-amino-N-[3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl]- Propanamide, 2-amino-N-[3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl]-, [3S-[3.alpha.,4.alpha.(R*),4a.beta.,5.beta.,6.alpha.]]- Propanamide, 2-amino-N-[3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl-, (3S-(3.alpha.,4.alpha.(R*),4a.beta.,5.beta.,6.alpha.))- $$$$ NSC 329065 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.9093 -4.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9093 -6.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 -3.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 -6.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 -4.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 -6.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 -4.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 -6.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -2.7074 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -5.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 1.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 4.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 5.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 4.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 5.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 6.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 6.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -2.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 -0.6571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 0.7695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 3.3108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 6.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 7.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 9 21 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 13 14 2 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 22 23 1 0 0 0 0 M END > 329065 > 458789, 121282991 > C20H23N3O2S > 369 $$$$ NSC 338519 CML DOM 09012009462D 26 27 0 0 0 0 0 0 0 0999 V2000 -7.5000 -1.5989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.8979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.8979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 3 0 0 0 0 M END > 338519 > 460824, 121283180 > C20H16F3N3 > 355 $$$$ NSC 339161 CML DOM 09012009462D 29 32 0 0 0 0 0 0 0 0999 V2000 -6.7063 2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7063 0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 3.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 4.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 0.0624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 3.0624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 3.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 -1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 0.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -4.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 -1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6383 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.1850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 -3.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 -4.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9605 -2.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -5.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > 339161 > 66940-28-1 > 461040, 26665294 > C20H15ClN4O3 > 395 $$$$ NSC 347463 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -5.3303 3.8049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 4.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 6.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 3.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 2.4354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -0.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 2.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -3.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 3.5189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 4.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 -3.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 -1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6610 4.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7268 5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -3.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -3.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -5.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 -6.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 -5.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 -3.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 -3.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 14 2 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 347463 > 60084-12-0 > 462673, 121283341 > C18H15NO5S > 357 $$$$ NSC 630602 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.5488 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -1.0673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 3.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 -3.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -3.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4460 1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7450 1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7450 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4460 -1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2454 1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2454 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9464 -1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 -2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 M END > 630602 > 495031, 26665082 > C22H21NO3 > 347 > 1-Piperidinecarboxylic acid, 4-oxo-3,5-bis(phenyl- methylene)-, ethyl ester $$$$ NSC 634396 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.6480 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9470 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9470 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6480 1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3489 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3489 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -1.2391 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 1.7609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 -1.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 1.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 1.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -1.2391 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 M END > 634396 > 496984, 26725246 > C17H15ClN2O2S > 347 > 2H-1,4-Benzothiazin-3(4H)-one, 2-[2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl]- $$$$ NSC 37219 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 7.9385 3.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6395 2.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2376 2.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3404 3.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 2.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2376 0.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6395 0.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 0.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9385 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 -1.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -2.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 -2.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6499 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9490 -2.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -3.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9490 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0518 -4.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6499 -4.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 -1.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 0.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 2.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 3.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 2.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 3.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 37219 > 7151-10-2 > 93656, 26664446 > C24H22O3 > 358 $$$$ NSC 56287 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.8971 -0.8214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -3.0714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.6786 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 3.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.9286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 3.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 5.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -3.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -5.3214 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -6.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -0.8214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 4 18 2 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 7 1 0 0 0 0 6 14 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 56287 > 7356-33-4 > 105730, 89854909 > C9H7BrClN5O2S > 365 $$$$ NSC 102314 CML DOM 09012009462D 26 33 0 0 0 0 0 0 0 0999 V2000 -3.4123 -7.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 2.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 5.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 5.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 4.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 5.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 4.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 5.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 3.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 3.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5270 -2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5270 -4.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 -4.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4087 -5.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5270 -6.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 -2.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 -4.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 -6.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 -3.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -1.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 0.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 2.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 102314 > 5146-81-6 > 404880, 93577018 > C22H30O4 > 358 $$$$ NSC 116702 CML DOM 09012009462D 28 32 0 0 0 0 0 0 0 0999 V2000 -1.8302 0.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 0.5599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 3.6916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 5.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 5.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 5.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 5.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 5.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 3.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 3.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 2.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 2.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 -1.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 -2.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6218 -3.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 -3.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 -4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -2.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 -4.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 -1.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -3.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -3.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 -4.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 -4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 -5.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 116702 > 412506, 26664612 > C25H18N2O > 362 $$$$ NSC 116709 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.8179 -0.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 3.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 4.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 3.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3782 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3782 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -2.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 -2.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 -3.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 -2.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -3.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 1.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > 116709 > 34950-20-4 > 412512, 26664613 > C24H19NO2 > 353 $$$$ NSC 120289 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.7500 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3082 0.5844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3082 2.0844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 2.5479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 2.5479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 2.0844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 0.5844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -1.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4219 -2.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8928 -3.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 -1.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -2.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8927 -3.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 120289 > 414728, 26664815 > C16H14N4O4S2 > 390 > Diethyl 5,5'-benzene-1,4-diylbis(1,2,3-thiadiazole-4-carboxylate) $$$$ NSC 372767 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -7.5949 1.3710 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.0949 1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3449 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3449 0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0949 1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 2.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 2.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 -1.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -2.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5675 -2.9056 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9378 -2.2955 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4107 -4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 372767 > 468507, 26665217 > C15H9BrN2O3 > 345 $$$$ NSC 407628 CML DOM 09012009462D 23 26 0 0 0 0 0 0 0 0999 V2000 -1.2991 4.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -3.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -3.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -4.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 1.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -0.8478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 407628 > 7499-60-7 > 477325, 26725224 > C20H14O3 > 302 > 1-Pyrenebutanoic acid, .gamma.-oxo- 1-Pyrenebutyric acid, .gamma.-oxo- $$$$ NSC 32984 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.8764 1.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 -0.5926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 5.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 3.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 4.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 4.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 3.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 -1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 -2.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 -3.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -3.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -2.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 5.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1986 -2.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 -4.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 -5.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 -5.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -1.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 32984 > 482-74-6 > 91278, 26664418 > C21H23NO5 > 369 > Cryptopin CRYPTOPINE Kryptopine Cryptopine Kryptocavin Cryptocavine Benzo[e]-1,3-dioxolo[4,5-l][2]benzazecin-12(5H)-one, 4,6,7,13-tetrahydro-9,10-dimethoxy-5-methyl- Benzo[e]-1,3-dioxolo[4,5-l][2]benzazecin-12(5H)-one, 4,6,7,13-tetrahydro-9,10-dimethoxy-5-methyl- $$$$ NSC 37627 CML DOM 09012009462D 30 34 0 0 0 0 0 0 0 0999 V2000 -2.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -3.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -5.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 23 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 25 27 2 0 0 0 0 25 26 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M END > 37627 > 82-21-3 > 93944, 26664444 > C26H16O4 > 392 > 1,5-Diphenoxyanthraquinone WLN: L C666 BV IVJ DOR& KOR 9,10-Anthracenedione, 1,5-diphenoxy- Anthraquinone, 1,5-diphenoxy- 1,5-Difenoxyanthrachinon $$$$ NSC 45572 CML DOM 09012009462D 28 30 0 0 0 0 0 0 0 0999 V2000 -5.9139 -0.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 -0.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 2.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 1.4603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 1.1603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 -3.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 -4.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 -1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 -4.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 -1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4495 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 -3.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 4.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 2.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -1.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 -1.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 -2.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8911 -1.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 0.0590 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 -0.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 4.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 M END > 45572 > 6300-36-3 > 99202, 26666802 > C18H18N4O4S > 386 $$$$ NSC 63680 CML DOM 09012009462D 30 33 0 0 0 0 0 0 0 0999 V2000 -3.8105 -3.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 -4.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -6.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 5.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 8.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 8.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 8.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1095 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1095 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 23 2 0 0 0 0 3 26 1 0 0 0 0 4 11 2 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > 63680 > 17745-24-3 > 110117, 26665092 > C21H24N6O > 376 $$$$ NSC 117028 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.2736 2.0700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8717 -2.4300 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -1.6800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -0.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 -0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 -0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 -1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8717 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8717 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 -2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 0.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 117028 > 412736, 26664617 > C20H20BrN3O > 398 $$$$ NSC 216633 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.6819 -1.8519 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -6.3519 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 0.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 2.7063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 2.7063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -3.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 -4.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 -4.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 -5.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 -5.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -6.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 3.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 3.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 4.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 5.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 6.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 6.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -3.3519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -1.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 -1.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 -1.1019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 3.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 216633 > 129281, 26664776 > C18H16Cl2N4O2 > 391 $$$$ NSC 275428 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.4501 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 1.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 -1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 1.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 3.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 3.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -2.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -3.6259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0451 1.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3472 1.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -5.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -2.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 -2.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 3.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5451 3.1241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > 275428 > 570692, 92763382 > C18H19N3O3.ClH > 362 > NYBOMYCIN DERIV Nybomycin deriv. hydrochloride 2H,4H-Oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione, 8-[(dimethylamino)methyl]-6,11-dimethyl-, monohydrochloride $$$$ NSC 295486 CML DOM 09012009462D 26 30 0 0 0 0 0 0 0 0999 V2000 -6.2953 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 25 26 1 0 0 0 0 M END > 295486 > 52736-85-3 > 146750, 99360949 > C22H15ClN2O > 359 > Naphtho[1,2-b]phenazin-5(8H)-one, 6-chloro-8-ethyl- $$$$ NSC 345845 CML DOM 09012009462D 28 32 0 0 0 0 0 0 0 0999 V2000 -6.0776 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0776 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 1.8482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 -0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 -2.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 4.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 4.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 1.8482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END > 345845 > 71993-16-3 > 462463, 26665192 > C24H20N4 > 364 $$$$ NSC 622608 CML DOM 09012009462D 16 16 0 0 0 0 0 0 0 0999 V2000 -4.2282 -1.4688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5986 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0715 -2.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 -0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -1.0507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 1.3764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 0.9128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 0.1628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 2.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3518 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3518 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 0.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -4.4606 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 622608 > 490822, 26665014 > C9H11N3OS2.BrH > 322 > 1,2,4-Dithiazol-3-amine, 5-[(2-furanyl)methylimino]- N,N-dimethyl-, monohydrobromide $$$$ NSC 622691 CML DOM 09012009462D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4961 2.0705 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 2.1649 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 -0.1859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 0.3975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 0.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 0.4444 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 2.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 3.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 -2.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 -3.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 -4.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 -1.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 622691 > 490896, 92763829 > C10H11N3OS4 > 317 > Thiourea, [4-(2-furanylmethyl)-5-thioxo-1,2,4-dithiazolidin- 3-ylidene]dimethyl- $$$$ NSC 637578 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -4.7805 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 0.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 2.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 -1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -3.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -6.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -6.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -6.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -4.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 637578 > 118112-10-0 > 581520, 92763789 > C20H15N5 > 325 > ANTINEOPLASTIC-637578 N-[3-(2-Pyridyl)isoquinolin-1-yl]-2-pyridinecarboxamidine $$$$ NSC 680495 CML DOM 09012009462D 19 21 0 0 0 0 0 0 0 0999 V2000 -6.0850 1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0850 0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 -0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -0.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 -0.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 0.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -2.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 -0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -2.7237 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 M END > 680495 > 518410, 26665073 > C15H10BrN3 > 312 $$$$ NSC 4292 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 7.0028 -2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 -2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7528 -3.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0028 -4.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 -3.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 -2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 -4.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -3.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8545 3.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5555 2.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1536 2.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5555 0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1536 0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8545 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 1.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4526 3.1467 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.7517 2.3967 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.4526 4.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 1.6467 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 0.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 0.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 1.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 0.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 2.8602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 23 2 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 16 20 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 4292 > 5397-96-6 > 70635, 26665715 > C19H12N2O3S2 > 380 > 1-(Naphthalen-2-yl)-2-(6-nitrobenzo[d]thiazol-2-ylthio)ethanone $$$$ NSC 9032 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 0.4291 1.7772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 -1.2603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 6.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 5.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 5.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 4.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 4.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 -1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -1.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2217 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 -3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2217 -3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 -4.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 1.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 -3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 -4.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 -1.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 9032 > 632-89-3 > 74623, 26664262 > C25H20N2O > 364 > Urea, tetraphenyl- Urea, tetraphenyl- $$$$ NSC 11881 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 2.0878 0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 -0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 -0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -2.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -2.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 -2.3304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -2.3304 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 2.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 2.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 -2.3304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0055 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 -3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 2.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 5.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 2.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 2.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 -3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9849 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 16 1 0 0 0 0 4 8 1 0 0 0 0 5 16 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 18 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 11881 > 1249-97-4 > 76712, 26664422 > C23H23N3OS > 390 > Benzoylleukomethylene blue Methylene blue leucobenzoyl N-Benzoylleucomethylene Blue Benzoyl leuco methylene blue 10-Benzoyl-3,7-bis(dimethylamino)phenothiazine 3,7-Bis(dimethylamino)-10-benzoylphenothiazine Phenothiazine, 10-benzoyl-3,7-bis(dimethylamino)- 10H-Phenothiazine-3,7-diamine, 10-benzoyl-N,N,N',N'-tetramethyl- $$$$ NSC 60785 CML DOM 09012009462D 28 33 0 0 0 0 0 0 0 0999 V2000 -5.7604 -2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7604 -3.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4614 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4614 -4.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 -3.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -4.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -5.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -1.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -3.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 -1.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 1.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 2.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 1.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 3.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 3.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 3.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 4.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 5.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 6.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 M END > 60785 > 22847-86-5 > 108753, 26665122 > C25H33NO > 364 $$$$ NSC 62685 CML DOM 09012009462D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.9956 0.8656 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -2.1344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 0.8656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 0.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 3.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 2.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 2.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 1.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 -2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -2.1344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7456 -0.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2946 -2.8844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 -3.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 2.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 -0.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 62685 > 7253-04-5 > 109717, 89855431 > C10H6Cl2N2O6S > 353 $$$$ NSC 84126 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.7190 2.0359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 3.6798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 -0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 5.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -0.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 0.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9772 -4.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2894 1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 2.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -2.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 -1.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9472 -3.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 -0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 3.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1368 4.6001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6172 4.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 2.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 -4.4065 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 -5.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 -2.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 2 4 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 84126 > 121957, 26666769 > C11H12AsN5O4S > 385 > ANTINEOPLASTIC-84126 $$$$ NSC 88600 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8314 1.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 2.5800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 1.0800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 4.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 5.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 4.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 -1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 -4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 -5.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -5.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -6.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 1.0800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 M END > 88600 > 396167, 26664702 > C19H21ClN2O2S > 377 $$$$ NSC 88916 CML DOM 09012009462D 29 33 0 0 0 0 0 0 0 0999 V2000 -5.1150 -5.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 -2.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0365 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 -1.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 5.8311 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 4.3834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 5.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 4.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 1.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -0.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 -1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 -2.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 -1.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5473 -2.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -2.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -3.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0993 -4.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -3.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 -4.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 2.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 7.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 17 2 1 6 0 0 0 18 3 1 1 0 0 0 16 4 1 6 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 1 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 1 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 88916 > 396352, 26664765 > C23H31NOS > 370 > 10,13-dimethyl-17-(2-methyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one $$$$ NSC 125095 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -5.4460 -3.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7450 -1.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4460 -2.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -2.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 -1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -2.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 4.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 1.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2454 3.2019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5444 3.9519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7450 -4.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0440 -3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -3.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 125095 > 80789-71-5 > 417579, 26666260 > C18H14FNO5S > 375 $$$$ NSC 142335 CML DOM 09012009462D 29 33 0 0 0 0 0 0 0 0999 V2000 -2.2685 0.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 -3.2683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -1.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -5.5183 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 -3.2683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 -1.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0988 4.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9805 3.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 3.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 -0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0148 -1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 -3.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 -3.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 -1.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 -1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 1.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 2.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 3.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 1.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 2.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 -1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -4.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 21 2 0 0 0 0 2 29 1 0 0 0 0 3 28 2 0 0 0 0 3 21 1 0 0 0 0 4 29 1 0 0 0 0 5 29 2 0 0 0 0 5 28 1 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END > 142335 > 427570, 26664860 > C23H15ClN4O > 399 $$$$ NSC 163443 CML DOM 09012009462D 30 34 0 0 0 0 0 0 0 0999 V2000 -6.1327 -3.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 0.1254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 1.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 6.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 5.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 4.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 3.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 3.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 -0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5962 -2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -2.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 -2.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 -2.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 -2.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6655 -4.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -4.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 1.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 1.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 0.9601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 27 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 M END > 163443 > 438279, 26664803 > C26H22N2O2 > 394 $$$$ NSC 178249 CML DOM 09012009462D 28 32 0 0 0 0 0 0 0 0999 V2000 -5.1407 -1.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 0.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 -3.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 -3.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 1.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 -1.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 4.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 3.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 3.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 -0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 0.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 0.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -3.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 4.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 3.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -3.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0893 1.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 19 2 1 6 0 0 0 20 3 1 6 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 23 2 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 178249 > 22897-08-1 > 446504, 26732583 > C19H14O7 > 354 > 5-MS 5-Methoxysterigmatocysin 5-Methoxysterigmatocystin Sterigmatocystin 5(7)-methoxy- 5 or 7 Methoxysterigmatocystin STERIGMATOCYSTIN, 5 OR 7 METHOXY- Sterigmatocystin, 5(or 7)-methoxy- 7H-Furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6,11-dimethoxy-, (3aR-cis)- 7H-Furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6,11-dimethoxy-, (3aR-cis)- $$$$ NSC 214009 CML DOM 09012009462D 27 29 0 0 0 0 0 0 0 0999 V2000 -2.4057 -0.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 -1.1389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 1.1111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 4.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 3.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 3.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 -2.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 -3.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -3.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 -4.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -4.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 -5.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 3.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 4.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 3.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 5.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 -7.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -2.6389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -0.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 -0.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 214009 > 128295, 26666879 > C21H19FN4O > 362 $$$$ NSC 280594 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -4.0941 4.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 5.1145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 -1.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 0.6656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 5.1145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 2.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 2.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 2.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 2.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 2.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -2.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 2.1145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 -5.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -6.5270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0354 -6.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -8.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 -6.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 6.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 -2.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 -4.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 0.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 2 0 0 0 0 5 7 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 280594 > 61966-08-3 > 142869, 92763384 > C13H17N6O7P > 400 > Triciribine phosphate TRICIRIBINE PHOSPHATE 1,5-Dihydro-5-methyl-1-(5-O-phosphono-.beta.-D-ribofuranosyl)-1,4,5,6,8-pentaazaacenaphthylen-3-amine 1,4,5,6,8-Pentaazaacenaphthalen-3-amine, 1,5-dihydro-5-methyl-1-(5-O-phosphono-.beta.-D-ribofuranosyl)- 3-Amino-1,5-dihydro-5-methyl-1-.beta.-D-ribofuranosyl-1,4,5,6,8-pentaazaacenaphthylene 5'-(dihydrogen phosphate) 1,4,5,6,8-Pentaazaacenaphthylen-3-amine, 1,5-dihydro-5-methyl-1-(5-O-phosphono-.beta.-D-ribofuranosyl)- $$$$ NSC 319709 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -6.1200 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 5.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -3.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -3.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 319709 > 456836, 26665242 > C21H25N3S > 352 $$$$ NSC 321491 CML DOM 09012009462D 26 30 0 0 0 0 0 0 0 0999 V2000 -6.4196 -0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4196 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 -2.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 -0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 0.3883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -2.6117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 -4.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0756 0.3883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 -2.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -4.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -0.3617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 2.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 4.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 2.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 4.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 4.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 -0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 321491 > 457413, 26667285 > C20H15ClN2O2S > 383 $$$$ NSC 327702 CML DOM 09012009462D 26 30 0 0 0 0 0 0 0 0999 V2000 -4.5466 2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -3.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -4.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -3.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -1.9327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 1.0673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 0.3173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -1.9327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 327702 > 59851-31-9 > 458438, 26665274 > C22H15N3S > 353 $$$$ NSC 338042 CML DOM 09012009462D 30 33 0 0 0 0 0 0 0 0999 V2000 -4.5466 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > 338042 > 21022-17-3 > 460555, 26665292 > C26H20N2O2 > 392 $$$$ NSC 54709 CML DOM 09012009462D 27 31 0 0 0 0 0 0 0 0999 V2000 2.5405 3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 2.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 2.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8448 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -1.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 -1.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8448 -1.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 -2.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 -2.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7005 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 -2.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1438 -2.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 3.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 54709 > 26013-82-1 > 104729, 26664966 > C24H35NO2 > 370 $$$$ NSC 350187 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -5.2908 2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2908 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 0.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 2.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 0.7672 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 1.5172 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -0.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -0.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -3.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 0.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -3.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -0.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0573 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8038 3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7680 2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -3.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END > 350187 > 76105-55-0 > 463296, 121283354 > C16H25N2O5PS > 388 $$$$ NSC 354261 CML DOM 09012009462D 30 33 0 0 0 0 0 0 0 0999 V2000 -2.0608 2.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 0.9644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 2.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 3.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 -0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 2.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7741 -2.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 1.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 -1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 2.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 1.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2744 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 -1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 -2.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7014 -1.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8582 -0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 -2.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -2.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 -1.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 2.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 -3.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 8 4 1 1 0 0 0 11 5 1 1 0 0 0 9 6 1 6 0 0 0 16 7 1 6 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 354261 > 67367-19-5 > 464178, 121283384 > C19H21N3O4 > 355 $$$$ NSC 359472 CML DOM 09012009462D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.2028 -0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 4.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > 359472 > 465300, 26665189 > C20H19N5O2 > 361 $$$$ NSC 367306 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 -6.5161 -1.0731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1563 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2528 1.9153 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 -2.7953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 -1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 1.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 3.1815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -1.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -1.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2921 -0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 2.2744 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 -2.9023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 -1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1404 -1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7752 -0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 1.4593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 0.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 23 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 367306 > 83121-18-0 > 466944, 26665179 > C14H6Cl2F4N2O2 > 381 $$$$ NSC 367469 CML DOM 09012009462D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.0505 3.9497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0147 2.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5017 1.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 2.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 1.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 -1.4279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 -0.5393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 0.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 1.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 -3.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 1.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 -3.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 -4.5470 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 M END > 367469 > 466988, 121283533 > C14H16ClNO2S3 > 362 $$$$ NSC 379388 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -6.2179 -0.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 -0.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 -2.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 -1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 -0.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 -1.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 -2.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 2.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 1.0944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 -0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 -3.3645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 3.3116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 2.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7061 3.1717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9679 0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2179 -2.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 -0.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 4.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 M END > 379388 > 469974, 121283647 > C18H18FN3O2S > 359 $$$$ NSC 379555 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -5.0923 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0923 -0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 2.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 -2.3700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -0.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 2.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 1.3800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 2.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -3.8700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -0.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 21 1 0 0 0 0 23 24 3 0 0 0 0 M END > 379555 > 470111, 26725213 > C17H12ClN3O2S > 358 $$$$ NSC 382035 CML DOM 09012009462D 28 30 0 0 0 0 0 0 0 0999 V2000 -5.9849 -1.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9849 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 -3.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 1.8482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2839 -3.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 1.0982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -3.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 -1.1518 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1084 -0.4018 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8093 -2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 3.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 3.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 4.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 3.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M CHG 2 18 1 19 -1 M END > 382035 > 470696, 92763807 > C20H22N6O2 > 378 > 2,4-Pyrimidinediamine, 6-ethyl-5-[4-[methyl(phenylmethyl) amino]-3-nitrophenyl]- $$$$ NSC 601359 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -4.6200 3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -4.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -4.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 -3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -1.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -1.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 -0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 3.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 2.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -0.5715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6300 -0.5715 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 601359 > 483395, 26665051 > C21H14BrNO2 > 392 $$$$ NSC 603071 CML DOM 09012009462D 27 31 0 0 0 0 0 0 0 0999 V2000 -6.4916 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3585 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 -0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2642 2.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 2.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 2.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 1.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 1.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 -1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 -2.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 -1.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 0.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 2.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 -3.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 -3.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 -2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -4.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 3.8391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 26 1 1 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 M END > 603071 > 91421-43-1 > 483848, 92763359 > C20H17N3O4 > 363 > 9-AC 9-AMINO-20(S)-CAMPTOTHECIN 9-AMINO-20-(S)-CAMPTOTHECIN 9-Amino-20-(S)-camptothecin 1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-amino-4-ethyl-4-hydroxy-, (S)- $$$$ NSC 607097 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -2.4285 1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 1.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 -0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 -0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 1.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 -0.4566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 1.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 1.0434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 -0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -2.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -4.2066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 -2.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 -3.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -2.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 3.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 3.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 4.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 -3.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 18 19 3 0 0 0 0 20 21 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > 607097 > 484717, 26732569 > C19H23N3O4 > 357 > DX-52-1 (+)-DX 52-1 Antibiotic DX-52-1 QUINOCARMYCIN ANALOG Quinocarmycin analog 8,11-Iminoazepino[1,2-b]isoquinoline-10-carboxylic acid, 7-cyano-5,7,8,9,10,11,11a,12-octahydro-5-(hydroxymethyl)-4-methoxy-13-methyl-, (5R,7R,8S,10R,11R,11aS)- $$$$ NSC 614826 CML DOM 09012009462D 27 29 0 0 0 0 0 0 0 0999 V2000 -2.9167 1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -5.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 7.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 614826 > 487150, 99355751 > C22H19NO4 > 361 > Bisacodyl, active ingredient of Viraplex Phenol, 4,4'-(2-pyridinylmethylene)bis-, diacetate (ester) $$$$ NSC 622689 CML DOM 09012009462D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.4144 1.1668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 0.8549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 -0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -1.2470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 -0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 -0.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 -1.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 -1.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 -0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 1.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 -0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7048 -1.3869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 3.1131 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 622689 > 490895, 26665040 > C10H10ClN3S2.BrH > 353 $$$$ NSC 661122 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.6155 -1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 -1.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -1.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 -1.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 2.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 4.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8797 -1.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 2.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 3.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 2.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 4.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 4.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 -4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2136 -4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 -5.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 -4.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 1 0 0 0 23 24 1 0 0 0 0 23 26 1 1 0 0 0 24 27 1 1 0 0 0 M END > 661122 > 509614, 26665012 > C22H26O5 > 370 > COSTATOLIDE (-)-Calanolide B $$$$ NSC 665497 CML DOM 09012009462D 27 31 0 0 0 0 0 0 0 0999 V2000 -3.5342 1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 3.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 3.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 3.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8424 2.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0886 3.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 2.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0886 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -0.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 -1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -3.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 -1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -5.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 -6.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 -3.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 665497 > 511165, 92764158 > C20H16O7 > 368 > Furo[3',4':5,6]pyrano[2,3-f]-1,3-benzodioxol-8-one, 6,9-dihydro-9-(3,4-dimethoxyphenyl)- $$$$ NSC 670283 CML DOM 09012009462D 27 32 0 0 0 0 0 0 0 0999 V2000 -7.5044 0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5044 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2054 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2054 1.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 1.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 1.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2054 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5044 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5044 0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2054 1.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2054 2.7778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2054 2.7778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 M END > 670283 > 513709, 26665011 > C25H24O2 > 356 > 2,2'-Spirobi[2H-benz[f]indene]-5,5'-dione, 1,1',3,3',5,5',6,6',7,7',8,8'-dodecahydro- $$$$ NSC 672865 CML DOM 09012009462D 26 27 0 0 0 0 0 0 0 0999 V2000 -0.9766 0.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 3.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 1.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 1.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 0.1919 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 1.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 0.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7226 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 -2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 -3.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -2.0784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 2.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 -0.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9450 -1.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -0.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9450 1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5431 -1.6289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -1.6289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 3 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 672865 > 515020, 26665024 > C17H16F2NO4P > 367 $$$$ NSC 5856 CML DOM 09012009462D 31 33 0 0 0 0 0 0 0 0999 V2000 4.4734 0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6224 1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7681 -2.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5076 -3.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6190 -1.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 -4.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8795 0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2890 0.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 1.1405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 -1.1095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 1.1405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 1.1405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 2.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 3.1307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 3.5819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 3.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5110 4.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 5856 > 71892, 26665765 > C23H20N4O2S2 > 449 $$$$ NSC 12865 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.8465 3.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 3.8888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 0.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 -0.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -2.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 -2.6228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 -0.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 -1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -3.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -1.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -2.4743 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -3.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -2.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 13 22 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 24 25 1 0 0 0 0 M END > 12865 > 77493, 93576854 > C20H24N2O2.BrH > 405 > Quinine, hydrobromide, hydrate 4-Quinolinemethanol, 6-methoxy-.alpha.-5-vinyl-2-quinuclidinyl hydrobromide $$$$ NSC 13294 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 -5.5218 1.4220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 3.5355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 0.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0889 -0.2486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -5.1904 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 -2.6385 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 0.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 -0.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 0.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 -0.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 -1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -2.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 5.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 5.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 2.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2503 4.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -2.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -2.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 -3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -4.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 2 19 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END > 13294 > 5450-03-3 > 77778, 26665688 > C22H15Cl3N2O > 430 $$$$ NSC 13791 CML DOM 09012009462D 23 24 0 0 0 0 0 0 0 0999 V2000 -6.1409 -2.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6945 2.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 0.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 -0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 0.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 -1.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -1.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 0.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -2.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -3.1348 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -3.9421 -1.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 -4.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 0.3527 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1467 -0.3973 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8477 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.6027 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 6.5446 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 4.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 13 2 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M CHG 2 18 1 19 -1 M END > 13791 > 5430-41-1 > 78158, 26665326 > C12H11As2NO8 > 447 > ANTINEOPLASTIC-13791 $$$$ NSC 30625 CML DOM 09012009462D 32 33 0 0 0 0 0 0 0 0999 V2000 -5.3940 2.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7566 0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 -1.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -1.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 -3.8858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 -0.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 2.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8088 4.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 -2.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 -2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -3.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 2.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 3.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -0.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 -0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 -1.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 -0.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 2.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 1.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 2.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 2.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 6 0 0 0 3 22 1 0 0 0 0 3 29 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 12 5 1 1 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 11 7 1 1 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 M END > 30625 > 303-34-4 > 89767, 89852697 > C21H33NO7 > 411 > NCI-C01478 LASIOCARPINE Heliotridine ester with lasiocarpum & angelic acid WLN: T55 AN CUTJ D1OVXQXQ1 & 1 & Y1 & O1 FOVY1 & U2 2-Butenoic acid, 2-methyl-, 7-[[2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-1-oxobutoxy]methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, [1S-[1.alpha.(Z),7(2S*,3R*),7a.alpha.]]- Lasiocarpine $$$$ NSC 41148 CML DOM 09012009462D 30 32 0 0 0 0 0 0 0 0999 V2000 0.8661 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 2 5 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > 41148 > 6305-50-6 > 96088, 87335720 > C22H22O8 > 414 $$$$ NSC 42199 CML DOM 09012009462D 28 30 0 0 0 0 0 0 0 0999 V2000 -2.8201 -2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 -3.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 -3.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 5.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 5.1452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 3.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 4.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 6.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2825 -1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -2.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -1.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -1.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 -0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1614 -2.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 -3.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 1.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 2.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 42199 > 96846, 26664434 > C21H25NO.CH4O3S > 404 $$$$ NSC 53275 CML DOM 09012009462D 32 35 0 0 0 0 0 0 0 0999 V2000 3.6772 -4.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -1.1069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 1.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 0.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 2.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4795 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1804 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4795 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 5.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 4.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 6.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 7.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 5.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 6.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 -3.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 -4.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -6.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -5.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 -6.6268 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4612 -8.1040 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1312 -6.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -2.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 2.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 2 28 2 0 0 0 0 3 24 2 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M CHG 2 25 1 26 -1 M END > 53275 > 103869, 89854810 > C23H22N4O5 > 434 $$$$ NSC 57608 CML DOM 09012009462D 28 27 0 0 0 0 0 0 0 0999 V2000 -9.5553 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8543 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2563 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9572 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9572 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3591 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3591 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 -0.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5601 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 0.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 -0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 -1.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3943 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8813 1.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8715 -0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8357 1.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3227 2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 57608 > 106565, 26664970 > C20H36N2O6 > 401 $$$$ NSC 58904 CML DOM 09012009462D 33 35 0 0 0 0 0 0 0 0999 V2000 0.8426 -1.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 -3.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -0.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -0.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -4.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 1.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 1.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 0.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 -3.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -1.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 -1.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -3.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 -4.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -4.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 -3.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 -1.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 -0.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 0.6615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 1.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5698 1.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3198 0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5698 -0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 3.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 3.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 4.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 5.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 5.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 4.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > 58904 > 107413, 89855322 > C24H21N3O5 > 431 $$$$ NSC 65238 CML DOM 09012009462D 30 32 0 0 0 0 0 0 0 0999 V2000 0.3684 4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2297 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2297 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -5.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -3.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 -3.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 -2.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2297 2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -2.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 -1.8636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 14 24 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 65238 > 110720, 26665094 > C20H31N.C7H6O2 > 408 $$$$ NSC 70933 CML DOM 09012009462D 29 30 0 0 0 0 0 0 0 0999 V2000 -5.1962 -1.1934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 4.0566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 6.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 5.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 1.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 1.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 1.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 1.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 1.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -5.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 9 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 70933 > 5781-37-3 > 114103, 26665128 > C18H19ClN2.C4H4O4 > 415 > Cycliramine Maleate Cycliramine maleate Sch 2544 Prolergic 4-(p-Chloro-.alpha.-2-pyridylbenzylidene)-1-methylpiperidine maleate (1:1) Piperidine, 4-[p-chloro-.alpha.-(2-pyridyl)benzylidene]-1-methyl-, maleate Pyridine, 2-[(4-chlorophenyl)(1-methyl-4-piperidinylidene)methyl]-, (Z)-2-butenedioate (1:1) Piperidine, 4-(p-chloro-.alpha.-2-pyridylbenzylidene)-1-methyl-, maleate (1:1) $$$$ NSC 85433 CML DOM 09012009462D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.2513 -3.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 5.1267 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 0.6267 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 3.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 2.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 2.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 -4.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -3.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 -3.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 -2.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 -0.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -1.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 1.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 3.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 M END > 85433 > 3562-84-3 > 122758, 26664708 > C17H12Br2O3 > 424 > Benzbromarone L 2214 L-2214 Urinorm Desuric Exurate Hipurik Minuric MJ 10061 Normurat $$$$ NSC 89201 CML DOM 09012009462D 32 35 0 0 0 0 0 0 0 0999 V2000 -5.8714 -0.9348 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9517 -6.0174 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 -3.7880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 -2.9851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 0.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 2.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 0.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 4.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 3.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9758 3.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 4.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 2.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 2.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 2.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 1.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 -0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 -0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 -1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 -1.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 -1.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 -2.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4115 -3.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4845 -6.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4808 -5.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -2.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 -1.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 5.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 6.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 27 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 15 5 1 6 0 0 0 16 6 1 1 0 0 0 14 7 1 6 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 1 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 1 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 M END > 89201 > 2998-57-4 > 396503, 92763952 > C23H31Cl2NO3 > 440 > Estramustine Leo 275 RO 21-8837 ESTRAMUSTINE Estradiol 3-[bis(2-chloroethyl)carbamate] 17.beta.-Estradiol 3-[bis(2-chloroethyl)carbamate] Estra-1,3,5(10)-triene-3,17-diol, 3-[bis(2-chloroethyl)carbamate], (17.beta.)- Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate] Estradiol, 3-[bis(2-chloroethyl)carbamate] $$$$ NSC 89821 CML DOM 09012009462D 29 31 0 0 0 0 0 0 0 0999 V2000 -5.5497 0.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 1.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 -1.3556 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 3.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 2.9730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 0.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 2.8665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 3.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 -1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -3.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 -4.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9649 -3.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 2.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 -1.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -3.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -2.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 0.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 5.1679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 89821 > 2499-43-6 > 397034, 89854287 > C20H27ClN4O3 > 407 $$$$ NSC 105584 CML DOM 09012009462D 30 31 0 0 0 0 0 0 0 0999 V2000 -0.5376 1.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -0.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 -0.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 -1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 -2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3637 2.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7341 3.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 4.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -1.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -2.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4592 -0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 -2.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 -3.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 -3.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 -4.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 1.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 1.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 2.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 2.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 4.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 11 2 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > 105584 > 406098, 92764190 > C21H26O9 > 422 $$$$ NSC 107582 CML DOM 09012009462D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.0994 2.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 0.8876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 -2.1124 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 0.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 0.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 -0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 -2.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -1.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 -3.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 -2.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -3.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1113 -2.2963 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.7214 -3.6666 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.9929 -1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 3.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 2.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 3.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 1.8386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 3.8876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 4.4367 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 7 1 0 0 0 0 2 20 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M CHG 2 17 1 18 -1 M END > 107582 > 407344, 93577026 > C15H7BrF3N3O4 > 430 $$$$ NSC 107677 CML DOM 09012009462D 30 31 0 0 0 0 0 0 0 0999 V2000 -2.1333 2.3910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7313 3.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 3.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7313 2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -2.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 -4.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 -2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -4.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 -3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -0.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9006 -0.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 -2.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 -4.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 -2.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 3.3992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 3.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 4.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 107677 > 407402, 92764835 > C20H24N2.C4H4O4 > 409 > Dimethindene maleate Dimethindene Malenate Z 820 Triten Su 6518 Su-6518 Fenistil Fenistil-retard Forhistal maleate Forthistal maleate $$$$ NSC 109128 CML DOM 09012009462D 30 34 0 0 0 0 0 0 0 0999 V2000 0.6664 3.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7737 0.5888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 0.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 2.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -0.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 -0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 -0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 -0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 -2.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 -2.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 -2.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0727 1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0727 -0.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8288 -3.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1278 -2.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4269 -3.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1278 -0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 2.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 3.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 4.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 3.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > 109128 > 19459-60-0 > 408371, 92764464 > C25H37NO4 > 416 $$$$ NSC 123418 CML DOM 09012009462D 33 38 0 0 0 0 0 0 0 0999 V2000 -1.6632 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 0.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 0.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 -1.7900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 2.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 1.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 1.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 1.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 1.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 -0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 -1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -1.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 -2.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 -2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 0.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7541 0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 0.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 1.8740 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4052 1.5042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2360 2.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 19 1 0 0 0 0 4 17 1 0 0 0 0 4 23 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M CHG 2 31 1 32 -1 M END > 123418 > 416884, 93577495 > C22H23N3O7 > 441 $$$$ NSC 123527 CML DOM 09012009462D 30 34 0 0 0 0 0 0 0 0999 V2000 -0.6014 0.3252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 3.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 2.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0649 3.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 4.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 4.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9213 3.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 0.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -1.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -1.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3173 -3.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 -2.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -2.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 -2.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 -4.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -3.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -4.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 0.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 -1.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 1.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 21 2 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 123527 > 27486-83-5 > 416955, 93577500 > C26H21NO2S > 412 $$$$ NSC 127133 CML DOM 09012009462D 34 38 0 0 0 0 0 0 0 0999 V2000 -0.9934 5.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 5.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 7.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 5.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 5.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 5.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 5.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 3.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 3.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 2.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 2.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 3.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 2.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -1.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 -0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 -3.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 -3.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8905 -3.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8905 -5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 -5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 -1.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -6.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 -3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 0.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 -0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -1.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -6.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -7.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 -5.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 26 2 0 0 0 0 20 28 2 0 0 0 0 21 25 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > 127133 > 418987, 26666104 > C27H18N2O4 > 434 $$$$ NSC 128606 CML DOM 09012009462D 33 37 0 0 0 0 0 0 0 0999 V2000 -2.6375 6.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 4.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6375 5.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9365 4.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 5.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5346 4.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9365 3.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5346 3.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6375 2.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 3.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 2.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 2.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6375 0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -2.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -3.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -5.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -6.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 -4.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 0.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 -5.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 -1.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -2.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -3.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 -3.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4558 -4.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 -2.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 31 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > 128606 > 27021-99-4 > 419840, 99356024 > C27H17NO5 > 435 $$$$ NSC 136513 CML DOM 09012009462D 30 33 0 0 0 0 0 0 0 0999 V2000 -1.9492 2.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 5.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 3.7761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 5.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 3.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 4.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 3.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 2.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8314 5.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 2.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 -2.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 -4.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -5.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -6.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 -1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -1.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9184 -5.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6134 -6.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 1.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -0.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 -2.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8332 -0.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 27 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 M END > 136513 > 22600-28-8 > 424386, 26732567, 92764024 > C22H18O8 > 410 > DIBENZOYLFURAN DERIV Furan, 3-piperonyloyl-4-(3,4,5-trimethoxybenzoyl)- $$$$ NSC 143241 CML DOM 09012009462D 30 33 0 0 0 0 0 0 0 0999 V2000 2.6847 -1.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1095 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1095 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -4.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 -4.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 143241 > 7630-72-0 > 427921, 92763417 > C23H25NO6 > 411 > Dibenzo[de,g]quinoline-6-carboxylic acid, 4,5-dihydro- 1,2,9,10-tetramethoxy-, ethyl ester $$$$ NSC 164676 CML DOM 09012009462D 29 30 0 0 0 0 0 0 0 0999 V2000 2.1291 -2.4928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 -1.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 0.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 -3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -2.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -4.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -3.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 2.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 -6.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 -4.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -4.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9072 -4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 2.3989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 3.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 3.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2296 2.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7296 2.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 3.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2296 5.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 6.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 16 17 3 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 164676 > 439266, 99356401 > C20H25N3O4S > 404 $$$$ NSC 172255 CML DOM 09012009462D 26 27 0 0 0 0 0 0 0 0999 V2000 4.0237 0.3900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 -2.6101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 -1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 0.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 -1.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -2.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 4.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 4.1240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 2.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 3.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 5.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 1.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 -2.1688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 -3.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 172255 > 444038, 99358117 > C17H23Cl2NO.CH4O3S > 424 > RMI 81182 EF Clobamine mesylate $$$$ NSC 201631 CML DOM 09012009462D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.1745 -0.0278 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 0.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 -2.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 2.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7718 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 3.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3819 1.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 7.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 8.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2287 5.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 4.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6022 4.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6699 -0.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -3.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 -5.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -3.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 1.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 -4.3879 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7939 -5.1379 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3920 -5.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 27 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 24 25 3 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M CHG 2 29 1 30 -1 M END > 201631 > 450797, 26666155 > C21H16N4O5S > 436 $$$$ NSC 204232 CML DOM 09012009462D 30 32 0 0 0 0 0 0 0 0999 V2000 -6.7117 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7117 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1137 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1137 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 4.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 4.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 -0.2250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6806 -0.9750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2786 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 -4.7250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.7117 -5.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.1137 -5.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M CHG 4 25 1 26 -1 28 1 29 -1 M END > 204232 > 452664, 26666910 > C20H14N4O6 > 406 > N,N'-bis(3-Nitrophenyl)benzene-1,3-dicarboxamide $$$$ NSC 215718 CML DOM 09012009462D 24 26 0 0 0 0 0 0 0 0999 V2000 6.9851 3.0373 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 0.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9474 -0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8360 2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 2.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7764 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7764 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 -4.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 3.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 3.4208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 215718 > 128611, 26666870 > C18H13BrN2O2S > 401 $$$$ NSC 234348 CML DOM 09012009462D 29 31 0 0 0 0 0 0 0 0999 V2000 -7.0186 4.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 3.5787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 3.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 3.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2157 1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 0.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 -0.1058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -1.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 1.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 -0.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9572 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 -2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7072 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 -4.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9572 -4.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7073 -5.3019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1654 5.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6423 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5428 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 1.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -1.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 M END > 234348 > 54504-70-0 > 133614, 99360577 > C19H21ClN4O5 > 421 > ML 1024 Theofibrate 1-(Theophyllin-7-yl)ethyl-2-(2-(p-chlorophenoxy)-2-methylpropionate 2-(p-Chlorophenoxy)-2-methylpropionic acid 2-(7-theophyllinyl)ethyl ester Propionic acid, 2-(p-chlorophenoxy)-2-methyl-, 2-(7-theophyllinyl)ethyl ester Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester 1-(Theophyllin-7-yl)athyl-2-(2-(p-chlorphenoxy)-2-methylpropionat $$$$ NSC 280058 CML DOM 09012009462D 31 33 0 0 0 0 0 0 0 0999 V2000 -3.6609 2.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 1.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -1.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 1.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 2.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 -0.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -1.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -0.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 1.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2589 2.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 4.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 4.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 4.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 -2.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -1.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 -4.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -2.7806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 -3.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8666 -3.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 -4.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 29 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > 280058 > 142776, 26664894 > C22H22O9 > 430 $$$$ NSC 290311 CML DOM 09012009462D 31 34 0 0 0 0 0 0 0 0999 V2000 -7.9242 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4184 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2242 1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4245 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9919 0.6314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 -0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 -1.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 0.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 1.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9358 -0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.8765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -2.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 -3.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 -0.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -3.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -3.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8282 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 2.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 4.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 4.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 290311 > 61589-53-5 > 145108, 99360900 > C27H36N2O2 > 421 $$$$ NSC 295358 CML DOM 09012009462D 28 29 0 0 0 0 0 0 0 0999 V2000 -5.2429 -3.5189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6543 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3939 0.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7657 -3.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 -5.2566 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -1.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 -4.0398 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 1.4869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 3.7369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 2.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 3.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 5.2370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -0.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 3.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6205 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6205 1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5429 1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9525 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2825 2.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 0.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -0.7631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2186 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 -2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 7 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 295358 > 74179-81-0 > 146662, 99360946 > C16H18F6N6 > 408 $$$$ NSC 305798 CML DOM 09012009462D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.8286 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -0.7629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 -1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 1.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 1.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 0.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 -1.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 -1.8869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 -2.6378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5704 -1.8888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 2.1364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 0.8377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7177 1.8623 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 1 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 29 1 6 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > 305798 > 453896, 26665306 > C19H18F6N2O > 404 > (+/-)-2R, 3S-Piperidin-2-yl{2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl}methanol $$$$ NSC 309874 CML DOM 09012009462D 31 35 0 0 0 0 0 0 0 0999 V2000 -5.5871 -4.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 -4.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 -2.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 -1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 -1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 -2.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 1.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 -1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 -1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 -2.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 -4.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 -4.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 -2.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 -1.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 2.5073 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9084 0.1790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 5.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 3.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 2.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5156 3.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5156 5.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 5.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 -0.1621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 309874 > 454830, 26665311 > C26H23ClN2OS > 447 > 3-Chloro-N-(2-((2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)phenyl)benzo[b]thiophene-2-carboxamide $$$$ NSC 309892 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 4.9269 -1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 4.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2260 -2.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 -2.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 3.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2260 -3.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 -3.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -2.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 2.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7882 4.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 -4.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6315 2.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 -1.3277 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 -2.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -4.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -3.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -1.2835 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 5.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 0.7496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 3.8731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 0.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 6 28 1 0 0 0 0 7 14 2 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 19 1 0 0 0 0 14 25 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 20 21 2 0 0 0 0 26 27 3 0 0 0 0 M END > 309892 > 454848, 26667265 > C21H14ClN3O2S > 408 $$$$ NSC 321496 CML DOM 09012009462D 29 32 0 0 0 0 0 0 0 0999 V2000 -6.6225 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8976 1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8476 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3979 1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 2.8888 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1233 0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -3.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 -2.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 3.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 2.4517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 2.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 4.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -0.9643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 1.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 -2.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -4.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 -3.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 -1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 18 2 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END > 321496 > 457418, 26665230 > C25H31ClN2O > 411 $$$$ NSC 328087 CML DOM 09012009462D 29 32 0 0 0 0 0 0 0 0999 V2000 -5.9129 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9129 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6139 1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6139 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 2.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 -1.7845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 -3.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 -1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 -3.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 -5.5345 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 3.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -3.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 4.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 2.7155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 5.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 -1.0345 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 4.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 3.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 2.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 18 24 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 21 23 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 M END > 328087 > 458546, 121282889 > C21H17Cl2N3O2 > 414 $$$$ NSC 328403 CML DOM 09012009462D 32 34 0 0 0 0 0 0 0 0999 V2000 2.3647 1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 2.0629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 -3.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 2.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5194 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5194 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 -0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 -0.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 -1.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 -3.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 -3.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8184 2.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1175 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8184 -0.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1174 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -1.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5194 -2.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 4.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5194 4.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -5.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -5.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 0.1924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 0.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 2.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1065 -0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 1 1 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 3 16 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 12 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 13 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > 328403 > 2730-82-7 > 458640, 92763847 > C23H25NO7 > 427 > Acetamide, N-(4-formyl-5,6,7,9-tetrahydro-1,2,3,10- tetramethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)- $$$$ NSC 335506 CML DOM 09012009462D 29 30 0 0 0 0 0 0 0 0999 V2000 1.2618 -1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -1.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 -0.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 -1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -3.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 -3.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 -0.8412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 2.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 3.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 3.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3922 -3.1779 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 3.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 3.7603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6547 2.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1506 2.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 5.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 5.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 6.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > 335506 > 23256-09-9 > 460131, 26665223 > C18H21ClN2.C4H7NO3 > 418 > Closiramine aceturate 8-Chloro-11-[2-(dimethylamino)ethyl]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine compound with NSch 12169 Glycine, N-acetyl-, compd. with 8-chloro-6,11-dihydro-N,N-dimethyl-5H-benzo[5,6]cyclohepta[1,2-b]pyridine-11-ethanamine (1:1) $$$$ NSC 337832 CML DOM 09012009462D 30 30 0 0 0 0 0 0 0 0999 V2000 -3.7853 -3.8654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 -2.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 -5.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -5.1644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -2.5663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 -6.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 0.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 2.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 3.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 2.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 3.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 -5.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 -6.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -3.8654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 -2.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 5.2279 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2147 6.5269 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4647 5.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 4.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 4.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 2.6445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2588 2.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 2.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 1.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 18 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 M CHG 2 22 1 23 -1 M END > 337832 > 460456, 121283167 > C14H20N6O3.C2H6O3S > 430 $$$$ NSC 373600 CML DOM 09012009462D 27 28 0 0 0 0 0 0 0 0999 V2000 -5.2273 0.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -1.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -0.7190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3721 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 -1.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 -2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 4.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 4.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -2.5364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 1.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 -3.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 -1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 5.4006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 6.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 7.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 7.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -3.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -5.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -6.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > 373600 > 468830, 121283611 > C17H27N3O6S > 401 > Carbamic acid, 1-methylethyl-, (5-methyl-1H,3H-pyrrolo[1,2-c]thiazole-6,7-diyl)bis(methylene) ester, 2,2-dioxide Carbamic acid, (1-methylethyl)-, (5-methyl-1H,3H-pyrrolo[1,2-c]thiazole-6,7-diyl)bis(methylene) ester, S,S-dioxide $$$$ NSC 376254 CML DOM 09012009462D 33 36 0 0 0 0 0 0 0 0999 V2000 -1.9056 0.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 2.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 -0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 -4.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -2.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -1.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 3.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 -0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 0.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 -0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 -1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 -0.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -2.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -2.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 -3.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 -3.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8834 -0.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1783 -1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8670 -3.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1701 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9272 -3.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4603 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 4.8693 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 4.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 5.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 6.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 12 2 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 4 22 2 0 0 0 0 5 7 1 6 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 22 1 0 0 0 0 6 27 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 M END > 376254 > 469353, 92763799 > C21H21NO8S > 447 > Indeno[1,2-c]isoquinoline-5,11-dione, 6-methyl- 5-(methylsulfonyloxy)-5,6,6a,11a-tetrahydro- 2,3,8-trimethoxy-, cis- $$$$ NSC 378719 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -7.0533 -0.6443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7543 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7543 0.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 -0.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 3.8557 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 0.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 3.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 2.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 2.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 -1.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -2.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -1.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1706 -3.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 -2.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 -3.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 -4.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 -0.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9339 -6.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > 378719 > 469849, 26665016 > C20H15Cl2NO4 > 404 $$$$ NSC 379099 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -7.0544 -2.3618 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 -0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 -2.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 2.1382 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 -0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 1.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -2.5505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 1.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 -1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6912 -1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3013 0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4196 1.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 2.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0544 0.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0975 -2.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 4.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 25 2 0 0 0 0 15 16 2 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 M END > 379099 > 84989-99-1 > 469922, 26732707 > C20H13Cl2NO4 > 402 $$$$ NSC 8675 CML DOM 09012009462D 35 36 0 0 0 0 0 0 0 0999 V2000 0.0000 -6.4286 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 4.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 4.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.6786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -4.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -2.6786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -4.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -4.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3214 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2991 7.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 6.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 7.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 6.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 31 2 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 2 1 -1 31 1 M END > 8675 > 2390-59-2 > 539488, 92764754 > C31H42N3.Cl > 492 > C.I. 42600 Ethyl Violet Ethyl violet Basic Violet 4 Ethyl Violet AX Ethyl Violet GGA Shikiso Acid Brilliant Blue 6B Ethyl Violet (Biological Stain) Ethanaminium, N-[4-[bis[4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, chloride C.I. Basic Violet 4 $$$$ NSC 15910 CML DOM 09012009462D 22 23 0 0 0 0 0 0 0 0999 V2000 1.0629 2.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -0.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8342 1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8342 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 -0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 -0.8864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 -1.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -2.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 -2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -2.3864 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 -3.8864 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 -2.3864 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 3.4127 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 0.8146 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 2.8636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 15910 > 61719-87-7 > 79670, 89850676 > C10H6Cl6O5S > 451 $$$$ NSC 19803 CML DOM 09012009462D 33 36 0 0 0 0 0 0 0 0999 V2000 4.4091 2.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 2.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 4.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 1.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 1.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 1.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 2.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 4.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 1.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 2.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 1.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 -4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -3.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 -2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -0.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 2.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -0.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -3.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 5.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 0.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -3.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 4.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -0.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -3.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 1.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -6.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -6.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 28 1 0 0 0 0 2 5 2 0 0 0 0 3 8 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 22 1 0 0 0 0 6 11 2 0 0 0 0 7 22 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 11 23 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 21 2 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 27 1 0 0 0 0 M END > 19803 > 17912-87-7 > 82597, 26664387 > C21H20O12 > 464 > MYRICITRIN Myricitrine Myricitroside Rhamnoside,myricetin-3 Myricetol 3-rhamnoside Myricetin 3-rhamnoside Myricetin 3-O-rhamnoside Myricetin 3-O-L-rhamnoside Myricetin 3-O-.alpha.-L-rhamnoside Myricetin 3-O-.alpha.-L-rhamnopyranoside $$$$ NSC 36508 CML DOM 09012009462D 34 40 0 0 0 0 0 0 0 0999 V2000 -4.4659 -0.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 -3.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -4.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 -5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 -0.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 -1.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 -1.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 -3.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -1.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -1.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -0.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 3.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 3.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 3.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 4.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 5.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 3.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 5.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 6.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 -6.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -5.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 25 1 0 0 0 0 23 27 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 29 30 1 0 0 0 0 M END > 36508 > 93136, 99355657 > C26H30O8 > 471 > LIMONIN Limonin $$$$ NSC 37553 CML DOM 09012009462D 36 40 0 0 0 0 0 0 0 0999 V2000 -1.7320 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8253 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8253 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2272 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2272 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3612 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3612 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9593 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9593 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 30 1 0 0 0 0 1 32 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 2 34 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > 37553 > 6954-49-0 > 93885, 26665851 > C30H28N4O2 > 477 $$$$ NSC 37641 CML DOM 09012009462D 38 43 0 0 0 0 0 0 0 0999 V2000 -3.8388 -7.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 -3.4353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 -0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -1.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9622 3.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 3.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 3.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 1.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 -0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 -0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 -2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 -2.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 -3.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 -3.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1104 -5.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -3.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -4.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -6.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -4.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 -6.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7718 -1.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 -2.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1916 1.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 1.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 5.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 4.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 5.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 6.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 5.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 4.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 3.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 16 2 1 6 0 0 0 17 3 1 1 0 0 0 15 4 1 6 0 0 0 5 28 2 0 0 0 0 9 6 1 0 0 0 0 6 8 1 0 0 0 0 10 7 1 6 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 1 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 1 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 1 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 1 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 M END > 37641 > 3092-82-8 > 93957, 26664353 > C29H33FO6 > 497 > Tricinolone acetophenonide Pregn-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16,17-[(1-phenylethylidine)bis(oxy)]-, (11.beta.,16.alpha.)- Pregn-1,4-diene-3,20-dione, 9-fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-,cyclic 16,17-acetal with acetophenone $$$$ NSC 41400 CML DOM 09012009462D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.2646 -0.0464 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -1.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 2.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 2.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -2.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -2.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 -3.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 2.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 2.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 2.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 -0.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7598 0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7598 2.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0588 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 2.5517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9854 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 1.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 -4.5464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -5.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -4.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -6.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > 41400 > 96299, 26664437 > C24H24AsN3O4 > 493 > ANTINEOPLASTIC-41400 $$$$ NSC 55691 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 -4.8317 -6.7896 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8379 1.4930 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 -0.3107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 2.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 0.2947 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 2.6030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3040 3.5754 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 3.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 4.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 2.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 3.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 1.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5879 0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 -0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -2.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -2.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7814 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 -4.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6345 -4.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 25 2 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END > 55691 > 7713-86-2 > 105359, 26666801 > C18H11Br2N3S2 > 493 > Thiazole, 2,2'-iminobis[4-(4-bromophenyl)- $$$$ NSC 60339 CML DOM 09012009462D 37 41 0 0 0 0 0 0 0 0999 V2000 -7.7854 6.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9001 5.7668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1136 3.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 3.5251 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 -6.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5145 -4.8648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8264 -3.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5461 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8452 -3.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -3.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8452 -4.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -4.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 -5.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5461 -5.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 3.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 4.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4443 3.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4443 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7433 4.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5182 -5.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7682 -7.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3673 6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1173 4.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 1.2751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 3.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 -2.4749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 27 2 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 5 13 2 0 0 0 0 5 29 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 60339 > 70-09-7 > 108371, 26666792 > C26H23ClN6O2 > 487 > Wander HR 2198 NSC 60339 1,4-Benzenedicarboxamide, 2-chloro-N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]- Terephthalanilide, 2-chloro-4',4''-di-2-imidazolin-2-yl- $$$$ NSC 64876 CML DOM 09012009462D 33 36 0 0 0 0 0 0 0 0999 V2000 -2.7450 4.5848 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 3.8348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 2.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 0.0848 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -5.1652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -6.6652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 1.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 4.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 4.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 1.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 -4.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -5.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -2.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -6.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -7.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 6.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 4.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 -1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 -2.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -4.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 24 1 0 0 0 0 5 17 1 0 0 0 0 5 25 1 0 0 0 0 5 33 1 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > 64876 > 6958-72-1 > 110521, 89855483 > C25H32Cl2N2O4 > 495 $$$$ NSC 70931 CML DOM 09012009462D 34 38 0 0 0 0 0 0 0 0999 V2000 -6.9241 -0.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 -0.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 3.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 -0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 -0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 -1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 -1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6251 -1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6251 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 -3.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -3.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9241 -3.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3261 -5.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 -2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 2.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 -2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 4.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 2.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 4.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9096 4.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 6.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 7 2 1 1 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 30 1 1 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 6 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 1 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 1 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > 70931 > 114102, 92763934 > C29H38O4 > 451 > CELASTROL Celastrol 2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo- $$$$ NSC 73735 CML DOM 09012009462D 36 39 0 0 0 0 0 0 0 0999 V2000 1.5000 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 32 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M END > 73735 > 52962-95-5 > 115883, 26665141 > C28H24N2O6 > 485 > B 3845 Redoxal Benzoic acid, 2,2'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)diimino]bis- $$$$ NSC 80997 CML DOM 09012009462D 38 43 0 0 0 0 0 0 0 0999 V2000 -4.9932 2.7758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9932 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -0.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 0.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 -2.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -1.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 1.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -2.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 1.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 2.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 3.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 -2.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -2.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2067 0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0499 -1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2634 -1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6338 -1.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7906 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5770 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 2.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 -3.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 0.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 2.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8107 -0.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 -2.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 13 3 1 6 0 0 0 14 4 1 1 0 0 0 12 5 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 37 1 6 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 1 0 0 0 8 11 1 0 0 0 0 8 38 1 6 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 1 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 1 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 32 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > 80997 > 14000-43-2 > 120201, 26664659 > C30H36N2O3 > 473 > 2,3-(4',3'-Pyrazolo)pregna-4,6-dien-20-one, 11.beta.,17-dihydroxy-6,16.alpha.-dimethyl-2'-phenyl- Ketone, 1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydro-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenylcyclopenta[7,8]phenanthro[2,3-c]pyrazol-1-yl methyl $$$$ NSC 103520 CML DOM 09012009462D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.2089 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -6.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1834 4.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5079 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 3 25 2 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 103520 > 18814-03-4 > 405420, 26666444 > C17H14Br2N6 > 462 $$$$ NSC 107522 CML DOM 09012009462D 33 34 0 0 0 0 0 0 0 0999 V2000 -1.8756 5.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 1.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -4.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 -4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 -5.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -5.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 -7.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -7.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 -7.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 -2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 9.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 10.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 10.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 8.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 7.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 6.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 5.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 3.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 2.7301 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 0.2888 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 3.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -0.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 -7.8090 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2486 -7.0590 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9496 -9.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M CHG 2 31 1 32 -1 M END > 107522 > 407301, 92764326 > C21H20Cl2N2O8 > 499 $$$$ NSC 116339 CML DOM 09012009462D 33 38 0 0 0 0 0 0 0 0999 V2000 -6.4953 -3.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 2.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 3.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 2.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -0.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 4.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 1.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 -0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -3.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 -3.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8851 1.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7943 -1.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4953 -0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -4.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 2.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 27 28 1 0 0 0 0 M END > 116339 > 5059-58-5 > 412222, 93577188 > C26H34O7 > 459 $$$$ NSC 146771 CML DOM 09012009462D 36 40 0 0 0 0 0 0 0 0999 V2000 -8.1912 4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1912 3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8921 2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5931 3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5931 4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8922 5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2941 2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2941 5.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4902 2.4792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.7893 3.2292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.4902 0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2941 0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -3.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 -1.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6963 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2944 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2944 -2.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9954 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6963 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3973 -4.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 36 1 0 0 0 0 27 28 2 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 M CHG 2 11 1 12 -1 M END > 146771 > 50440-30-7 > 429567, 26664726 > C27H20N6O3 > 476 > 4-(6-nitroquinolin-4-ylamino)-N-(4-(pyridin-4-yl-amino)phenyl)benzamide $$$$ NSC 166375 CML DOM 09012009462D 30 30 0 0 0 0 0 0 0 0999 V2000 -2.8485 -2.2363 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -3.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -4.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -3.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 -4.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -5.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -5.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 -1.8110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 -1.8110 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 -3.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 -0.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 -1.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7457 0.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 3.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 2.2637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 3.7637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 4.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 6.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 4.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 6.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 166375 > 57981-56-3 > 440292, 99357961 > C15H25ClN2O.C6H13NO3S > 464 $$$$ NSC 168184 CML DOM 09012009462D 24 24 0 0 0 0 0 0 0 0999 V2000 -2.7173 -1.2811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 -3.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 -1.2811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 -0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 -0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7779 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7779 -0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 -2.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7173 -2.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 3.4432 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0298 4.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 2.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 -3.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 0.9689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -4.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -2.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0769 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 -0.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 20 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 23 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 23 24 1 0 0 0 0 M END > 168184 > 50866-24-5 > 26664881 > C12H18N6.2C2H6O3S > 467 $$$$ NSC 196515 CML DOM 09012009462D 38 37 0 0 0 0 0 0 0 0999 V2000 -0.0038 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 2.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -1.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 -0.1809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 2.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0038 2.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 -2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 -1.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 1.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 2.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 3.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 3.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 4.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 5.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 6.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 6.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0551 7.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 8.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5469 7.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 7.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 -8.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 -8.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 -10.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 -10.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 -7.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 -6.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3587 -8.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 -7.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 2 1 1 0 0 0 2 5 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 9 6 1 1 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 6 0 0 0 13 15 1 0 0 0 0 14 18 1 6 0 0 0 15 16 1 6 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 M END > 196515 > 38562-01-5 > 450260, 99358452 > C20H34O5.C4H11NO3 > 476 > 583E U-14 U 14583 Ensaprost Dinolytic Zinoprost Prostalmon F PGF2.alpha. THAM Dinoprost tromethamine Prostaglandin F2.alpha. THAM $$$$ NSC 211490 CML DOM 09012009462D 35 39 0 0 0 0 0 0 0 0999 V2000 -2.2640 0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 -3.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -3.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 5.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 5.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 5.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 3.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8621 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -1.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -1.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -3.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -3.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 -3.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8621 -3.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 7.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 8.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 5.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 5.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5302 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8293 -1.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5302 -3.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8293 -3.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 25 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 M END > 211490 > 127026, 26664769 > C28H24O7 > 472 $$$$ NSC 281816 CML DOM 09012009462D 34 36 0 0 0 0 0 0 0 0999 V2000 -2.3504 3.7110 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 0.6685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 -0.8315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -2.9707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 -4.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -4.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 -2.7466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5189 1.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9709 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 -0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 5.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 3.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 5.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 2.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 4.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 3.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 5.2610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 6.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -5.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 -5.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 -6.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -5.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 -5.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 -6.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > 281816 > 143449, 26664759 > C20H24N2S2.C4H4O4 > 473 > Piperazine, 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methyl-, (+)-, (Z)-2-butenedioate (1:1) (.+-.)-Metitepine maleate, 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methyl-, (.+-.)-, (Z)-2-butenedioate (1:1) $$$$ NSC 292253 CML DOM 09012009462D 32 36 0 0 0 0 0 0 0 0999 V2000 -2.5121 0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 2.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 -0.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 -0.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 3.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 2.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 -0.9099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 4.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 4.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 -2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 -3.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 -2.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 -1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 0.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6337 -3.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 -3.9274 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 -5.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 -2.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 -3.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 3 15 2 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 M END > 292253 > 56748-60-8 > 145673, 99360915 > C21H21NO5.CH4O3S > 464 $$$$ NSC 317003 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 -5.1192 -0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1192 -1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -0.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 1.8041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 -2.6959 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -0.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -2.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 -0.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 4.8041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4182 0.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 1.8041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -4.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 2.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 4.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 4.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 6.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -4.7450 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 317003 > 80568-29-2 > 574038, 92763842 > C18H20N2O2S.HI > 456 > 9H-Thioxanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]-7-hydroxy-4-methyl-,monohydriodide 9H-Thioxanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]-7-hydroxy-4-methyl-, monohydriodide $$$$ NSC 319990 CML DOM 09012009462D 33 37 0 0 0 0 0 0 0 0999 V2000 -8.3698 -4.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3698 -5.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0708 -3.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0708 -6.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 -4.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 -5.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 -3.8883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 -6.3154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -5.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -2.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -3.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -2.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 -1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 2.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 3.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 3.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 5.3618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 4.1482 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 6.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 5.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 7.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 6.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 7.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 8.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -5.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -3.8028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 1.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 2.6924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 18 33 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 319990 > 456959, 26667322 > C23H18N6O2S2 > 475 $$$$ NSC 322661 CML DOM 09012009462D 30 31 0 0 0 0 0 0 0 0999 V2000 -3.2550 0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 -1.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 -1.5293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 1.4707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 -3.0293 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -1.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 -2.8283 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -0.2302 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 -2.2793 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 2.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 3.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 3.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 3.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 5.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 5.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 5.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 2.9707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -4.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -5.5538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 -6.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 -6.8528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 -4.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 2.9707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 M END > 322661 > 457627, 26665280 > C16H15Cl2F3N2O.CH4O3S > 475 > (6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl)-(piperidin-2-yl)methanol, methane sulfonic acid $$$$ NSC 335979 CML DOM 09012009462D 34 36 0 0 0 0 0 0 0 0999 V2000 -2.1505 2.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 2.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 4.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 1.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 -0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -1.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 0.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -2.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 -3.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 -2.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -4.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0023 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -4.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 -5.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 5.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 4.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 2.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 2.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 4.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 5.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 4.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 -3.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 1.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 -2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 -2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -1.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 1.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 0.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > 335979 > 53262-00-3 > 460196, 121283142 > C25H29N3O5 > 452 $$$$ NSC 342459 CML DOM 09012009462D 34 37 0 0 0 0 0 0 0 0999 V2000 -7.4544 -0.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2044 0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7044 0.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9544 1.6673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0727 2.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0727 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 2.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 3.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 2.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 3.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 0.6184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 1.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -1.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3682 1.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 -0.4076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0382 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2987 -2.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1873 0.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5968 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7082 -2.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8573 -1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2044 -2.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7044 -2.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4544 1.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5362 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1496 -3.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 -2.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 M END > 342459 > 67056-19-3 > 461713, 99359831 > C25H32N4O5 > 469 $$$$ NSC 343256 CML DOM 09012009462D 36 38 0 0 0 0 0 0 0 0999 V2000 1.6759 -7.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -4.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -5.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -5.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 -3.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -3.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -2.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0524 -3.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 -1.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9689 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4689 0.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7193 2.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 3.3790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 4.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 3.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -7.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 -6.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 -3.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 1.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 4.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 5.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 7.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 7.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 5.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 4.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 28 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END > 343256 > 77642-19-4 > 461879, 121283285 > C29H35NO5 > 478 > STUBOMYCIN Stubomycin HITACHIMYCIN $$$$ NSC 371178 CML DOM 09012009462D 38 41 0 0 0 0 0 0 0 0999 V2000 -6.2185 -2.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -2.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -3.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 1.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 -1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -2.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5179 -2.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 -0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 -1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8297 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7957 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7994 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2666 -0.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7301 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7264 1.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2592 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 2.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2284 3.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 4.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 3.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 -2.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 -0.8765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8503 -0.5296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2769 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3916 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3443 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 0.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7532 2.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2386 2.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 M END > 371178 > 87447-30-1 > 467877, 121283582 > C29H33N5O3 > 500 $$$$ NSC 379696 CML DOM 09012009462D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.4563 1.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 2.5697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 3.1798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4367 1.1993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 0.1426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 -0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -1.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -5.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 -2.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 -3.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -5.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -3.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -0.1253 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 -5.0813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -0.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 -1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 0.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 -3.1795 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -0.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 5.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 6.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 6.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 5.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 4.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1652 -1.3845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 -2.5980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -5.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 2 22 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 29 30 1 0 0 0 0 M END > 379696 > 470172, 121283671 > C19H16Cl2N4O4S2 > 499 $$$$ NSC 31762 CML DOM 09012009462D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6064 0.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 2.4979 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3446 -2.0021 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 2.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 2.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -2.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3446 0.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 17 2 0 0 0 0 2 21 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 M END > 31762 > 90544, 26664467 > C19H17I2NO > 529 $$$$ NSC 45384 CML DOM 09012009462D 38 41 0 0 0 0 0 0 0 0999 V2000 0.7178 -2.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 1.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 4.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2130 1.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 3.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 4.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9140 3.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9140 1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 -2.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7773 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 -3.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7773 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0764 1.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0764 3.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0764 -1.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3754 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 -2.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -3.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 -4.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 -5.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -5.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 -4.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 1.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 5.5066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2130 4.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2130 5.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 1 15 1 0 0 0 0 2 16 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 36 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 31 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 M END > 45384 > 3398-48-9 > 99124, 26732565 > C26H24N4O8 > 521 > NSC-54384 NSC-45384 Methyl streptonigrin Streptonigrin methyl ester STREPTONIGRIN, METHYL ESTER Picolinic acid, 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl-, methyl ester Picolinic acid, 5-amino-6-(6-amino-5,8-dihydro-7-methoxy-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl-, methyl ester WLN: T66 BV EV GNJ CO1 DZ H- BT6NJ CZ DR BQ CO1 DO1& E1 FVO1 2-Pyridinecarboxylic acid, 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl-, methyl ester Picolinic acid, 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl-, methyl ester $$$$ NSC 80731 CML DOM 09012009462D 35 38 0 0 0 0 0 0 0 0999 V2000 5.1219 7.9714 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 1.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 -7.7786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -4.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 -5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 -5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 -7.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 -7.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -7.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 -3.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2704 -2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 -0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2704 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 3.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 3.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 4.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 4.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 3.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 5.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 6.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 4.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 5.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 6.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 5.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 6.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 4.2214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 -4.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -7.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 -4.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > 80731 > 120069, 26666822 > C26H20Cl2N4O3 > 507 $$$$ NSC 80735 CML DOM 09012009462D 39 42 0 0 0 0 0 0 0 0999 V2000 -4.8297 1.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 -4.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 -5.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 -5.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 -6.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 -6.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 -7.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 2.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 2.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 3.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 3.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 4.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 4.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 3.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 6.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 6.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 4.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 6.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 3.8462 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8616 2.3462 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1607 4.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 6.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 6.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 6.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 4.5962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 -4.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 -5.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 -6.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 -4.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -7.4038 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2636 -6.6538 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9645 -8.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 M CHG 4 26 1 27 -1 37 1 38 -1 M END > 80735 > 120073, 26666712 > C26H20N6O7 > 528 $$$$ NSC 91529 CML DOM 09012009462D 37 39 0 0 0 0 0 0 0 0999 V2000 2.6161 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 -1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -3.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 -4.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 -2.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 -3.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 3.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 3.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 1.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1611 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9111 -0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 -0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1611 0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4111 -0.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9111 1.9007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 -3.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 -3.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -1.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 -0.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 1.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 -0.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 4.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 5.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 5.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 3.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 2.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 3.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 1.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 -3.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -5.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 6 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 M END > 91529 > 1182-34-9 > 397968, 26666815 > C25H24O12 > 516 > CYN Cynarin Plemocil Cinarcaf Cinarine Cynarine Listrocol Nivellipid 1,4-Dicaffeylquinic acid 3,4-Dihydrocinnamic acid, 1-carboxy-4,5-dihydroxy-1,3-cyclohexylene ester $$$$ NSC 133071 CML DOM 09012009462D 34 35 0 0 0 0 0 0 0 0999 V2000 -3.2604 0.0942 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -6.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 1.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 -4.4058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 -6.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 -0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 -2.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 -5.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -5.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 -7.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 -4.4058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 -8.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 2.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 3.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 4.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -5.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -3.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 3.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 4.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 6.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8329 6.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1319 6.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1319 4.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8329 3.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0349 4.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7359 4.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0349 2.6187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5349 2.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 2.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0349 1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 M END > 133071 > 422283, 26664596 > C20H24ClN5O2.C2H6O3S > 512 > Ethanesulfonic acid, compd. with 4,6-diamino-1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-1,2-dihydro-2,2-dimethyl-s-triazine (1:1) Ethanesulfonic acid, compd. with 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine (1:1) $$$$ NSC 139105 CML DOM 09012009462D 36 37 0 0 0 0 0 0 0 0999 V2000 -3.4382 0.0362 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -6.7138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 1.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 -4.4638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 -6.7138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 4.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 6.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 3.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 4.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 6.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 -2.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -2.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 -2.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 -5.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -5.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 -7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 -4.4638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 -8.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -3.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 -5.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -2.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 0.3107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0342 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 1.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 8.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 6.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 4.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 19 2 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 2 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END > 139105 > 41191-04-2 > 425770, 99356239 > C21H25ClN6O2.C2H6O3S > 539 > TZT BAF TRIAZINATE Triazinate NSC 139105 Baker's Antifol soluble Ethanesulfonic acid, compd. with .alpha.-[2-chloro-4-(4,6-diamino-2,2-dimethyl-s-triazin-1(2H)-yl)-phenoxy]-N,N-dimethyl-m-toluamide Ethanesulfonic acid, compd. with 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide (1:1) $$$$ NSC 202386 CML DOM 09012009462D 39 43 0 0 0 0 0 0 0 0999 V2000 -4.1636 5.7885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4249 -1.7115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7617 5.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0607 5.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4627 5.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4626 3.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0607 3.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7617 2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1636 2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 5.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 3.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9297 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 -1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9297 -3.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 1.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 -1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8268 -1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8268 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1258 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1258 -3.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4249 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3598 2.7885 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.6588 3.5384 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.3598 1.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1636 1.2885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 -3.2115 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2665 -3.9615 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8646 -3.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 -1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 -3.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -0.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5277 -3.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 5 1 0 0 0 0 2 26 2 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 9 11 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 4 29 1 30 -1 33 1 34 -1 M END > 202386 > 53221-75-3 > 451329, 26666154 > C27H19N7O5 > 521 $$$$ NSC 345647 CML DOM 09012009462D 40 45 0 0 0 0 0 0 0 0999 V2000 -4.1569 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1569 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1569 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1569 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4559 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4559 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 31 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 8 2 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 20 2 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 39 1 0 0 0 0 28 30 1 0 0 0 0 28 40 1 0 0 0 0 29 38 1 0 0 0 0 30 37 1 0 0 0 0 M END > 345647 > 462348, 26665193 > C30H26O10 > 547 > CHAETOCHROMIN Chaetochromin [9,9'-Bi-4H-naphtho[2,3-b]pyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl- [9,9'-bi-4H-Naphtho[2,3-b]pyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl- $$$$ NSC 354844 CML DOM 09012009462D 37 41 0 0 0 0 0 0 0 0999 V2000 -5.0908 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 -1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 -0.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 2.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 3.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 2.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 2.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 3.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3898 -1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -3.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 -3.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 -3.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 -1.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 -1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -5.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3015 -3.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 -3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3015 -0.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6889 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 2.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 3.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 5.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 5.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 5.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 37 1 0 0 0 0 19 32 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 M END > 354844 > 464322, 92763868 > C28H28O9 > 509 > ALBACARCIN V ALBACARCIN V Albacarcin V VIRENOMYCIN V 6H-Benzo[d]naphtho[1,2-b]pyran-6-one,4-(6-deoxy-3-C-methyl-.beta.-D-gulopyranosyl-8-ethenyl-1-hydroxy-10,12-dimethoxy- 6H-Benzo[d]naphtho[1,2-b]pyran-6-one, 4-(6-deoxy-3-C-methyl-.beta.-D-gulopyranosyl)-8-ethenyl-1-hydroxy-10,12-dimethoxy- $$$$ NSC 654260 CML DOM 09012009462D 34 35 0 0 0 0 0 0 0 0999 V2000 0.6495 -4.5662 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 3.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 2.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -0.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -0.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8456 -1.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4437 -1.5662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7428 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7428 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4437 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.6838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0418 1.4338 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -3.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4438 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 1.4338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.4338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 -0.8162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4438 0.6838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7428 -1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 M END > 654260 > 506267, 92764780 > C22H21BrN6O4.ClH > 550 > L-alanylaminophenylbenzoylurea $$$$ NSC 679525 CML DOM 09012009462D 38 42 0 0 0 0 0 0 0 0999 V2000 1.3910 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 -1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 -1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 -3.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -2.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 -0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -2.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -4.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 0.6882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 1.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8921 0.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 -0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 0.6882 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -0.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 2.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5227 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2727 0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5227 1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7727 0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 3.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 3.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 4.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 4.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1421 -0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8921 -2.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3921 -2.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1421 -0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3921 0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8921 0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 M END > 679525 > 106674-03-7 > 518105, 92764355 > C27H20N2O8S > 533 > Benzyl 7-(Methoxycarbonyl)-3,4,5,6-tetrahydro-4,5-dioxo- 6-((4-methylphenyl)sulfonyl)benzo[1,2-b:4,3-b']dipyrrole-1-carboxylate $$$$ NSC 727038 CML DOM 09012009462D 43 48 0 0 0 0 0 0 0 0999 V2000 -5.9591 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9591 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 -3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 -0.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -0.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 -0.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 -0.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4332 1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4332 3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 3.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4332 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4332 -1.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2581 -0.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5572 0.2223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 0.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 2.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -4.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 -4.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6959 -4.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 5.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 5.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2581 -3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 3.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 0.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1026 0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1063 1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3563 2.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 36 2 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 6 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 38 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 1 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 6 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 1 0 0 0 13 14 1 0 0 0 0 13 37 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 1 0 0 0 18 22 1 0 0 0 0 18 27 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 25 26 3 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 M END > 727038 > 48427116, 92764524 > C34H43N3O3 > 542 > CDDO-Im Oleana-1,9(11)-dien-28-oic acid imidazolide, 2-cyano-3,12-dioxo- $$$$ NSC 143491 CML DOM 09012009462D 40 43 0 0 0 0 0 0 0 0999 V2000 -3.4987 -1.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 4.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 -4.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -1.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 1.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 1.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 1.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7977 1.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0968 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3958 1.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7977 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3958 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0968 -0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 -4.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -4.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 -1.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 -2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0968 -1.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3958 -2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -4.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -1.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 4.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 -3.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -1.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 3.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 3.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 1.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 4.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 4.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -6.3419 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 10 2 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 19 4 1 6 0 0 0 4 27 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 16 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 37 1 6 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 20 31 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 35 36 1 0 0 0 0 35 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > 143491 > 34610-60-1 > 301203, 92763377 > C27H30N2O10.ClH > 579 > Daunomycin 3-oxime hydrochloride Daunorubicin oxime hydrochloride Daunomycin, 3-oxime, monohydrochloride, sesquihydrate 5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-[1-(hydroxyimino)ethyl]-1-methoxy-, monohydrochloride, (8S-cis)- Daunomycin, 3-oxime, monohydrochloride $$$$ NSC 177365 CML DOM 09012009462D 36 38 0 0 0 0 0 0 0 0999 V2000 -3.6779 -3.6298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 3.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 3.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 3.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2759 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5750 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 -2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 -2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5750 -2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -3.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2759 -3.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 4.7943 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 3.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 0.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 3.1202 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 1.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 4.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 2.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 3.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 2.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -3.6298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8173 -2.8798 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5183 -5.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 0.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 0.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 0.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 -1.3798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M CHG 2 30 1 31 -1 M END > 177365 > 63345-17-5 > 92764116 > C23H23N7O4S.2ClH > 566 > 1-Propanesulfonamide, 3-[(aminoiminomethyl)amino]-N-[4-[(3-nitro-9-acridinyl)amino]phenyl]-, dihydrochloride $$$$ NSC 268251 CML DOM 09012009462D 41 43 0 0 0 0 0 0 0 0999 V2000 -2.5656 -6.6585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 -4.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 -8.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 -2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 -3.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 -1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -3.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 -5.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -6.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -8.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 -8.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 2.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 4.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 5.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 6.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 7.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 9.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 9.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 9.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 7.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 6.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 5.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 4.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 2.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2287 0.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 -4.4085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 -2.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 0.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 2.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -1.4085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 -8.6220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -7.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 -6.1950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 -2.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 12 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 35 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 40 1 0 0 0 0 11 38 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 34 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 29 35 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 M END > 268251 > 67642-36-8 > 301229, 92763435 > C29H49N7O5 > 576 > 4,6-DIDEOXY-4-[[[(14-METHYL-1-OXOPENTADECYL)AMINO]ACETYL]AMINO]-N-1H-PURIN-6-YL-.BETA.-L-GLUCOPYRANOSYLAMINE .beta.-L-Glucopyranosylamine, 4,6-dideoxy-4-[[[(14-methyl-1-oxopentadecyl)amino]acetyl]amino]-N-1H-purin-6-yl- $$$$ NSC 330500 CML DOM 09012009462D 40 41 0 0 0 0 0 0 0 0999 V2000 4.5324 1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 3.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -2.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2115 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 2.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -3.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 2.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 0.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 3.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 1.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 -3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0353 -3.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 -0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2246 -0.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 2.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 -2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 3.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 4.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9179 -2.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 -0.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -0.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9058 -2.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 -4.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -0.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 3.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 1.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 4.1339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0623 0.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 -0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1314 0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 -4.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 -5.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 13 1 0 0 0 0 6 19 2 0 0 0 0 7 14 1 0 0 0 0 7 20 2 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 35 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 M END > 330500 > 73341-73-8 > 574816, 92763339 > C30H44N2O8 > 561 > MACBECIN II Macbecin II MACBECIN II Geldanamycin, 18,21-didehydro-6,17-didemethoxy-18,21-dideoxo-18,21-dihydroxy-15-methoxy-6-methyl-11-O-methyl- Geldanamycin, 18,21-didehydro-6,17-didemethoxy-18,21-dideoxo-18,21-dihydroxy-15-methoxy-6-methyl-11-o-methyl-, (6S,15R)- 2-Azabicyclo[16.3.1]docosane, geldanamycin deriv. Geldanamycin, 18,21-didehydro-6,17-didemethoxy-18,21-dideoxo-18,21-dihydroxy-15-methoxy-6-methyl-11-O-methyl-, (6S,15R)- $$$$ NSC 122819 CML DOM 09012009462D 49 56 0 0 0 0 0 0 0 0999 V2000 -7.6364 -0.1710 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8402 11.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4137 13.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 1.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3346 3.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 5.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5833 6.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 10.1609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 6.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 9.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 7.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 14.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 14.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 12.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 11.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 13.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 11.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9383 10.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 10.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 9.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0402 11.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5320 12.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 7.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3117 9.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4136 10.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7016 7.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8035 9.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8402 12.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 4.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5633 2.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4020 4.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7445 5.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3595 2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5832 1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1363 -0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 15.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8870 15.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 4.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8984 4.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 15.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 12.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 11.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 1 41 1 0 0 0 0 2 28 1 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 38 1 0 0 0 0 3 49 1 6 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 6 34 1 0 0 0 0 7 33 1 0 0 0 0 8 33 1 0 0 0 0 8 37 1 0 0 0 0 30 9 1 6 0 0 0 9 37 1 0 0 0 0 22 10 1 6 0 0 0 26 11 1 1 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 19 1 1 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 27 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 24 25 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 31 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 44 1 0 0 0 0 36 37 1 0 0 0 0 36 45 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 42 43 1 0 0 0 0 47 48 1 0 0 0 0 M END > 122819 > 29767-20-2 > 416461, 26732588 > C32H32O13S > 657 > Teniposide Vumon Vee M-26 VM 26 4'-Demethylepipodophyllotoxin thenylidene glucoside 4-Demethylepipodophyllotoxin-.beta.-D-thenylideneglucoside Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-(2-thienylmethylene)-.beta.-D-glucopyranosyl]oxy]-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.beta.)]- Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-(2-thienylmethylene)-.beta.-D-glucopyranosyl]oxy]-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.beta.)]- PTG EPT $$$$ NSC 227186 CML DOM 09012009462D 49 53 0 0 0 0 0 0 0 0999 V2000 -2.2573 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 2.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 2.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 2.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4534 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4535 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 -1.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5639 -2.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7130 -1.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7525 -0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0515 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8244 -3.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4866 -5.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9638 -5.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1726 -4.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7824 -4.6246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8291 -7.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7525 2.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 -0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 4.4447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 2.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 2.1947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 -0.0553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 -1.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4341 -1.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4341 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -1.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 -2.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0321 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6302 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 33 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 44 1 0 0 0 0 41 42 2 0 0 0 0 41 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 M END > 227186 > 39868-96-7 > 131861, 26664947 > C35H37ClN2O11 > 697 > RP 18631 18 631 R.P. Clorobiocin CHLOROBIOCIN Chlorobiocin $$$$ NSC 19990 CML DOM 09012009462D 56 59 0 0 0 0 0 0 0 0999 V2000 -5.5153 -4.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 -4.7203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 -6.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 -8.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 -2.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3915 -4.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 6.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 7.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 2.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 -2.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 4.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1652 5.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 6.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 6.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 6.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -4.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 5.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 4.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 -5.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 -5.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4311 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8706 3.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 -6.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 -5.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2795 1.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 -7.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 -7.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -2.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7853 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 -2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3421 5.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 6.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2550 3.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 7.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 10.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 8.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 8.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 9.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 8.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6764 -3.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 8.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 7.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 6.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 5.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -8.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 -7.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 3.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -6.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -7.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -9.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -7.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 -7.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 2 3 1 0 0 0 0 4 28 2 0 0 0 0 5 10 1 0 0 0 0 5 34 1 0 0 0 0 6 19 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 41 1 0 0 0 0 8 14 1 0 0 0 0 8 43 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 37 1 0 0 0 0 24 28 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 29 49 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 44 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 M END > 19990 > 23344-17-4 > 82709, 26664290 > C40H51NO14 > 770 > STREPTOVARICIN C Streptovaricin C Dalacin C (Antibiotic 101a-3) Streptovaricin complex, fraction c Streptovaricinoic acid, methyl ester 6,9:23,24a-Dimethano-24aH-m-dioxino[4,5,6-st][4]benzazacycloheneicosine-7,11,26(10H,16H)-trione, 17,18,19,20,21,22,23,24-octahydro-5,17,19,21,25-hexahydroxy-24-(2-hydroxypropenyl)-23-methoxy-4,8,12,16,18,22,24-heptamethyl-, 24-acetate $$$$ NSC 1614 CML DOM 09012009462D 37 40 0 0 0 0 0 0 0 0999 V2000 -3.0218 -0.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -5.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -2.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 0.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 -2.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 4.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 4.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 4.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 2.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 1.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -0.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 0.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2585 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 -2.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 -4.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 -2.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -3.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 -5.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -3.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9869 -5.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 -6.7633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -6.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 -5.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -1.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 3.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 2.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 5.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 6.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 7.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 8.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 8.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 22 2 1 6 0 0 0 16 3 1 6 0 0 0 17 4 1 1 0 0 0 5 21 2 0 0 0 0 6 7 1 1 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 33 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 1 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 6 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 1 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 1614 > 5399-41-7 > 68387, 26664284 > C27H42O5 > 447 > 3.BETA.-HYDROXY-7,11-DIOXO-4,4,14-TRIMETHYL-5.ALPHA.-CHOLAN-24-OIC ACID $$$$ NSC 13051 CML DOM 09012009462D 29 32 0 0 0 0 0 0 0 0999 V2000 -6.8154 -3.8315 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -3.8315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 3.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 4.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 3.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -3.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -3.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -3.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 -3.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 -3.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -3.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 5.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 6.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 6.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 0.6685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 4.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -0.8315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 18 2 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 7 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 28 29 1 0 0 0 0 M END > 13051 > 5427-55-4 > 77606, 26664517 > C24H23ClN2O2 > 407 $$$$ NSC 59620 CML DOM 09012009462D 36 40 0 0 0 0 0 0 0 0999 V2000 -0.3340 -4.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 -1.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 3.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 0.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 -0.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 5.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 1.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 1.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 5.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 4.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 3.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 3.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 2.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 2.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 0.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 -0.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 -1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 -1.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 -2.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -1.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -3.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 -4.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -3.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -4.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 -5.3662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6711 -5.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5225 -6.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3148 -3.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 -0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 3.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8631 5.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26 1 1 6 0 0 0 20 2 1 6 0 0 0 3 16 2 0 0 0 0 21 4 1 1 0 0 0 19 5 1 6 0 0 0 6 10 2 0 0 0 0 13 7 1 6 0 0 0 14 8 1 6 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 1 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 34 1 1 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > 59620 > 107756, 26665001 > C26H36O4 > 413 > 16.beta.,17.beta.-(1',2'-Cyclohex-4'-eno)-5.alpha.-androstane-3',12-dione, 3.beta.-hydroxy-5'-methyl-, acetate (4a,6a,9-trimethyl-6,7-dioxo-2,3,4,4b,5,6b,10,10a,11,11a,11b,12,13,13a- tetradecahydro-1H-indeno[2,1-a]phenanthren-2-yl) acetate $$$$ NSC 107701 CML DOM 09012009462D 30 33 0 0 0 0 0 0 0 0999 V2000 -2.1218 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 -3.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6724 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6724 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0189 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0189 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 28 1 0 0 0 0 2 21 2 0 0 0 0 3 13 2 0 0 0 0 4 21 1 0 0 0 0 4 29 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 20 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END > 107701 > 20029-36-1 > 407424, 92764339 > C24H21N3O2S > 416 $$$$ NSC 156516 CML DOM 09012009462D 30 34 0 0 0 0 0 0 0 0999 V2000 -2.1650 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 20 2 0 0 0 0 3 29 2 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 25 2 0 0 0 0 18 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 M END > 156516 > 13676-91-0 > 434274, 26664750 > C26H16O2S2 > 425 > 1,8-Di(phenylthio)anthraquinone Anthraquinone, 1,8-bis(phenylthio)- 1,8-Bis(phenylthio)-9,10-anthracenedione 9,10-Anthracenedione, 1,8-bis(phenylthio)- $$$$ NSC 11667 CML DOM 09012009462D 26 29 0 0 0 0 0 0 0 0999 V2000 -4.8727 -6.3572 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 -1.1072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 -1.1072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 7.1428 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 1.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 2.7668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -3.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 -4.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 -4.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 -5.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 -5.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -6.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -1.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 2.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 3.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 3.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 4.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 4.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 5.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -3.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 1.1428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 15 2 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 3 13 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 11667 > 76553, 26664423 > C18H14Br2N6 > 474 $$$$ NSC 159242 CML DOM 09012009462D 34 36 0 0 0 0 0 0 0 0999 V2000 -0.5840 1.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -4.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -1.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7801 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -2.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7801 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0792 2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 -1.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 3.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 2.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -4.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -4.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -6.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 4.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 5.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 5.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -7.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -6.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 34 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 19 1 0 0 0 0 12 19 2 0 0 0 0 13 16 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 M END > 159242 > 436225, 99357849 > C28H30O6 > 463 $$$$ NSC 277184 CML DOM 09012009462D 31 32 0 0 0 0 0 0 0 0999 V2000 -2.3136 2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 2.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 0.9377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4155 1.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -3.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -0.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -2.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -4.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -3.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 -5.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 -5.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 -4.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 -0.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5554 3.8608 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8054 5.1598 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0554 3.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8827 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5396 -3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -2.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 5.0598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 4.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 6.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 5.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 3.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 22 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 23 24 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 M CHG 2 18 1 19 -1 M END > 277184 > 55078-51-8 > 142201, 99360807 > C18H20N4O4.H2O4S > 454 > 1H-Inden-1-one, 6-[2-(dimethylamino)ethoxy]-2,3-dihydro-2-[(1-methyl-5-nitro-1H-imidazol-2-yl)methylene]-, sulfate (1:1) $$$$ NSC 310325 CML DOM 09012009462D 32 36 0 0 0 0 0 0 0 0999 V2000 0.7066 5.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 5.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 0.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8773 4.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 3.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2306 -2.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -2.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -3.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -3.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 -1.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6253 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 -2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 -1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9371 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8224 -2.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 2.9671 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933 1.2037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -0.3061 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -4.1719 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4852 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -0.8736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 1.3436 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9487 -3.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 29 1 0 0 0 0 4 9 1 0 0 0 0 4 32 2 0 0 0 0 5 29 1 0 0 0 0 5 28 1 0 0 0 0 5 24 2 0 0 0 0 6 24 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 28 1 0 0 0 0 9 12 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 16 27 1 0 0 0 0 17 25 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 26 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 M END > 310325 > 455130, 26665314 > C25H22Cl2N2OS2 > 502 $$$$ NSC 30663 CML DOM 09012009462D 30 34 0 0 0 0 0 0 0 0999 V2000 -1.5551 -0.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -3.3064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -0.3064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 1.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 3.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 4.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 3.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 1.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4522 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 -1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4522 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 -3.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -3.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 -2.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 -1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 1.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 4.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 3 21 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END > 30663 > 89797, 26664307 > C26H32N2O2 > 405 $$$$ NSC 158413 CML DOM 09012009462D 28 31 0 0 0 0 0 0 0 0999 V2000 -5.2890 1.0714 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -2.6786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 1.8214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1033 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1033 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 4.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 -2.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 -2.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -3.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4024 -1.1786 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6524 -2.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 0.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7014 -1.9286 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 3 15 2 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 M END > 158413 > 31242-01-0 > 435695, 26664855 > C21H13ClFNO2S2 > 430 $$$$ NSC 222365 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 -2.3275 -5.4063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 -5.4063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 0.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -4.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 -4.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -5.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 2.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 2.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 4.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 4.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 5.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 -0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -0.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 2.0937 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 3.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 5.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 4.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 4 21 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 222365 > 23617-57-4 > 130559, 26664948 > C16H17AsCl2O5 > 435 > ANTINEOPLASTIC-222365 $$$$ NSC 341196 CML DOM 09012009462D 30 33 0 0 0 0 0 0 0 0999 V2000 -7.5991 3.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3000 4.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3000 3.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3000 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8000 0.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -3.3543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -3.3543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 1.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 1.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2490 2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 3.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 1.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 -0.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -3.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -0.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 0.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 29 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 M END > 341196 > 461490, 26667271 > C22H26N4O4 > 410 $$$$ NSC 19970 CML DOM 09012009462D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.8236 -0.7369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -2.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 0.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 2.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 -0.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 3.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2502 1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5492 1.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8482 1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2501 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8482 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5492 -1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 -0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 2.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9069 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 -1.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1473 -1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4463 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -3.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 -3.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 -4.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 -4.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 -2.6935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 -2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 0.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 2.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2825 0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7244 1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9196 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 16 3 1 1 0 0 0 19 4 1 6 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 21 6 1 6 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 1 0 0 0 24 25 1 0 0 0 0 24 28 1 1 0 0 0 25 32 1 6 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M END > 19970 > 82694, 89851485 > C27H34N2O7 > 499 $$$$ NSC 3391 CML DOM 09012009462D 40 45 0 0 0 0 0 0 0 0999 V2000 1.5758 2.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 2.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 1.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 2.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7392 3.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 1.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0083 1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0386 0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -1.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -2.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9401 -0.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -1.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 1.6857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 -3.5649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 -1.0786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 3.5065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3360 1.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3360 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5836 0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0789 0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0789 -2.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3265 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5836 -2.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3360 -3.5649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8218 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 -2.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 0.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -2.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9437 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 3 26 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 22 1 0 0 0 0 8 13 1 0 0 0 0 9 26 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 24 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 40 2 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 18 23 2 0 0 0 0 18 20 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 21 39 1 0 0 0 0 22 38 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 3391 > 5327-71-9 > 69890, 26664550 > C23H26N2O4.C7H13NO3 > 554 $$$$ NSC 380802 CML DOM 09012009462D 27 30 0 0 0 0 0 0 0 0999 V2000 -4.6188 -1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -3.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 -1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 -3.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 0.6944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 -1.5556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -0.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 0.6944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 0.6944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -5.3056 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6188 -6.0556 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0207 -6.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 24 1 25 -1 M END > 380802 > 470477, 121283679 > C19H17N5O3 > 363 $$$$ NSC 645033 CML DOM 09012009462D 25 28 0 0 0 0 0 0 0 0999 V2000 0.4998 -0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 -1.8560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 -3.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.6060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 3.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 2.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 5.0638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 -0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 -0.8344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 1.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 -1.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 -1.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3819 -1.8560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 -3.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -3.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1967 2.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 645033 > 502297, 26665157 > C18H15Cl2N5 > 372 > Pyrimidine, 2-[1,5-bis(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]- 1,4,5,6-tetrahydro- $$$$ NSC 121868 CML DOM 09012009462D 32 39 0 0 0 0 0 0 0 0999 V2000 -0.9098 -2.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -0.1052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 4.4799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 -0.4061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -1.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 1.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 2.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 4.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 3.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 3.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 1.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 1.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 2.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1603 3.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -3.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 -5.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 -6.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 -6.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 -5.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 -3.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 -2.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 32 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 121868 > 25998-70-3 > 415751, 26664579 > C28H26N2O2 > 423 $$$$ NSC 163910 CML DOM 09012009462D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.9485 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 6.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5466 5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2476 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 6.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2476 5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9486 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -6.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2476 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9485 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -6.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5467 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2476 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M CHG 8 20 1 21 -1 23 1 24 -1 27 1 28 -1 30 1 31 -1 M END > 163910 > 6731-01-7 > 438557, 26666265 > C18H11N5O9 > 441 $$$$ NSC 166259 CML DOM 09012009462D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.9988 -0.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -2.2969 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 3.7031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 3.7031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 4.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5969 3.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5969 2.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 2.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 -0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 2.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 -0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 -3.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 -2.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 -4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 -3.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 -5.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 -4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9964 0.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 2.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -1.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9964 -1.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -3.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 -0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5969 -0.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 4.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 1 30 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 32 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 31 2 0 0 0 0 M END > 166259 > 26664879 > C19H17ClN2OS.1/2C4H6O4 > 416 $$$$ NSC 168027 CML DOM 09012009462D 30 32 0 0 0 0 0 0 0 0999 V2000 -3.1319 -0.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 3.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0582 -3.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 -2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 -1.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 -2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 -0.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1246 -0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7329 -1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 4.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 4.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 6.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 5.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 2.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 2.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 2.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 -3.5095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 -1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3872 -1.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -4.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 -5.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 168027 > 441404, 99358001 > C21H28O9 > 424 $$$$ NSC 203912 CML DOM 09012009462D 24 25 0 0 0 0 0 0 0 0999 V2000 2.0027 2.2188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 5.2188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 2.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 5.2188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 -4.5312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -2.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -2.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -3.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -3.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -4.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 2.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 5.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 -1.5312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 -4.5312 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6008 -3.7812 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3017 -6.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > 203912 > 452348, 26666911 > C14H8Cl4N2O4 > 410 $$$$ NSC 311153 CML DOM 09012009462D 33 36 0 0 0 0 0 0 0 0999 V2000 -4.2849 2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 -0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 0.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -1.8895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 -3.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 -1.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -1.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 -1.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 0.0741 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4398 3.0741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 4.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 3.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 5.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 4.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 -3.5947 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8950 3.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 -3.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 2.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 -5.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 -5.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8119 -5.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 25 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M CHG 2 18 1 25 -1 M END > 311153 > 81531-60-4 > 573696, 92764817 > C24H28N3O.C2H3O2 > 434 > 9-Hydroxy-2-(2-piperidinylethyl)ellipticinium acetate 6H-Pyrido[4,3-b]carbazolium, 9-hydroxy-5,11-dimethyl-2-[2-(1-piperidinyl)ethyl]-, acetate $$$$ NSC 638432 CML DOM 09012009462D 29 32 0 0 0 0 0 0 0 0999 V2000 -4.6292 1.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 1.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 2.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 2.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 3.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9842 5.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 3.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 2.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 1.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 1.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 2.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 -0.1767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 1.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0516 -0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0516 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 -2.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 -1.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -3.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 -3.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1373 -2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 -5.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7945 -4.7442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 638432 > 499282, 92764797 > C24H22N2O2.ClH > 407 > Benzo[g][2]benzopyrano[4,3-b]indol-5-one, 5,13-dihydro-13-[3-(dimethylamino)propyl]-, monohydrochloride $$$$ NSC 5907 CML DOM 09012009462D 30 32 0 0 0 0 0 0 0 0999 V2000 -1.3156 5.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 4.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 4.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 4.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 3.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 3.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 3.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 -1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 -1.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 2.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 5.3714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 -4.3786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -3.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -3.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 3.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 0.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 -4.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 -1.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 21 2 0 0 0 0 2 5 1 0 0 0 0 3 21 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 14 17 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 23 24 2 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 27 28 2 0 0 0 0 M END > 5907 > 6281-85-2 > 26664514 > C22H18N2O2.2C2H4O2 > 463 $$$$ NSC 67436 CML DOM 09012009462D 37 41 0 0 0 0 0 0 0 0999 V2000 -0.7859 8.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 9.3226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6396 9.3226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 0.1909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8241 -8.8008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3494 -5.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 -6.6989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 -5.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 -5.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 -6.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -6.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 -7.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 -7.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 -0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 -2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 6.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 3.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 4.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 6.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 6.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 8.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 -7.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 -9.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 10.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 10.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 2.4410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 2.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 -2.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 -4.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 27 2 0 0 0 0 3 31 1 0 0 0 0 4 19 1 0 0 0 0 5 13 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 67436 > 21696-20-8 > 112101, 26666786 > C26H23ClN6O2 > 487 $$$$ NSC 96021 CML DOM 09012009462D 34 39 0 0 0 0 0 0 0 0999 V2000 3.1095 3.9924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 0.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 3.3823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 4.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 3.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2204 2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 1.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 1.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 2.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 -0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 -1.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 -1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2944 -0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5935 -1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -3.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 -3.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5935 -3.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2944 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8925 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1916 -3.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4906 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1916 -1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 2.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 3.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2771 4.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > 96021 > 6159-99-5 > 400710, 26664588 > C29H45NO3 > 456 > Acetylsolasodine Solasod-5-en-3.beta.-ol, acetate (ester) Spirosol-5-en-3-ol, acetate (ester), (3.beta.,22.alpha.,25R)- Solasodine, acetate (ester) $$$$ NSC 146557 CML DOM 09012009462D 30 33 0 0 0 0 0 0 0 0999 V2000 0.8876 -2.1717 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 -2.1717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -2.0318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 0.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 6.3428 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 3.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3008 1.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 2.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 3.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 4.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 2.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 4.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 -0.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1381 3.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -5.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -4.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -6.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -3.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 -5.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 -4.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 -3.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 -4.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7274 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 3.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 26 2 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 26 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 27 28 2 0 0 0 0 M END > 146557 > 429489, 26664825 > C24H18BrFN2OS > 481 $$$$ NSC 308835 CML DOM 09012009462D 36 41 0 0 0 0 0 0 0 0999 V2000 -3.7500 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -0.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9849 0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8666 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9849 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -0.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5582 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5582 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5582 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9848 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8665 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9848 0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6682 3.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6682 -2.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 3.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 -2.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 31 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 32 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 34 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 33 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 308835 > 78045-48-4 > 454635, 26665271 > C30H32N2O4 > 485 > 8-[4-[4-(7,9-dioxo-8-azaspiro[4.4]nonan-8-yl)-3-methylphenyl]- 2-methylphenyl]-8-azaspiro[4.4]nonane-7,9-dione $$$$ NSC 260594 CML DOM 09012009462D 38 42 0 0 0 0 0 0 0 0999 V2000 -7.8968 0.5329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 -1.7171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 3.5329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5888 1.2829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1958 -1.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1958 -3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8968 -0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8968 -3.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5977 -1.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5977 -3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2987 -0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2987 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5977 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 -0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 -0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 -1.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 2.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 3.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 2.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2898 3.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9907 2.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5888 2.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9907 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2898 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8968 -5.4671 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.1958 -6.2171 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.5977 -6.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1958 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 2.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 0.5329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8879 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 34 1 0 0 0 0 2 11 2 0 0 0 0 2 17 1 0 0 0 0 3 27 2 0 0 0 0 3 24 1 0 0 0 0 4 28 1 0 0 0 0 4 30 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 26 28 2 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M CHG 2 31 1 32 -1 M END > 260594 > 138948, 26664781 > C29H24N6O3 > 505 > Benzamide, 4-[(1-methyl-6-nitro-4(1H)-quinolinylidene)amino]-N-[4-[(1-methyl-4(1H)-pyridinylidene)amino]phenyl]- Benzamide, 4-[(1-methyl-6-nitro-4(1H)-quinolinylidene)amino]-N-[4-[(1-methyl-4(1H)-pyridinylidene]amino]phenyl]- $$$$