NSC 757 CML DOM 04181610392D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.2428 -2.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -3.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 3.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 2.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 2.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 0.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 1.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 1.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 -0.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0657 -2.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 -2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -2.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 0.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 2.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 1.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -3.8778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -4.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -4.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -6.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 4.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 5.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 3.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 3.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 17 2 1 1 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 6 2 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 21 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 12 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 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 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 23 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 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 757 > 64-86-8 > 67636 > C22H25NO6 > 399 > Colcin NSC 757 Condylon Colsaloid Colchisol COLCHICINE Colchineos COLCHICINE 7.alpha.H-Colchicine component of ColBenemid $$$$ NSC 12097 CML DOM 04181610392D 16 18 0 0 0 0 0 0 0 0999 V2000 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 12097 > 635-78-9 > 76883 > C12H7NO3 > 213 > RESORUFIN Resorufin Resorufine 7-Hydroxyphenoxazin-3-one 3H-Phenoxazin-3-one, 7-hydroxy- 3H-Phenoxazin-3-one, 7-hydroxy- $$$$ NSC 31048 CML DOM 04181610392D 43 47 0 0 0 0 0 0 0 0999 V2000 10.6668 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 7.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 9.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 7.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 10.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 9.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 11.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 12.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4742 13.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 13.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 14.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 11.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 11.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 8.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 13.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8837 13.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 12.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 15.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 6.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 4.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 14.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 8.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 14.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 14.5245 0.0000 C 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 42 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 32 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 30 1 0 0 0 0 6 11 1 0 0 0 0 7 30 1 0 0 0 0 7 12 2 0 0 0 0 8 29 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 28 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 31 2 0 0 0 0 16 41 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 27 1 0 0 0 0 22 26 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 35 1 0 0 0 0 32 43 1 0 0 0 0 37 40 1 0 0 0 0 M END > 31048 > 13241-33-3 > 90105 > C28H34O15 > 611 > NEOHESPERIDIN Hesperetin 7-neohesperidoside 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- Neohesperidin $$$$ NSC 56464 CML DOM 04181610392D 49 55 0 0 0 0 0 0 0 0999 V2000 6.8206 -4.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2022 -5.5681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -1.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6082 -0.3578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1436 2.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9446 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3308 0.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1946 -1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1946 -1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 -1.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5706 -3.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0706 -3.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8206 -4.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 -2.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3206 -4.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0706 -5.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9446 -2.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7878 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5706 -5.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9409 -3.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -5.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 -3.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 -3.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8206 -6.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0706 -1.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3696 -0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8696 -7.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8696 -9.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5706 -7.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9025 -5.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5906 -6.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1946 -3.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6946 -3.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4446 -5.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4446 -2.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2265 1.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 2.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5740 4.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 2.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6946 -1.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1946 1.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 17 2 1 1 0 0 0 11 3 1 6 0 0 0 12 4 1 1 0 0 0 7 5 1 1 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 38 1 6 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 1 0 0 0 9 16 1 0 0 0 0 9 47 1 6 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 13 22 1 1 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 1 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 1 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 1 0 0 0 19 22 1 1 0 0 0 19 20 1 0 0 0 0 20 32 1 6 0 0 0 21 23 1 0 0 0 0 21 31 1 6 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 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 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 41 46 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 48 49 1 0 0 0 0 M END > 56464 > 105839 > C34H47NO11 > 646 > ACONITINE Aconitine $$$$ NSC 87511 CML DOM 04181610392D 28 31 0 0 0 0 0 0 0 0999 V2000 -10.1383 2.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0345 -5.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6368 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6368 -4.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 -1.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 -0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 -1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 -1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4641 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -3.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4641 -3.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 -4.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9442 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0992 -1.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4400 -0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7501 -3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0908 -1.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2459 -3.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0992 -4.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2850 0.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7808 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8967 -4.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2934 0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8569 1.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 -6.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 -4.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 21 2 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 26 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 2 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 22 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 20 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 87511 > 549-06-4 > 124187 > C19H14O9 > 386 > STICTIC ACID Stictic acid Isophthalaldehydic acid, 2-[(3-carboxy-.alpha.2,.alpha.2,4,6-tetrahydroxy-2,5-xylyl)oxy]-4-methoxy-6-methyl-, .gamma.-lactone, .epsilon.-lactone $$$$ NSC 133100 CML DOM 04181610392D 51 53 0 0 0 0 0 0 0 0999 V2000 -14.6357 9.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1377 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2475 10.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1219 11.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6875 12.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3802 5.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 12.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6843 7.7944 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -5.4409 3.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7399 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1888 2.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 6.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 7.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 9.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6888 2.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 10.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3803 12.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4367 3.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4974 5.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2474 6.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2474 7.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4368 16.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7359 15.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1378 15.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8217 16.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7400 13.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7359 13.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1378 13.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1889 14.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4368 13.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6889 14.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4975 12.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6874 4.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4916 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9436 1.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2510 0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0569 -0.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7524 0.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9930 1.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3499 2.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7986 10.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0349 16.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4368 17.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1659 1.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8847 15.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 4.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7288 17.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4410 13.0881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 11.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 2.7809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8846 1.3455 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 15 1 0 0 0 0 2 18 1 0 0 0 0 2 35 1 6 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 41 1 6 0 0 0 4 27 1 0 0 0 0 5 32 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 46 1 6 0 0 0 7 17 2 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 1 0 0 0 11 15 1 0 0 0 0 11 39 1 1 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 51 1 1 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 6 0 0 0 19 20 1 0 0 0 0 19 33 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 43 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 31 45 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 1 8 1 M END > 133100 > 15105-92-7 > 558026 > C37H47NO12.Na > 721 > Rifocin Rifamycin RIFAMYCIN SV Rifamycin SV Rifamycin sodium salt Monosodium rifamycin SV 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate, monosodium salt Rifamycin, monosodium salt 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv. 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate, monosodium salt $$$$ NSC 226080 CML DOM 04181610392D 65 68 0 0 0 0 0 0 0 0999 V2000 7.7177 6.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7177 5.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 4.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3158 5.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3158 6.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 7.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 7.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 4.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 5.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6148 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6148 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9139 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3158 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7999 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3086 0.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9255 4.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2378 5.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0614 5.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7194 5.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1718 5.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6576 6.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6562 5.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0594 4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2259 7.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0313 6.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3159 4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2662 5.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3670 3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1634 1.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0127 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5188 -0.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0398 -2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6020 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5130 -2.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8619 -4.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2997 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3887 -3.5540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0431 -4.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7720 -5.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9723 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9021 -7.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1329 -7.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6029 -8.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5532 -9.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0335 -9.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9230 -8.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8321 -6.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4220 -8.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8976 -7.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2808 -7.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3461 -6.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5186 -5.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9718 -3.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7218 -2.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5327 -1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6679 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5211 -5.5826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0072 -8.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1268 0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5445 4.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3249 -9.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7838 -9.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7380 6.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2358 6.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1227 -8.6775 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 1 6 0 0 0 2 3 1 0 0 0 0 2 8 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 1 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 6 0 0 0 12 14 1 0 0 0 0 12 15 1 6 0 0 0 14 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 6 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 1 0 0 0 23 26 1 0 0 0 0 23 63 1 1 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 6 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 32 30 1 1 0 0 0 32 33 1 0 0 0 0 32 37 1 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 36 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 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 42 57 1 1 0 0 0 43 44 1 0 0 0 0 43 65 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 61 1 1 0 0 0 50 51 2 0 0 0 0 50 58 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 59 1 6 0 0 0 61 62 1 0 0 0 0 63 64 1 0 0 0 0 M END > 226080 > 53123-88-9 > 131458 > C51H79NO13 > 914 > Sirolimus Rapamune Rapamycin (-)-Rapamycin Antibiotic AY 22989 SIIA 9268A AY 22989 Wy 090217 23,27-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine- 1,5,11,28,29(4H,6H,31H)-pentone, 9,10,12,13,14,21,22,23,24, 25,26,27,32,33,34,34a-hexadecahydro-9,27-dihydroxy- 3-[2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethyl]- 10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-, [3S-[3R*[S* (1R*,3S*,4S*)],6S*,7E,9S*,10S*,12S*,14R*,15E,17E,19E,21R*, 23R*,26S*,27S*,34aR*]]- Rapamycin $$$$ NSC 302289 CML DOM 04181610392D 17 19 0 0 0 0 0 0 0 0999 V2000 -5.8573 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4554 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7544 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7544 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4554 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -1.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4554 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 -5.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 13 1 0 0 0 0 3 7 1 0 0 0 0 3 14 2 0 0 0 0 4 13 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 M END > 302289 > 80367-94-8 > 148417 > C15H20O2 > 232 > BOHLMANN K2631 $$$$ NSC 349438 CML DOM 04181610392D 12 12 0 0 0 0 0 0 0 0999 V2000 -8.9609 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1744 -0.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7109 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2109 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7474 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3208 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0089 1.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 -0.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 -1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 -3.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 349438 > 55659-41-1 > 463063 > C9H12O3 > 168 > 4-IPOMEANOL 4-IPOMEANOL 4-Ipomeanol 1-Pentanone, 1-(3-furanyl)-4-hydroxy- $$$$ NSC 637086 CML DOM 04181610392D 20 21 0 0 0 0 0 0 0 0999 V2000 4.2721 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1939 -0.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6574 1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0756 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1939 -2.8140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 637086 > 498489 > C13H18N4O3 > 278 > Pentoxifyllin 3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione $$$$ NSC 3716 CML DOM 04181610392D 8 7 0 0 0 0 0 0 0 0999 V2000 -2.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 M END > 3716 > 123-76-2 > 70155 > C5H8O3 > 116 > LEVA Usaf cz-1 Levulic acid Laevulinic acid 4-Oxovaleric acid 4-Ketovaleric acid Acetopropionic acid 4-Oxopentanoic acid Valeric acid, 4-oxo- 3-Acetylpropionic acid $$$$ NSC 7533 CML DOM 04181610392D 69 77 0 0 0 0 0 0 0 0999 V2000 -15.8031 -10.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9130 -8.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 -19.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 -16.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -16.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -13.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -10.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -10.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 -7.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9912 -9.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3765 -10.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4948 -11.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3765 -12.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8031 -12.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9130 -14.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4864 -14.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1874 -13.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8883 -14.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7947 -15.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8883 -16.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4864 -16.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9130 -16.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1874 -16.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5893 -16.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2903 -16.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9912 -16.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9912 -18.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5893 -18.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1874 -18.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2903 -19.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8884 -19.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -16.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -16.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -18.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -19.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 -18.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -12.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -11.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 -12.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 -13.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -14.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 -9.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 -7.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -7.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -7.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -9.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2902 -10.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5893 -9.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5893 -7.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2902 -7.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9912 -7.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6432 -17.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6432 -13.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1874 -12.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5893 -15.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -14.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -19.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -11.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -11.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -5.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -4.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -5.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -3.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 -10.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2903 -5.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8883 -7.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8883 -10.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2902 -11.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5893 -12.3924 0.0000 O 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 11 2 0 0 0 0 3 27 1 0 0 0 0 3 36 1 0 0 0 0 4 32 1 0 0 0 0 4 36 1 0 0 0 0 5 33 1 0 0 0 0 5 41 1 0 0 0 0 6 37 1 0 0 0 0 6 41 1 0 0 0 0 7 38 1 0 0 0 0 7 46 1 0 0 0 0 8 42 1 0 0 0 0 8 46 1 0 0 0 0 9 43 1 0 0 0 0 9 51 1 0 0 0 0 10 47 1 0 0 0 0 10 51 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 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 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 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 58 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 42 64 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 60 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 47 68 1 0 0 0 0 48 49 1 0 0 0 0 48 67 1 0 0 0 0 49 50 1 0 0 0 0 49 66 1 0 0 0 0 50 51 1 0 0 0 0 50 65 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 68 69 1 0 0 0 0 M END > 7533 > 17575-22-3 > 73378 > C49H76O20 > 985 > Celanid Allocor Ceglunat Celanide Isolanid Cetosanol Isolanide Lanimerck Cedilanid Ceglunate $$$$ NSC 9699 CML DOM 04181610392D 20 23 0 0 0 0 0 0 0 0999 V2000 0.5068 -2.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -3.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -5.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -5.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -6.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 -6.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -6.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 -7.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1888 -7.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -7.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 -8.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7253 -9.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -8.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -9.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 -1.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 -10.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 M END > 9699 > 53-16-7 > 75078 > C18H22O2 > 270 > Estrone OVEX Unden Estron Estrol Kolpon Menagen Folipex Femidyn Oestrin $$$$ NSC 15624 CML DOM 04181610392D 32 36 0 0 0 0 0 0 0 0999 V2000 -9.5958 0.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0594 -1.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -2.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5958 2.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2059 4.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6977 4.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4775 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5794 3.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9693 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0712 3.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6813 4.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 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 17 3 1 6 0 0 0 20 4 1 6 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 22 6 1 6 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 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 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 16 26 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 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 23 32 1 6 0 0 0 24 25 2 0 0 0 0 24 30 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 15624 > 482-96-2 > 79426, 99355650 > C22H26N2O4 > 382 > Pubescine Reserpinin Raubasinin Reserpinine RESERPININE Raubasinine Oxayohimban-16-carboxylic acid, 16,17-didehydro-11-methoxy-19-methyl-, methyl ester, (19.alpha.,20.alpha.)- Reserpinine (C22 alkaloid) Reserpinine $$$$ NSC 22939 CML DOM 04181610392D 16 16 0 0 0 0 0 0 0 0999 V2000 7.5197 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -2.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 5 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 6 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 22939 > 84950, 99355663 > C12H20N2O2 > 224 > ASPERGILLIC ACID $$$$ NSC 31754 CML DOM 04181610392D 19 21 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 15 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > 31754 > 602-64-2 > 543593 > C14H8O5 > 256 > C.I. 58200 Antragallol Anthragallol ANTHRAGALLOL Alizarine Brown R Antracromo Brown D Alizarine Brown HD Anthracene Brown G Anthracene Brown N Anthracene Brown S $$$$ NSC 36407 CML DOM 04181610392D 34 38 0 0 0 0 0 0 0 0999 V2000 -1.8644 -1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 1.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 -0.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 3.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 4.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 -0.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 4.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 2.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 3.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 3.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 4.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 2.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 2.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 0.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 -3.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 -3.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -4.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 -5.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 -4.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 -5.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 3.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3094 -4.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 -3.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 4.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -7.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -7.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 -6.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 -6.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 17 3 1 1 0 0 0 10 4 1 1 0 0 0 9 5 1 6 0 0 0 19 6 1 6 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 14 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 12 13 1 0 0 0 0 13 15 2 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 20 1 0 0 0 0 19 21 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 24 26 1 0 0 0 0 24 33 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 28 29 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 M END > 36407 > 477-47-4 > 93086 > C22H22O8 > 414 > PICROPODOPHYLLIN WLN: T E5 C665 FVO NO PO OHTT&&J DR CO1 DO1 EO1& JQ Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.alpha.,8a.alpha.,9.alpha.)]- Picropodophyllin $$$$ NSC 46709 CML DOM 04181610392D 9 8 0 0 0 0 0 0 0 0999 V2000 -2.0262 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 1.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 -0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 0.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 -1.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 1.6909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 M END > 46709 > 61-90-5 > 100081 > C6H13NO2 > 131 > Leu LEUCINE,(L) L(+)-Leucine (S)-(+)-Leucine Norvaline, 4-methyl- 2-Amino-4-methylvaleric acid .alpha.-Aminoisocaproic acid 2-Amino-4-methylpentanoic acid Valeric acid, 2-amino-4-methyl- Pentanoic acid, 2-amino-4-methyl- $$$$ NSC 62786 CML DOM 04181610392D 14 14 0 0 0 0 0 0 0 0999 V2000 -5.3971 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 62786 > 51-43-4 > 109785 > C9H13NO3 > 183 > IOP Adrin Adrine Bosmin Suprel Vasoton Epifrin Mytrate Adrenal Corisol $$$$ NSC 76627 CML DOM 04181610392D 67 71 0 0 0 0 0 0 0 0999 V2000 -11.4175 8.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9144 8.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5801 6.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9280 6.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0054 4.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4688 6.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5540 7.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7117 2.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4002 2.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5660 4.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0629 6.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7205 5.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7106 4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3478 2.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6920 2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7261 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5127 -0.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1685 0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1936 -1.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8197 -1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7343 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1906 -2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4328 -3.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9675 -3.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8686 0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1844 0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2635 -1.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7158 -1.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7237 -0.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7258 -1.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2166 -1.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8184 -3.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9294 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4386 -4.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 -2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4766 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6856 0.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -2.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7441 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -0.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0674 2.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1644 9.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4144 10.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9144 10.8178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1644 9.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9144 8.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4144 8.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6644 9.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.6644 9.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.4144 10.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4144 8.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2935 8.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5852 7.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5084 9.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 0.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6947 5.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5155 7.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4715 -2.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5911 -0.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9606 -5.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7994 -4.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9878 8.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5298 5.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1509 5.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0734 1.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6644 9.5187 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 54 1 6 0 0 0 2 3 1 0 0 0 0 2 48 1 1 0 0 0 3 11 1 0 0 0 0 3 56 1 1 0 0 0 4 7 1 0 0 0 0 4 64 1 6 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 53 1 6 0 0 0 6 65 1 0 0 0 0 7 52 1 6 0 0 0 8 9 1 0 0 0 0 25 8 1 0 0 0 0 9 10 1 0 0 0 0 9 41 2 0 0 0 0 11 12 1 0 0 0 0 11 57 1 1 0 0 0 11 63 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 2 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 59 1 6 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 58 1 1 0 0 0 27 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 36 1 6 0 0 0 26 27 1 0 0 0 0 26 66 1 1 0 0 0 27 28 1 0 0 0 0 27 37 1 6 0 0 0 31 28 1 6 0 0 0 29 31 1 0 0 0 0 31 30 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 38 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 55 1 6 0 0 0 40 60 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 42 49 1 0 0 0 0 43 44 1 0 0 0 0 43 67 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 48 1 0 0 0 0 46 47 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 M END > 76627 > 117764, 92763406 > C49H85NO14 > 912 > Ossamycin B 61893K621 Antibiotic B 61,893 $$$$ NSC 7524 CML DOM 04181610392D 52 59 0 0 0 0 0 0 0 0999 V2000 11.1100 1.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1672 5.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4321 3.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4293 4.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7283 8.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0274 9.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0274 10.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3264 10.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7283 10.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3264 8.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0274 7.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0274 6.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7283 5.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4293 6.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4293 7.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1302 5.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7283 4.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1302 4.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7036 6.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8220 4.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4293 3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7036 3.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3302 4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4485 5.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9567 5.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0935 2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7201 3.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3466 4.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6018 2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 3.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 6.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 6.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 3.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 4.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 3.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 7.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 7.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 4.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 5.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9732 5.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 6.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 4.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5975 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9403 6.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9734 7.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9734 2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7283 7.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0273 12.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0274 3.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5046 6.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5404 4.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27 1 1 1 0 0 0 22 2 1 1 0 0 0 20 3 1 6 0 0 0 30 3 1 0 0 0 0 14 4 1 1 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 11 6 1 6 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 49 1 1 0 0 0 8 10 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 12 51 1 1 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 48 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 6 0 0 0 17 21 1 0 0 0 0 17 50 1 1 0 0 0 18 22 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 6 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 1 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 1 0 0 0 30 44 1 6 0 0 0 31 33 2 0 0 0 0 31 32 1 0 0 0 0 32 35 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 M END > 7524 > 71-62-5 > 73370, 26664473 > C36H51NO11 > 674 > Veratrine Veratridine VERATRIDINE 3-Veratroylveracevine 4,9-Epoxycevane-3,4,12,14,16,17,20-heptol 3-(3,4-dimethoxybenzoate) WLN: T J6 H6 E6 D5665/TC& 3ATU C& ON TX C&OTJ EQ GQ HQ IQ I1 M1 RQ U1 A&OVR CO1 DO1& B&Q Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(3,4-dimethoxybenzoate), (3.beta.,4.alpha.,16.beta.)- Veratrine (amorphous) $$$$ NSC 23969 CML DOM 04181610392D 25 28 0 0 0 0 0 0 0 0999 V2000 0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -9.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -11.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 -13.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 -8.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 19 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 18 23 1 0 0 0 0 21 22 2 0 0 0 0 M END > 23969 > 6879-74-9 > 85707 > C22H35NO2 > 346 > Himbacine HIMBAFCINE $$$$ NSC 36351 CML DOM 04181610392D 25 29 0 0 0 0 0 0 0 0999 V2000 5.4707 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3806 11.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4825 10.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8724 11.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 36351 > 29074-38-2 > 93059 > C20H21NO4 > 339 > DL-Canadine CANADINE (DL-) (.+-.)-Canadine Canadine, (.+-.)- (.+-.)-Tetrahydroberberine 6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine, 5,8,13,13a-tetrahydro-9,10,dimethoxy-, (.+-.)- Berbine, 9,10-dimethoxy-2,3-(methylenedioxy)-, (.+-.)- $$$$ NSC 71795 CML DOM 04181610392D 20 23 0 0 0 0 0 0 0 0999 V2000 -10.3563 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -3.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -6.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -6.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 17 20 1 0 0 0 0 M END > 71795 > 519-23-3 > 114695, 26732720 > C17H14N2 > 246 > NSC 71795 Ellipticine ELLIPTICINE Elliptisine ELLIPTICINE 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole WLN: T D6 B656 FN LMJ C1 J1 6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl- 6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl- $$$$ NSC 118343 CML DOM 04181610392D 19 20 0 0 0 0 0 0 0 0999 V2000 -6.7697 -6.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 15 2 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 1 0 0 0 10 11 1 0 0 0 0 10 19 1 6 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 M END > 118343 > 10088-95-6 > 413527, 93577260 > C12H12O5 > 236 > RADICININ Stemphylone 2,3-Dihydro-3.alpha.-hydroxy-2.beta.-methyl-7-propenyl-4H,5H-pyrano[4,3-b]pyran-4,5-dione WLN: T66 BVO GO JV&TJ D1U2 H1 IQ 4H,5H-Pyrano[4,3-b]pyran-4,5-dione, 2,3-dihydro-3-hydroxy-2-methyl-7-(1-propenyl)-, [2S-[2.alpha.,3.beta.,7(E)]]- 4H,5H-Pyrano[4,3-b]pyran-4,5-dione, 2,3-dihydro-3.alpha.-hydroxy-2.beta.-methyl-7-propenyl- Radicinin $$$$ NSC 176503 CML DOM 04181610392D 27 29 0 0 0 0 0 0 0 0999 V2000 8.4718 1.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8681 1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5367 2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0408 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0916 3.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8705 4.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4371 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9353 5.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 4.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 2.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6099 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6607 2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 5.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 6.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5267 3.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2076 6.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0681 -0.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 6.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3803 6.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 4.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 6.6568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 16 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 21 23 2 0 0 0 0 24 27 1 0 0 0 0 M END > 176503 > 564133 > C20H26O6 > 362 > Fastigilin B FASTIGILLIN B Fastigillin B $$$$ NSC 284200 CML DOM 04181610392D 24 23 0 0 0 0 0 0 0 0999 V2000 1.5000 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 1.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 3.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 5.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 284200 > 544-62-7 > 143939 > C21H44O3 > 345 > Batilol BATYL ALCOHOL BATYL ALCOHOL Batyl alcohol Stearyl monoglyceride 1-O-Octadecylglycerol C18:0 Glyceryl 1-ether Glyceryl-1-octadecyl ether Glycerol 1-octadecyl ether Glycerol monooctadecyl ether $$$$ NSC 332598 CML DOM 04181610392D 59 63 0 0 0 0 0 0 0 0999 V2000 2.9660 -0.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -1.1171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5242 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -2.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7742 0.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7742 -2.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 -3.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2742 -2.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0242 -1.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0242 -3.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2742 -5.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5242 -3.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2742 -2.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7742 -2.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2742 -5.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5733 -4.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5242 -6.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0242 -6.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2743 -7.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1252 -8.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0243 -8.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2743 -10.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5243 -8.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5243 -8.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0243 -11.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2743 -12.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0243 -14.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2743 -15.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5243 -14.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2743 -12.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2743 -15.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7743 -15.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5243 -16.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5243 -14.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7743 -12.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5243 -11.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7743 -10.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5243 -8.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2743 -10.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7742 -7.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5242 -6.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2742 -7.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5242 1.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7742 -5.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5733 -5.8497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7743 -7.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1252 -6.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9752 -11.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7743 -12.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7743 -15.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0243 -14.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2743 -10.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8233 -8.2468 0.0000 H 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 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 7 8 2 0 0 0 0 7 49 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 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 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 18 21 1 0 0 0 0 50 18 1 6 0 0 0 19 20 1 0 0 0 0 22 21 1 6 0 0 0 21 23 1 0 0 0 0 21 51 1 1 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 52 1 1 0 0 0 24 25 1 0 0 0 0 26 25 1 6 0 0 0 25 27 1 0 0 0 0 25 53 1 1 0 0 0 27 28 1 0 0 0 0 29 27 1 6 0 0 0 27 30 1 1 0 0 0 29 28 1 6 0 0 0 28 31 1 0 0 0 0 28 54 1 1 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 55 33 1 6 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 56 1 1 0 0 0 36 41 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 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 57 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 1 0 0 0 58 43 1 6 0 0 0 44 45 1 1 0 0 0 44 46 1 0 0 0 0 59 44 1 6 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 M END > 332598 > 90996-54-6 > 459478, 92763340 > C35H47NO9 > 626 > RHIZOXIN RHIZOXIN 4,7,12,18-Tetraoxatetracyclo[15.3.1.03,5.011,13] heneicos-14-ene-6,19-dione, 10-hydroxy-8-[2-methoxy- 1,3,7-trimethyl-8-(2-methyl-4-oxazolyl)-3,5,7- octatrienyl]-11,16-dimethyl-, [1S-[1R*,3R*,5S*, 8R*(1R*,2S*,3E,5E,7E),10R*,11S*,13S*,14E,16S*,17S*]]- Rhizoxin $$$$ NSC 382796 CML DOM 04181610392D 41 47 0 0 0 0 0 0 0 0999 V2000 -7.7094 -10.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7094 -11.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4103 -9.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4103 -12.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1482 -5.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 -8.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 -10.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 -11.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 -7.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 -9.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 -12.0086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 -14.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 -9.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 -7.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -10.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -13.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -11.2586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 -6.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 -4.3547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -12.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -8.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -11.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -7.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -12.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 -5.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -5.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -9.7315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -4.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -3.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 -5.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -4.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -3.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -14.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -12.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -9.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -10.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 -12.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -13.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 -13.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -11.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 -10.6314 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 5 9 2 0 0 0 0 6 9 1 0 0 0 0 6 10 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 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 18 23 1 0 0 0 0 19 25 2 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 29 32 2 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 41 1 0 0 0 0 37 38 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 M END > 382796 > 471003 > C31H25N3O7 > 552 $$$$ NSC 2150 CML DOM 04181610392D 11 11 0 0 0 0 0 0 0 0999 V2000 -5.5712 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 M END > 2150 > 148-53-8 > 68836 > C8H8O3 > 152 > VANILLIN o-Vanillin o-Vanilline 6-Formylguaiacol 6-Formyl-2-methoxyphenol 2-Hydroxy-m-anisaldehyde 3-Methoxysalicylaldehyde 3-Methoxy-2-hydroxybenzaldehyde 2-Hydroxy-3-methoxybenzaldehyde WLN: VHR BQ CO1 $$$$ NSC 5897 CML DOM 04181610392D 24 26 0 0 0 0 0 0 0 0999 V2000 2.4443 4.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 3.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 3.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 2.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 1.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 -2.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 -3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 -3.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -4.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 -4.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 -5.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 1.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 -1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 -1.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 -0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 2.0717 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 6 2 0 0 0 0 5 7 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 8 24 1 0 0 0 0 9 22 2 0 0 0 0 9 21 1 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 20 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 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 M END > 5897 > 521-52-8 > 71912 > C19H14O5 > 322 > VULPINIC ACID Vulpinic acid Acetic acid, (3-hydroxy-5-oxo-4-phenyl-2(5H)-furylidene)phenyl-, methyl ester Benzeneacetic acid, .alpha.-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, methyl ester 2,4-Hexadienedioic acid, 3,4-dihydroxy-2,5-diphenyl-, mono-.gamma.-lactone, methyl ester .delta.(sup 2(5H),.alpha.)-Furanacetic acid, 3-hydroxy-5-oxo-.alpha.,4-diphenyl-, methyl ester WLN: T5VOYJ CUYR&VO1 DQ ER Benzeneacetic acid, .alpha.-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, methyl ester, (E)- .DELTA.2(5H),.alpha.-Furanacetic acid, 3-hydroxy-5-oxo-.alpha.,4-diphenyl-, methyl ester $$$$ NSC 8661 CML DOM 04181610402D 21 24 0 0 0 0 0 0 0 0999 V2000 9.2500 2.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 6.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5490 5.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9510 5.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5491 4.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9510 4.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 3.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 3.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 4.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 5.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 5.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 4.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9510 1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 3.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 7.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8481 6.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 M END > 8661 > 474-07-7 > 74299, 93576884 > C16H14O5 > 286 > Brasilin Brazilin BRASILIN Braziletto Superbresiline Hypernic Extract Limawood Extract Pernambuco Extract Benz[b]indeno[1,2-d]pyran-3,6a,9,10(6H)-tetrol, 7,11b-dihydro- Benz[b]indeno[1,2-d]pyran-3,6a,9,10(6H)-tetrol, 7,11b-dihydro- $$$$ NSC 13123 CML DOM 04181610402D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.4657 -6.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 -2.5476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 -4.8559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 -3.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 -3.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -4.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 -1.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -2.9658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 M END > 13123 > 60-27-5 > 77652 > C4H7N3O > 113 > CREATININE 1-Methylglycocyamidine 1-Methylhydantoin-2-imide 4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl- Creatinine Creatinine $$$$ NSC 19509 CML DOM 04181610402D 28 31 0 0 0 0 0 0 0 0999 V2000 -6.2207 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5564 8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9463 7.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0482 9.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8280 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9299 7.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3198 6.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9463 5.0610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4098 3.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5244 2.0537 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 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 25 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 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 20 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 10 25 1 0 0 0 0 10 13 1 0 0 0 0 11 25 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 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 19 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 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 > 19509 > 65-19-0 > 541567 > C21H26N2O3.ClH > 391 > YOHIMBINE Yohimbine hydrochloride Yohimbine, hydrochloride Yohimbine monohydrochloride Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, monohydrochloride, (16.alpha.,17.alpha.)- Yohimban-16.alpha.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester, monohydrochloride $$$$ NSC 26254 CML DOM 04181610402D 13 13 0 0 0 0 0 0 0 0999 V2000 2.7049 6.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 6.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 5.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 5.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 4.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 4.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 8.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 5.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 2.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 8.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 2.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 8.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 5.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 M END > 26254 > 642-38-6 > 87138, 93576864 > C7H14O6 > 194 > Quebrachit QUEBRACHITOL Quebrachitol L-Quebrachitol Quebrachitol, (-)- L-chiro-Inositol, 2-O-methyl- Inositol, 2-O-methyl-, L-chiro- $$$$ NSC 34552 CML DOM 04181610402D 13 14 0 0 0 0 0 0 0 0999 V2000 6.0886 0.3508 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0886 -1.1492 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.3876 2.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6867 1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 2.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6867 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3876 -0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 -0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3876 -1.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 -2.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > 34552 > 6267-48-7 > 92142, 26664536 > C10H19NO2 > 185 > ISOLUPININE,(D), N-OXIDE $$$$ NSC 43338 CML DOM 04181610402D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7449 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 -4.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -5.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -2.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -1.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -5.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -4.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -2.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 -7.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 -7.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 -8.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 43338 > 672-76-4 > 97792, 99355664 > C10H12O2 > 164 > THUJAPLICIN, ALPHA .gamma.-Thujaplicin .gamma.-Thujaplicine 5-Isopropyltropolone WLN: L7VJ BQ EY1&1 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)- 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl- $$$$ NSC 51351 CML DOM 04181610402D 21 22 0 0 0 0 0 0 0 0999 V2000 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 51351 > 76554-24-0 > 102784, 26665162 > C17H16O4 > 284 > CHALCONE,2-HYDROXY-4,6-DIMETHYL $$$$ NSC 72715 CML DOM 04181610402D 44 47 0 0 0 0 0 0 0 0999 V2000 8.7352 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9314 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5386 7.8319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5423 6.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4076 7.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0177 6.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9158 8.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0341 6.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1360 5.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6442 5.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5295 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2304 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9314 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6324 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3333 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0343 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7352 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5295 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3333 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2304 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0343 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6324 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4788 14.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4788 12.7646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1798 15.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7779 15.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0769 14.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3269 12.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3759 13.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3760 12.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6750 14.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8269 15.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0769 16.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5769 16.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8269 18.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7352 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7352 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0343 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3333 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0343 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2892 9.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6791 10.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5094 6.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1195 5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 9 2 0 0 0 0 6 43 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 10 11 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 1 0 0 0 0 14 15 1 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 38 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 40 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 32 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 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 M END > 72715 > 6270-51-5 > 115235, 26664961 > C23H28N2O5.C6H8O7 > 605 > ISORESERPILINE, CITRATE Isoreserpiline, citrate (1:1) $$$$ NSC 85235 CML DOM 04181610402D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.4095 -1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 -4.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -0.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 -2.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 -2.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 2.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 -1.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 -1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 16 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 85235 > 509-93-3 > 122584, 92763947 > C15H18O3 > 246 > AMBROSIN Ambrosin Azuleno[4,5-b]furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]- 10.alpha.H-Ambrosa-2,11(13)-dien-12-oic acid, 6.beta.-hydroxy-4-oxo-, .gamma.-lactone $$$$ NSC 2952 CML DOM 04181610402D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.4707 -8.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7339 -8.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2111 -8.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2209 -10.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 -9.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 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 21 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 9 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 1 0 0 0 9 10 1 0 0 0 0 10 13 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 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 1 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 2952 > 1740-19-8 > 69518 > C20H28O2 > 300 > DHA Dehydroabietate DEHYDROABIETIC ACID Dehydroabietic acid Abietic acid, dehydro- Abieta-8,11,13-trien-18-oic acid 13-Isopropylpodocarpa-8,11,13-trien-15-oic acid 1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]- Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl- $$$$ NSC 13252 CML DOM 04181610402D 37 39 0 0 0 0 0 0 0 0999 V2000 2.0490 6.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8791 6.3991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 6.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 6.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8075 6.3991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2847 6.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2944 7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.3086 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 23 2 0 0 0 0 9 3 1 6 0 0 0 11 4 1 6 0 0 0 10 5 1 1 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 1 0 0 0 8 19 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 36 1 0 0 0 0 14 15 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 29 1 6 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 22 28 1 0 0 0 0 24 25 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > 13252 > 64-72-2 > 540479 > C22H23ClN2O8.ClH > 515 > CLTC U-6780 B-Aureo Tetra 5 NSC-13252 AUREOMYCIN Auxeomycin Isphamycin Clorocipan Lymecycline $$$$ NSC 31867 CML DOM 04181610402D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.8214 -8.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 -11.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -7.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -8.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -10.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -9.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 -11.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 -12.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -11.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -12.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -9.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -8.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 -9.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -10.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5923 -10.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -11.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -13.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -13.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -15.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -16.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -17.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 -8.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -8.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 -7.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9342 -8.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -9.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -9.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 -10.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 -13.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 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 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 29 1 0 0 0 0 9 10 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 13 22 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 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 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 31867 > 6320-33-8 > 90601 > C23H26O6 > 398 > NORLOBARIC ACID, DECARBOXY- $$$$ NSC 58368 CML DOM 04181610402D 48 51 0 0 0 0 0 0 0 0999 V2000 -3.1311 18.4810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 16.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 19.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 16.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 16.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 20.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 18.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 14.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 14.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 21.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 19.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 13.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 20.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3514 19.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 20.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 19.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3514 21.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8741 22.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 20.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 18.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7609 22.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 21.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5391 21.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 19.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 17.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 17.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0214 23.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 18.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 16.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 16.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4309 24.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 15.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6914 25.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5800 23.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 13.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 16.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 13.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 11.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 10.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 9.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 8.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 7.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 6.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 4.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 4.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 4.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 19.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 2.6010 0.0000 H 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 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 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 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 35 37 2 0 0 0 0 37 38 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 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 17 18 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 1 47 1 0 0 0 0 46 48 1 0 0 0 0 M END > 58368 > 548508, 92764771 > C26H34O7.C12H23N > 640 > 733-2052 Fugillin dicyclohexylamine salt FUMAGILLIN DICYCLOHEXYLAMINE SALT Fumagillin dicyclohexylamine salt Fumagillin, compd. with dicyclohexylamine Fumagillin, compd. with dicyclohexylamine (1:1) 2,4,6,8-Decatetraenedioic acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro[2.5]oct-6-yl ester, compd. with dicyclohexylamine (1:1) $$$$ NSC 89671 CML DOM 04181610402D 22 23 0 0 0 0 0 0 0 0999 V2000 -6.7990 -4.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 -6.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 -4.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -3.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 -6.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -6.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -4.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 -3.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 -6.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 -5.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -4.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1693 -5.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2864 -7.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 -2.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0981 -3.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 -2.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7990 -6.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9137 -7.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3036 -8.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8118 -8.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -6.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0536 -9.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 6 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 1 0 0 0 17 12 1 6 0 0 0 21 13 1 1 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 6 0 0 0 20 21 1 0 0 0 0 M END > 89671 > 60132-23-2 > 396903, 92763953 > C16H24O4 > 280 > Lunatin Cyanein Cyanaein Decumbin B 174987 Ascotoxin Nectrolide Brefeldin A BREFELDIN A BREFELDIN A $$$$ NSC 145118 CML DOM 04181610402D 36 37 0 0 0 0 0 0 0 0999 V2000 10.7632 5.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4267 5.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5835 4.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1276 6.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7257 6.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0254 3.9082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 2.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8286 5.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1276 8.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0248 5.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7257 8.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3883 2.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1163 1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8286 8.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4267 8.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8302 2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3093 1.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9979 0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7459 1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 7.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1930 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9092 3.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9959 8.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 9.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5286 7.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 0.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 2.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 7.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 4.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 5.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 6.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1044 4.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2949 10.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 0.7235 0.0000 H 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 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 11 15 1 0 0 0 0 31 32 2 0 0 0 0 6 34 1 0 0 0 0 26 35 1 0 0 0 0 28 36 1 0 0 0 0 M END > 145118 > 23623-31-6 > 559683 > C25H33NO7 > 460 > T 2636C T-2636C LANKACIDIN C Lankacidin C $$$$ NSC 250429 CML DOM 04181610402D 26 30 0 0 0 0 0 0 0 0999 V2000 -1.9580 -0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 0.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 3.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -0.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 -2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -2.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -2.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 2.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 26 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 250429 > 137209, 99360733 > C20H28O6 > 364 > DODECAHYDRO-8''-HYDROXY-1'',6''-DIMETHYLDISPIRO[FURAN-3(2H),2'(5'H)-FURAN-5',5''-[5H-1,4A](METHANOXYMETHANO)NAPHTHALEN]-2,9''-DIONE $$$$ NSC 305222 CML DOM 04181610402D 36 39 0 0 0 0 0 0 0 0999 V2000 -8.3973 2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5523 1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8931 2.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 -1.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2031 -0.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5439 0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6989 -0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9837 0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 -3.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0089 -2.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3497 -1.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6165 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 -4.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -4.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5048 -2.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4523 -2.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8034 -1.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7402 3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5536 2.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7550 1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1430 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3296 1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1282 3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9416 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0286 -0.9258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7380 3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2096 -3.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6632 -3.7809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1622 -4.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7464 3.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8205 -4.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0565 1.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -5.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 -4.1248 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 1 32 2 0 0 0 0 2 5 1 0 0 0 0 2 34 1 0 0 0 0 3 6 1 0 0 0 0 3 28 1 0 0 0 0 4 8 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 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 14 1 0 0 0 0 9 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 16 35 1 0 0 0 0 19 29 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 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 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > 305222 > 453690, 92763837 > C30H39NO5 > 494 > Cytochalasin H Kodocytochalasin 1 [11]Cytochalasa-6(12),13,19-trien-1-one, 21-(acetyloxy)-7,18-dihydroxy-16,18-dimethyl-10-phenyl-, (7S,13E,16S,18R,19E,21R)- 1H-Cycloundec[d]isoindol-1-one, 15-(acetyloxy)-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro- 6,12-dihydroxy-4,10,12-trimethyl-5-methylene- 3-(phenylmethyl)-, (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)- $$$$ NSC 350085 CML DOM 04181610402D 22 25 0 0 0 0 0 0 0 0999 V2000 -9.3462 -3.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8165 0.2776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7146 -3.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7109 -0.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1899 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6981 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0716 -1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0880 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4615 -3.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5962 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3247 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7146 -1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9697 -3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 -3.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5634 -1.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -3.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 12 4 1 6 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 16 2 0 0 0 0 8 10 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 M END > 350085 > 32383-76-9 > 463242 > C16H14O4 > 270 > Medicarpin (-)-Medicarpin Medicarpin, (-)- Demethylhomopterocarpin (-)-Demethylhomopterocarpin (l)-De-o-methylhomopterocarpan 3-Hydroxy-9-methoxypterocarpan l-3-Hydroxy-9-methoxypterocarpan (-)-3-Hydroxy-9-methoxypterocarpan 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, (6aR-cis)- $$$$ NSC 661755 CML DOM 04181610402D 60 66 0 0 0 0 0 0 0 0999 V2000 8.1692 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2625 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2625 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2625 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5616 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5616 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -14.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2625 -11.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7502 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2502 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5002 -3.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5002 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 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 14 1 0 0 0 0 3 4 1 0 0 0 0 3 55 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 6 0 0 0 5 54 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 39 1 0 0 0 0 8 45 1 6 0 0 0 9 39 1 0 0 0 0 9 46 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 34 2 0 0 0 0 35 30 1 1 0 0 0 31 49 1 1 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 48 1 6 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 38 34 1 1 0 0 0 35 36 2 0 0 0 0 35 50 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 51 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 M END > 661755 > 509787 > C46H48N2O8.2C2H4O2 > 877 > MICHELLAMINE B Michellamine B diacetic acid salt $$$$ NSC 4143 CML DOM 04181610402D 15 15 0 0 0 0 0 0 0 0999 V2000 -6.7697 -4.7745 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 4143 > 300-39-0 > 70527 > C9H9I2NO3 > 433 > 3,5-Diiodotyrocine 3,5-Iodo-L-tyrosine 3,5-L-Diiodotyrosine L-3,5-DiioDOTyrosine TRYOSINE, 3,5-DIIODO- 3,5-Diiodo-L-tyrosine L-Tyrosine, 3,5-diiodo- Tyrosine, 3,5-diiodo-, L- $$$$ NSC 7535 CML DOM 04181610402D 77 85 0 0 0 0 0 0 0 0999 V2000 30.7847 6.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6279 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6279 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3289 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0545 7.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7847 10.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0545 9.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3289 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0298 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3288 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9362 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 10.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0298 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7308 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0298 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4362 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6363 12.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9446 11.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7308 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7308 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4317 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 13.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9446 12.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4317 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1581 13.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8337 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1550 5.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.1862 6.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 H 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 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 23 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 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 2 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 62 65 1 0 0 0 0 62 66 1 0 0 0 0 64 67 1 0 0 0 0 65 68 1 0 0 0 0 66 69 1 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 15 20 1 0 0 0 0 22 23 1 0 0 0 0 25 27 1 0 0 0 0 33 35 1 0 0 0 0 42 44 1 0 0 0 0 51 53 1 0 0 0 0 64 66 1 0 0 0 0 1 70 1 0 0 0 0 16 71 1 0 0 0 0 34 72 1 0 0 0 0 43 73 1 0 0 0 0 63 74 1 0 0 0 0 67 75 1 0 0 0 0 68 76 1 0 0 0 0 69 77 1 0 0 0 0 M END > 7535 > 17575-21-2 > 539281, 92763930 > C49H76O20 > 985 > Digilanide B LANATOSIDE B Card-20(22)-enolide, 3-[(O-.beta.-D-glucopyranosyl-(1.fwdarw.4)-O-3-O-acetyl-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxy-, (3.beta.,5.beta.,16.beta.)- Lanatoside B $$$$ NSC 10105 CML DOM 04181610402D 26 29 0 0 0 0 0 0 0 0999 V2000 5.4707 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 10105 > 4216-86-8 > 75425, 99355675 > C21H25NO4 > 355 > 2,3,10,11-Tetramethoxyberbine BERBINE, 2,3-10,11-TETRAMETHOXY-, HYDRATE 6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,10,11-tetramethoxy- Berbine, 2,3,10,11-tetramethoxy- $$$$ NSC 16631 CML DOM 04181610402D 11 11 0 0 0 0 0 0 0 0999 V2000 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 2 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > 16631 > 99-50-3 > 80154, 26665736 > C7H6O4 > 154 > 3,4-Dihydroxybenzoic acid 4-Carboxy-1,2-dihydroxybenzene Benzoic acid, 3,4-dihydroxy- Protocatechuic acid $$$$ NSC 23615 CML DOM 04181610402D 16 17 0 0 0 0 0 0 0 0999 V2000 -4.5616 4.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 11.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 7.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 7.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 10.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 7.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 7.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 4.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 2.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 9.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9797 2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3696 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 23615 > 951-78-0 > 85466 > C9H12N2O5 > 228 > Deoxyuridine 2-Deoxyuridine 2'-Deoxyuridine 2'-Desoxyuridine URIDINE, 2-DEOXY- Deoxyribose uracil Uracil deoxyriboside 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-.beta.-D-ribofuranosyl)- 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-.beta.-D-erythro-pentofuranosyl)- Uridine, 2'-deoxy- $$$$ NSC 32743 CML DOM 04181610402D 24 25 0 0 0 0 0 0 0 0999 V2000 -6.1202 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0844 -10.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5616 -9.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0746 -8.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5258 -10.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 -10.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 14 2 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 32743 > 2885-39-4 > 91151, 93576889 > C17H25NO6 > 339 > AXM E 73 NSC-32743 Acetoxycycloheximide 4-Acetoxycycloheximide Acetyloxycycloheximide Cycloheximide, acetoxy- CYCLOHEXIMIDE, 4-ACETOXY-(E-B) Antibiotic from Streptomyces albulus Glutarimide, 3-[2-(5-acetoxy-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]- $$$$ NSC 36437 CML DOM 04181610402D 27 28 0 0 0 0 0 0 0 0999 V2000 -5.6529 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -2.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -2.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5500 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2509 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8490 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2509 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8490 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -7.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5500 -7.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -7.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -2.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 0.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -7.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1480 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7019 -8.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2509 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 -8.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 0.2479 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 18 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 26 2 0 0 0 0 8 12 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 20 2 0 0 0 0 11 17 1 0 0 0 0 12 17 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 14 16 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 21 27 1 0 0 0 0 M END > 36437 > 28028-68-4 > 93110, 99355656 > C22H32O5 > 376 > CRASSIN, ACETATE 14-Oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one, 2-(acetyloxy)-12-hydroxy-4,8,12-trimethyl-16-methylene-, [1S(1R*,2R*,4Z,8Z,12S*,13R*)]- $$$$ NSC 46728 CML DOM 04181610402D 27 28 0 0 0 0 0 0 0 0999 V2000 -5.6529 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -2.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -2.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5500 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2509 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8490 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2509 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8490 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -7.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5500 -7.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -7.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -2.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 0.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -7.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1480 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7019 -8.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2509 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 -8.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 0.2479 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 18 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 26 2 0 0 0 0 8 12 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 20 2 0 0 0 0 11 17 1 0 0 0 0 12 17 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 14 16 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 21 27 1 0 0 0 0 M END > 46728 > 28028-68-4 > 100097 > C22H32O5 > 376 > Crassin acetate 14-Oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one, 2-(acetyloxy)-12-hydroxy-4,8,12-trimethyl-16- methylene-, [1S-(1R*,2R*,4Z,8Z,12S*,13R*)]- $$$$ NSC 63946 CML DOM 04181610402D 60 63 0 0 0 0 0 0 0 0999 V2000 -15.4508 -1.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4508 -4.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1517 -6.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2546 -8.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5536 -6.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9556 -1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4765 0.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0670 0.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8861 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7370 2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6256 0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2160 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3275 1.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6731 6.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1586 6.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0156 5.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4190 4.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0946 4.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7498 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4508 -2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5536 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8527 -2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2546 -2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1517 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0489 -2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2546 -4.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0488 -4.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5536 -4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8527 -4.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1517 -4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7498 -4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2546 -7.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9556 -6.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6565 -7.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9556 -9.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6565 -8.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5261 -3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.3479 -1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5619 -5.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7498 -0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7498 -6.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0488 -7.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3575 -9.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9556 -7.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9556 -7.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9556 -9.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3575 -6.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1517 -0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8527 -5.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5178 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5895 -0.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9556 -4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2956 2.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.4447 1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5561 3.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4765 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9896 2.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4668 2.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0254 3.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5384 4.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 30 2 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 28 5 1 6 0 0 0 5 32 1 0 0 0 0 23 6 1 6 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 57 1 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 1 0 0 0 0 9 53 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 56 1 0 0 0 0 14 15 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 16 60 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 1 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 1 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 48 1 6 0 0 0 25 27 1 0 0 0 0 25 38 1 6 0 0 0 26 28 1 0 0 0 0 26 52 1 1 0 0 0 27 31 1 0 0 0 0 27 37 1 1 0 0 0 27 39 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 6 0 0 0 31 41 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 34 45 1 0 0 0 0 34 47 1 0 0 0 0 35 36 1 0 0 0 0 35 44 1 0 0 0 0 36 43 1 0 0 0 0 41 42 1 0 0 0 0 45 46 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 M END > 63946 > 110218 > C45H79NO14 > 858 > Erythromicin cyclopentylpropionate Erythromycin cyclopentanepropionate ERYTHROMYCIN, CYCLOPENTANE PROPIONATE $$$$ NSC 79404 CML DOM 04181610402D 27 30 0 0 0 0 0 0 0 0999 V2000 4.6471 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 19 22 1 0 0 0 0 24 25 1 0 0 0 0 M END > 79404 > 119411, 89855823 > C20H28O7 > 380 > Chaparrin $$$$ NSC 7668 CML DOM 04181610402D 23 22 0 0 0 0 0 0 0 0999 V2000 -5.3863 -1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 0.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -1.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 2.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 4.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 3.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 4.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 4.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 -2.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 -2.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 -3.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -1.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 -2.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 -1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -0.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 0.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 -2.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 -0.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 4 3 1 1 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 7668 > 533-87-9 > 73499 > C16H32O5 > 304 > ALEURITIC ACID Aleuritic acid (.+-.)-Aleuritic acid 9,10,16-Trihydroxypalmitic acid Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-(.+-.)- Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-(.+-.)- $$$$ NSC 26258 CML DOM 04181610402D 32 36 0 0 0 0 0 0 0 0999 V2000 -9.6665 -6.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0684 -4.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0684 -9.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7694 -5.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7694 -10.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 -5.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -2.6057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -4.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8594 -4.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 -5.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -6.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -6.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -7.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -7.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 -8.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7694 -8.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0684 -7.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3675 -5.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0684 -6.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3675 -8.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6665 -7.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9655 -8.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3675 -10.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9655 -10.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6665 -10.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2646 -10.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5636 -10.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6665 -12.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9655 -13.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 -3.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -2.1422 0.0000 C 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 19 2 1 6 0 0 0 17 3 1 6 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 8 30 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 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 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 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 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 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END > 26258 > 83-79-4 > 87142, 26732713 > C23H22O6 > 394 > CUBE Ro-Ko Cubor Deril Derris Haiari Extrax Derrin Mexide Ronone $$$$ NSC 36398 CML DOM 04181610402D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 16 1 0 0 0 0 8 18 1 1 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 16 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 M END > 36398 > 6270-97-9 > 93082, 87335392 > C15H12O7 > 304 > TAXIFOLIN QUERCETIN, DIHYDRO- $$$$ NSC 72116 CML DOM 04181610402D 30 34 0 0 0 0 0 0 0 0999 V2000 -8.9463 5.0610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4098 3.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 6.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 4.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9463 7.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5564 8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0482 9.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8280 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9299 7.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3198 6.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.2255 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 1 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 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 24 25 1 0 0 0 0 24 28 1 6 0 0 0 25 30 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > 72116 > 84-37-7 > 114927 > C21H26N2O3 > 354 > .psi.-Yohimbine PSEUDOYOHIMBINE Pseudoyohimbine Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (3.beta.,16.alpha.,17.alpha.)- 3.beta.-Yohimban-16.alpha.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester $$$$ NSC 122023 CML DOM 04181610402D 84 84 0 0 0 0 0 0 0 0999 V2000 -9.8433 -6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8791 -5.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3302 -8.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3205 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7088 -8.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1898 -5.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2992 -8.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3427 -9.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3206 -3.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2031 -10.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8434 -3.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7088 -2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0540 -11.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2637 -11.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2993 -1.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3428 -0.9069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6445 -11.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3145 -13.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2996 -12.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4925 -12.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0388 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1502 -2.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2031 0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8519 -13.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0541 1.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2638 1.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3389 -14.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3008 -13.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2996 2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4925 2.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.0403 -15.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.7951 -13.8148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.8520 2.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2894 -13.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3390 4.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.3009 3.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5499 -15.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.7383 -13.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0404 4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7952 3.3957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.4008 -16.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9594 -15.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.2513 -14.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.0978 -12.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1895 5.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6309 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2895 3.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.3265 -11.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5500 4.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.7384 2.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.2907 -12.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.3872 -10.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.2514 4.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0978 2.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.7776 -14.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.7679 -12.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.5362 -11.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.2475 -9.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.7286 4.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.2872 5.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.3266 1.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.8815 -8.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.2907 2.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.3872 0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.2910 -8.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.2697 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.5363 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.2476 -0.9069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -29.5515 -10.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.4401 -7.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.7469 -6.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.4005 -5.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.9458 0.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.2758 2.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.8815 -2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.2698 -3.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.2911 -1.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -29.7470 -3.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0437 -10.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0437 -0.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7951 -15.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7952 4.8957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -28.5466 -10.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -28.5466 -0.1569 0.0000 H 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 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 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 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 2 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 44 48 1 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 50 53 1 0 0 0 0 50 54 1 0 0 0 0 51 55 1 0 0 0 0 51 56 1 0 0 0 0 52 57 2 0 0 0 0 52 58 1 0 0 0 0 53 59 1 0 0 0 0 53 60 1 0 0 0 0 54 61 1 0 0 0 0 58 62 1 0 0 0 0 61 63 2 0 0 0 0 61 64 1 0 0 0 0 62 65 1 0 0 0 0 62 66 1 0 0 0 0 64 67 1 0 0 0 0 64 68 1 0 0 0 0 65 69 1 0 0 0 0 65 70 1 0 0 0 0 66 71 2 0 0 0 0 66 72 1 0 0 0 0 67 73 1 0 0 0 0 67 74 1 0 0 0 0 68 75 1 0 0 0 0 72 76 1 0 0 0 0 75 77 2 0 0 0 0 76 78 1 0 0 0 0 75 76 1 0 0 0 0 8 79 1 0 0 0 0 16 80 1 0 0 0 0 32 81 1 0 0 0 0 40 82 1 0 0 0 0 58 83 1 0 0 0 0 68 84 1 0 0 0 0 M END > 122023 > 2001-95-8 > 556534 > C54H90N6O18 > 1111 > VALINOMYCIN VALINOMYCIN VALINOMYCIN Valinomicin 1,7,13,19,25,31-Hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone, 12,24,36-trimethyl-3,6,9,15,18,21,27,30,33-nonakis(1-methylethyl)- WLN: T-36-MV DOV GMV JOV MMV POV SMV VOV B&MV E&OV H&MV K&OVTJ CY1&1 FY1&1I1 LY1&1 OY1&1 RY1&1 U1 A&Y1&1 D&Y1&1 G&Y1&1 J&1 M&Y1&1 Valinomycin Valinomycin $$$$ NSC 177406 CML DOM 04181610402D 42 44 0 0 0 0 0 0 0 0999 V2000 -10.4464 0.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9583 -1.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3103 -3.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7875 -3.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7972 -4.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7517 -4.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7614 -6.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2386 -5.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3317 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4500 -1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0601 -3.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0327 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3445 1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8363 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1785 -4.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0766 -2.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6867 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2484 -7.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2028 -7.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3005 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2289 -4.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7419 -2.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1931 -5.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3363 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0863 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5863 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3363 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0863 3.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8363 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0863 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0863 3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8363 4.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5863 3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8363 4.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3363 4.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3408 2.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4464 -1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8730 -1.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7913 -5.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 -2.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2312 -4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 -3.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 16 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 20 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 8 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 37 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 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 39 1 0 0 0 0 17 41 1 0 0 0 0 20 24 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 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 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 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 37 38 1 0 0 0 0 41 42 1 0 0 0 0 M END > 177406 > 446199 > C34H54O8 > 591 > X 537A ANTIBIOTIC X-536A $$$$ NSC 284437 CML DOM 04181610402D 18 21 0 0 0 0 0 0 0 0999 V2000 -2.1299 -6.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -5.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 -5.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 -4.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 -3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7331 -5.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 -2.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -4.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0204 -5.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 -1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6635 -1.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9972 -3.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 -2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 -0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2845 -2.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 -3.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 5 7 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 284437 > 87480-01-1 > 571295 > C15H20O3 > 248 > QUADRONE Quadrone 6,8b-Ethano-8bH-indeno[1,7-cd]pyran-1,4-dione, octahydro-10,10-dimethyl- 6,8b-Ethano-8bH-indeno[1,7-cd]pyran-1,4-dione, octahydro-10,10-dimethyl-, (3a.alpha.,5a.beta.,6.alpha.,8a.alpha.,8b.alpha.)- 6,8b-Ethano-8bH-cyclopenta[de]-2-benzopyran-1,4-dione, octahydro-10,10-dimethyl-, (3a.alpha.,5a.beta.,6.alpha.,8a.alpha.,8b.alpha.)- $$$$ NSC 332876 CML DOM 04181610402D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.2875 -12.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 -12.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 -10.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -7.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 -6.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -8.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -4.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -9.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 -8.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 -10.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -6.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -5.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -5.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -7.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -7.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 -3.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 -11.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -4.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -3.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -8.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 -6.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -8.8796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -4.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 3 10 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 16 9 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 6 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 6 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 1 0 0 0 16 23 1 6 0 0 0 M END > 332876 > 18676-07-8 > 574962 > C20H30O3 > 318 > HISPANOLONE $$$$ NSC 400978 CML DOM 04181610402D 19 21 0 0 0 0 0 0 0 0999 V2000 -5.5205 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -6.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -2.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8195 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8195 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5695 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2967 -3.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3326 -1.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -2.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -5.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -4.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 8 2 1 1 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 M END > 400978 > 1146-04-9 > 471980 > C15H20O3 > 248 > DR-15977 ILLUDIN M Illudin M Illudine M Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 2',3'-dihydro-3',6'-dihydroxy-2',2',4',6'-tetramethyl-,(3'S-trans)- Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 2',3'-dihydro-3',6'-dihydroxy-2',2',4',6'-tetramethyl-,(3'S,6'R)- Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 2',3'-dihydro-3'.beta.,6'.alpha.-dihydroxy- 2',2',4',6'-tetramethyl- $$$$ NSC 2347 CML DOM 04181610402D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.2745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -4.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -7.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 2347 > 99-14-9 > 69020 > C6H8O6 > 176 > Tricarballylate Carballylic acid Tricarballylic acid TRICARBALLYLIC ACID .beta.-Carboxyglutaric acid Propane 1,2,3-tricarboxylic acid Propane-1,2,3-tricarboxylic acid 1,2,3-Propanetricarboxylic acid 1,2,3-Propanetricarboxylic acid $$$$ NSC 6435 CML DOM 04181610402D 24 26 0 0 0 0 0 0 0 0999 V2000 2.7942 3.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 5.5274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 9.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 8.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6914 8.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6914 7.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 7.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 6.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 6.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 7.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 6.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 4.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 4.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 4.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 4.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 4.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 2.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 3.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 1.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 2.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 7.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2044 9.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1686 8.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6816 10.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 7 2 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 1 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 1 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 1 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 22 24 2 0 0 0 0 M END > 6435 > 471-74-9 > 72408 > C20H30O2 > 302 > Cryptopimaric acid ISOPIMARIC ACID (D) Sandaracopimaric acid Isodextropimaric acid (-)-Sandaracopimaric acid .delta.8(14)-Isopimaric acid 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-, [1R-(1.alpha.,4a.beta.,4b.alpha.,7.alpha.,10a.alpha.)]- Podocarp-8(14)-en-15-oic acid, 13.beta.-methyl-13-vinyl- $$$$ NSC 8751 CML DOM 04181610402D 8 7 0 0 0 0 0 0 0 0999 V2000 2.1495 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 2.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -1.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 M END > 8751 > 107-93-7 > 74368 > C4H6O2 > 86 > CROTONIC ACID (E)-Crotonic acid (E)-2-Butenoic acid trans-Crotonic acid trans-2-Butenoic acid 2-Butenoic acid, (E)- Crotonic acid, (E)- $$$$ NSC 14135 CML DOM 04181610402D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.2038 -5.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -5.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -6.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -6.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -7.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -7.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -8.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -6.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -7.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -8.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -5.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -9.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -10.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -3.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -3.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 -4.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -6.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 14135 > 484-18-4 > 78368, 93576855 > C14H16O4 > 248 > ALLOEVODIONOL Alloevodionol Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)- Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl $$$$ NSC 19990 CML DOM 04181610402D 56 59 0 0 0 0 0 0 0 0999 V2000 4.7504 -14.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -14.2573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 -15.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1017 -18.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3370 -11.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6572 -13.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8246 -2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3164 -2.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1238 -6.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0451 -12.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2041 -5.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4309 -4.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2009 -3.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8031 -2.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4118 -3.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0592 -13.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 -3.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -5.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3653 -14.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7673 -14.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3321 -15.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8346 -15.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -6.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3794 -16.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7815 -16.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3591 -14.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 -7.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0875 -16.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4965 -16.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -9.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -13.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 -12.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -10.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6430 -12.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 -4.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -5.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7437 -1.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0589 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4919 -1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5923 -0.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3379 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -12.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1776 -1.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9073 -1.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6774 -2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8728 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4736 -18.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7417 -16.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6201 -6.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5948 -16.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4472 -17.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7099 -18.9715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0369 -16.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6855 -16.8289 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 $$$$ NSC 26327 CML DOM 04181610402D 18 20 0 0 0 0 0 0 0 0999 V2000 -6.1243 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4234 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7224 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0214 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4234 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0214 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7224 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 15 2 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > 26327 > 4707-33-9 > 87199 > C15H14O3 > 242 > LAPACHONE, ALPHA .alpha.-Lapachone 2H-Naphtho[2,3-b]pyran-5,10-dione, 3,4-dihydro-2,2-dimethyl- 2H-Naphtho[2,3-b]pyran-5,10-dione, 3,4-dihydro-2,2-dimethyl- $$$$ NSC 34758 CML DOM 04181610402D 23 26 0 0 0 0 0 0 0 0999 V2000 -7.2452 -2.3740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3352 -0.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 -2.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -7.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 34758 > 568-01-4 > 92215, 87335285 > C17H15NO5 > 313 > Melicopine 1,3-Dioxolo[4,5-c]acridin-6(11H)-one, 4,5-dimethoxy-11-methyl- 1,3-Dioxolo[4,5-c]acridin-6(11H)-one, 4,5-dimethoxy-11-methyl- $$$$ NSC 43339 CML DOM 04181610402D 17 17 0 0 0 0 0 0 0 0999 V2000 -9.6374 -5.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1383 -4.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4898 -3.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8413 -4.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 -5.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1750 -5.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7398 -6.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2398 -6.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0140 -3.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9656 -3.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 -3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 -1.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3422 -5.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 -4.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -5.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 -4.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 -6.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 5 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 43339 > 4431-03-2 > 97793, 87336084 > C15H20O2 > 232 > Nootkatin $$$$ NSC 56410 CML DOM 04181610402D 25 28 0 0 0 0 0 0 0 0999 V2000 1.7110 7.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 1.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 4.0659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0361 5.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 6.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 5.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 5.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 5.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 4.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5688 5.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0324 4.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 4.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 3.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 3.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 2.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 5.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 7.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 8.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 9.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 10.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 10.8285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 6.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 7.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4627 5.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 12 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 56410 > 801-52-5 > 105809, 26732566 > C16H20N4O5 > 348 > Porfiromycin ENT-50825 PORFIROMYCIN Porfiromycine Porphyromycin Methylmitomycin Methyl mitomycin C N-Methylmitomycin C Mitomycin C, N-methyl- WLN: T D3 B556 BN EN JV MVTTT&J E1 GO1 H1OVZ KZ L1 $$$$ NSC 72861 CML DOM 04181610402D 22 24 0 0 0 0 0 0 0 0999 V2000 -10.5908 -4.0037 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.8503 -5.4811 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3049 -6.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5528 -6.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1039 -5.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6910 -7.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8049 -6.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9410 -9.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5528 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1039 -7.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3274 -5.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5549 -5.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 -3.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -5.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 -3.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -2.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 -2.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -3.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 -6.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -6.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 7 3 1 6 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 72861 > 4438-22-6 > 115360 > C17H23NO4 > 305 > Atropine Oxide Genatropin Xtro, base Genatropine Atropine oxide Atropine N-oxide ATROPINE, N-OXIDE Aminoxytropine tropate 8-Azabicyclo[3.2.1]octan-3.alpha.-ol, 8-methyl-, 8-oxide, tropate Benzeneacetic acid, .alpha.-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(.+-.)-, N-oxide $$$$ NSC 85998 CML DOM 04181610402D 18 17 0 0 0 0 0 0 0 0999 V2000 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 7.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 8.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 6 0 0 0 3 4 1 0 0 0 0 3 10 1 1 0 0 0 4 5 1 0 0 0 0 4 11 1 1 0 0 0 5 13 1 1 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 14 15 2 0 0 0 0 17 18 2 0 0 0 0 M END > 85998 > 18883-66-4 > 123022 > C8H15N3O7 > 265 > Streptozocin Zanosar STZ Streptozoticin 2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose D-Glucose, 2-deoxy-2-(3-methyl-3-nitrosoureido)- D-Glucopyranose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- 2-Deoxy-2-(3-methyl-3-nitrosoureido)-.alpha.(and.beta.)-D-glucopyranose U-9889 U 9889 $$$$ NSC 3053 CML DOM 04181610402D 90 96 0 0 0 0 0 0 0 0999 V2000 -1.6725 -23.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 -22.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9863 -14.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0282 -15.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6381 -15.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3858 -20.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -24.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 -24.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -21.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -22.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -22.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 -23.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -23.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -22.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -23.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 -20.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3240 -16.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 -19.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4053 -17.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9802 -22.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4216 -21.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8370 -18.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -18.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8826 -17.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5030 -22.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8923 -15.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4932 -24.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -20.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -21.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8728 -19.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9444 -21.6344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8468 -16.5172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -24.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9346 -23.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3142 -18.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 -16.8848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3956 -19.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -23.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -19.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -24.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 -21.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 -26.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -26.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -22.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9704 -24.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5290 -25.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4314 -20.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8565 -14.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 -15.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3956 -19.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -21.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 -19.1829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -13.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -11.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 -14.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 -10.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 -21.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 -16.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 -11.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -17.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 -15.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6384 -13.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9684 -11.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 -10.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 -17.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -13.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8989 -14.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -16.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 -12.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 -20.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -11.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2289 -12.5240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 -13.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1175 -10.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 -9.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 -18.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -12.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3085 -15.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -19.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 -15.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4199 -17.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1971 -12.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5270 -10.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 -13.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -15.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -17.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -12.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 -18.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 -15.9296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -19.3971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 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 17 1 0 0 0 0 5 32 1 0 0 0 0 6 21 1 0 0 0 0 6 30 1 0 0 0 0 7 13 2 0 0 0 0 7 43 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 8 42 1 0 0 0 0 9 11 2 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 51 1 0 0 0 0 10 57 2 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 33 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 29 2 0 0 0 0 14 57 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 44 1 6 0 0 0 17 22 1 6 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 52 1 1 0 0 0 19 24 1 0 0 0 0 19 26 1 1 0 0 0 19 88 1 0 0 0 0 20 25 1 0 0 0 0 20 27 1 6 0 0 0 20 31 1 0 0 0 0 21 31 1 0 0 0 0 21 34 2 0 0 0 0 22 30 1 0 0 0 0 22 35 2 0 0 0 0 23 36 2 0 0 0 0 23 88 1 0 0 0 0 24 32 1 0 0 0 0 24 37 2 0 0 0 0 25 38 2 0 0 0 0 25 41 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 39 2 0 0 0 0 28 52 1 0 0 0 0 30 50 1 0 0 0 0 31 47 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 54 59 1 0 0 0 0 55 73 1 0 0 0 0 56 63 1 0 0 0 0 56 71 1 0 0 0 0 57 70 1 0 0 0 0 58 60 1 0 0 0 0 58 80 1 0 0 0 0 58 81 1 1 0 0 0 59 64 1 1 0 0 0 59 73 1 0 0 0 0 60 65 1 0 0 0 0 60 90 1 6 0 0 0 61 66 1 0 0 0 0 61 68 1 6 0 0 0 61 89 1 0 0 0 0 62 67 1 0 0 0 0 62 69 1 1 0 0 0 62 72 1 0 0 0 0 63 72 1 0 0 0 0 63 74 2 0 0 0 0 64 71 1 0 0 0 0 64 75 2 0 0 0 0 65 76 2 0 0 0 0 65 89 1 0 0 0 0 66 73 1 0 0 0 0 66 77 2 0 0 0 0 67 78 2 0 0 0 0 67 80 1 0 0 0 0 68 85 1 0 0 0 0 68 86 1 0 0 0 0 69 82 1 0 0 0 0 69 83 1 0 0 0 0 70 79 2 0 0 0 0 70 90 1 0 0 0 0 71 87 1 0 0 0 0 72 84 1 0 0 0 0 M END > 3053 > 50-76-0 > 538571 > C62H86N12O16 > 1255 > Dactinomycin Cosmegen Actinomycin D Antibiotic from Streptomyces parvullus Oncostatin K Actinomycin 7 Meractinomycin Actinomycin IV Dactinomycin D Lyovac cosmegen $$$$ NSC 14975 CML DOM 04181610402D 39 43 0 0 0 0 0 0 0 0999 V2000 4.6471 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 5.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 4.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 7.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 6.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 6.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25 1 1 6 0 0 0 16 2 1 6 0 0 0 24 3 1 1 0 0 0 13 4 1 0 0 0 0 4 18 1 0 0 0 0 15 5 1 1 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 19 8 1 1 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 36 1 1 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 6 0 0 0 13 16 1 0 0 0 0 13 32 1 6 0 0 0 14 15 1 0 0 0 0 14 35 1 6 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 1 0 0 0 17 24 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 33 1 1 0 0 0 21 22 1 0 0 0 0 21 30 1 1 0 0 0 22 26 1 0 0 0 0 22 29 1 6 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 28 31 1 0 0 0 0 38 39 1 0 0 0 0 M END > 14975 > 1448-23-3 > 78962, 99355649 > C25H36O10 > 497 > MK-53 Glaumeba Glarubin Glaucarubin GLAUCARUBINE Simarubaceae .beta.-Kirondrin .alpha.-Kirondrin WLN: T C66665/BQ 3AAB S AX KOV RO FUTJ C1 DQ EQ G1 MOVXQ2&1 O1 PQ QQ Picras-3-en-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)-, [1.beta.,2.alpha.,11.beta.,12.alpha.,15.beta.(S)]- $$$$ NSC 32192 CML DOM 04181610402D 29 34 0 0 0 0 0 0 0 0999 V2000 0.3861 2.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 0.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2880 4.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3360 4.5564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6448 1.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 -0.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4640 1.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7780 -0.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 3.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2469 3.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1158 2.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8334 5.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3780 5.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0738 0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2049 2.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6183 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7494 3.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2880 2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 4.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 4.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 2.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 1.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 0.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2552 -0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8805 4.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 28 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 19 3 1 1 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 18 5 1 6 0 0 0 6 19 1 0 0 0 0 6 26 1 0 0 0 0 7 26 2 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 27 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 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 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 20 23 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 M END > 32192 > 485-49-4 > 90838 > C20H17NO6 > 367 > BIC Bicculine BICUCULLINE d-Bicuculline (+)-Bicuculline WLN: T C566 DO FO KN EH&&TJ K1 J- ET B565 CVO JO LO EH KHJ Furo[3,4-e]-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [R-(R*,S*)]- Bicuculline $$$$ NSC 60387 CML DOM 04181610402D 30 34 0 0 0 0 0 0 0 0999 V2000 -10.7028 -4.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5460 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9479 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2470 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5460 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9726 -5.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8543 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9479 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9726 -7.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2470 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 2 11 1 0 0 0 0 2 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 3 23 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 25 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 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 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 17 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 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 M END > 60387 > 6879-02-3 > 108410 > C24H27NO4 > 393 > NSC-60387 Tylocrebrin Lylocrebrine TYLOCREBRINE Tylocerebrine Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy- Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy- Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy- Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy-, (+)- Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy-, (+)- $$$$ NSC 94600 CML DOM 04181610402D 26 30 0 0 0 0 0 0 0 0999 V2000 5.6580 -1.1023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2653 0.3977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6388 1.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4691 -2.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1975 -5.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7571 0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3672 -1.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8590 -1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4855 -2.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9938 -2.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0957 -3.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5874 -3.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3837 -0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3836 1.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6580 1.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 1.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6402 -4.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2003 -5.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5485 -5.8671 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 150817 CML DOM 04181610402D 64 66 0 0 0 0 0 0 0 0999 V2000 2.0490 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8337 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 13.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 13.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4317 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8337 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4317 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8337 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 41 1 0 0 0 0 2 24 2 0 0 0 0 3 10 1 0 0 0 0 3 9 1 0 0 0 0 4 23 1 0 0 0 0 4 46 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 57 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 58 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 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 56 1 0 0 0 0 14 15 1 0 0 0 0 14 55 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 54 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 23 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 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 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 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 52 1 0 0 0 0 40 42 1 0 0 0 0 40 49 1 0 0 0 0 41 42 1 0 0 0 0 41 48 1 0 0 0 0 42 51 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 63 1 0 0 0 0 44 47 1 0 0 0 0 44 64 1 0 0 0 0 45 46 1 0 0 0 0 45 61 1 0 0 0 0 47 62 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 M END > 150817 > C47H75NO18 > 942 > Nysert Nilstat Biofanal NYSTATIN Nystatin Stamicin Diastatin O-V Statin Korostatin Stamicina (stamycin) $$$$ NSC 250430 CML DOM 04181610402D 33 37 0 0 0 0 0 0 0 0999 V2000 6.8990 2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8990 3.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 4.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 3.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 3.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 4.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0952 3.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 4.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1080 -0.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0952 2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2099 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5998 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 5.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 3.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 -0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4815 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9733 -1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5834 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7017 1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8549 -2.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3796 -2.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7695 -4.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6512 -5.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 -4.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8714 -2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4655 2.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 0.5197 0.0000 H 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 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 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 15 1 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 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 6 0 0 0 15 33 1 6 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 250430 > 32986-79-1 > 137210 > C26H28O5 > 421 > (7AR-CIS)-7A,12A-DIHYDRO-13-METHOXY-3,3-DIMETHYL-11-(3-METHYL-2-BUTENYL)-3H,7H-BENZOFURO[3,2-C]PYRANO[3,2-G][1]BENZOPYRAN-10-OL $$$$ NSC 307981 CML DOM 04181610402D 32 35 0 0 0 0 0 0 0 0999 V2000 2.6692 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2672 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8653 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 5.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8653 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1644 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1644 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4634 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4634 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7624 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7624 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7625 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0615 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0615 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3605 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3605 -2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 3.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8653 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 5.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1644 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0453 6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6596 -3.6749 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 1 24 1 0 0 0 0 1 25 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 2 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 12 2 0 0 0 0 11 26 2 0 0 0 0 11 29 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 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 23 32 1 0 0 0 0 26 27 1 0 0 0 0 M END > 307981 > 5490-47-1 > 454504 > C26H26O6 > 434 > LONCHOCARPIC ACID Lonchocarpic acid 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)- 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 4-hydroxy-3-(p-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)- $$$$ NSC 361902 CML DOM 04181610402D 19 21 0 0 0 0 0 0 0 0999 V2000 2.7719 1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 -1.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 1.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 -0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 -2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1664 -3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8121 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8121 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6649 -3.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 -2.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6001 -4.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 2.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 -1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9731 2.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3401 -4.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 361902 > 465815 > C15H20O4 > 264 > SEQUITERPENE LACTONE 326 $$$$ NSC 719655 CML DOM 04181610402D 30 34 0 0 0 0 0 0 0 0999 V2000 7.5336 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5336 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8327 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1317 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1317 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8327 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4307 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7298 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7298 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4307 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1564 2.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0380 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1564 4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 2.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 3.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4307 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4307 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8866 5.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1317 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8326 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5336 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 2.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5336 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.2796 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 27 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 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 24 1 6 0 0 0 7 8 1 0 0 0 0 7 21 2 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 13 1 0 0 0 0 9 22 1 1 0 0 0 10 20 2 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 14 27 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 24 25 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 M END > 719655 > 118974-02-0 > 535144 > C22H25N3O3 > 379 > Fumitremorgin C $$$$ NSC 4586 CML DOM 04181610402D 28 31 0 0 0 0 0 0 0 0999 V2000 -7.1908 -1.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8262 1.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6580 3.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7679 1.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1945 1.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0762 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5680 0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1781 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6698 -1.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2799 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1945 -0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2964 -2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3983 -3.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7679 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8046 -2.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9065 -3.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9229 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5330 -4.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4311 -3.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5495 -4.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6513 -5.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 -5.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7717 -2.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3818 -4.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0084 -5.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 -7.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 -4.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4476 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 6 2 1 6 0 0 0 3 5 2 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 6 11 1 0 0 0 0 7 8 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 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 15 17 1 6 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 20 27 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 M END > 4586 > 518-55-8 > 70854, 93576882 > C20H20O6 > 356 > CONIDENDRIN,ALPHA .alpha.-Conidendrin (-)-.alpha.-Conidendrin Naphtho[2,3-c]furan-1(3H)-one, 3a,4,9,9a-tetrahydro-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-, [3aR-(3a.alpha.,4.alpha.,9a.beta.)]- Naphtho[2,3-c]furan-1(3H)-one, 3a.alpha.,4,9,9a.beta.-tetrahydro-6-hydroxy-4.alpha.-(4-hydroxy-3-methoxyphenyl)-7-methoxy- $$$$ NSC 7606 CML DOM 04181610402D 13 13 0 0 0 0 0 0 0 0999 V2000 1.8875 0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 -0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 -1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 2.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -3.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 0.8330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -1.0696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -1.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 1.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 0.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 -0.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > 7606 > 97-59-6 > 73440, 26665884 > C4H6N4O3 > 158 > Alantan Sebical Allantol ALLANTOIN Cordianine Glyoxyldiureid Glyoxyldiureide 5-Ureidohydantoin AVC/Dienestrolcream Hydantoin, 5-ureido- $$$$ NSC 11866 CML DOM 04181610402D 18 19 0 0 0 0 0 0 0 0999 V2000 4.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 -1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 6.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 11866 > 959-33-1 > 76703 > C16H14O2 > 238 > 4-Methoxychalcone p-Methoxyphenyl styryl ketone Phenyl p-methoxystyryl ketone 4'-Methoxybenzylideneacetophenone 3-(4-Methoxyphenyl)-1-phenyl-2-propen-1-one 2-Propen-1-one, 3-(4-methoxyphenyl)-1-phenyl- Chalcone, 4-methoxy- $$$$ NSC 18334 CML DOM 04181610402D 59 65 0 0 0 0 0 0 0 0999 V2000 -22.8337 -19.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.9366 -18.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.9366 -12.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9366 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -19.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5347 -18.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5347 -17.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9366 -17.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0395 -15.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2176 -4.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2534 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7306 -2.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8432 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 39 2 0 0 0 0 2 38 1 0 0 0 0 2 42 1 0 0 0 0 3 34 1 0 0 0 0 3 42 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 29 1 0 0 0 0 5 37 1 0 0 0 0 6 28 1 0 0 0 0 6 32 1 0 0 0 0 27 7 1 1 0 0 0 7 32 1 0 0 0 0 8 25 2 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 59 1 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 21 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 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 6 0 0 0 18 23 1 0 0 0 0 18 46 1 1 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 27 1 0 0 0 0 24 58 1 0 0 0 0 26 57 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 44 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 45 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 47 48 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > 18334 > 34044-10-5 > 81421 > C42H53NO16 > 828 > NSC 18334 NSC 267694 CINERUBIN A CINERUBIN A Cinerubine A Rhodirubin C WLN: L E6 C666 BV MVT&&&J DQ HQ H2 IVQ OQ RQ FO- FT6OTJ B1 DN1&1 CO- FT6OTJ B1 DQ CO- FT6O CVTJ B1 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-.alpha.-L-lyxo-hexopyranosyl]-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosy- 1-Naphthacenecarboxylic acid, 1-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-(2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-.alpha.-L-lyxo-hexopyranosyl-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-, methyl ester (1R-(1.alpha.,2.beta.,4.beta.))- 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-.alpha.-L-lyxo-hexopyranosyl]-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-, methyl ester,[1R-(1.alpha.,2.beta.,4.beta.)]- $$$$ NSC 23878 CML DOM 04181610402D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.0245 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4953 10.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4953 8.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3770 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 23878 > 3155-57-5 > 85642, 93576863 > C15H16O5 > 276 $$$$ NSC 32944 CML DOM 04181610402D 36 39 0 0 0 0 0 0 0 0999 V2000 7.2452 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1938 9.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 14 3 1 1 0 0 0 17 3 1 6 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 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 26 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 35 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 16 29 1 6 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 22 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 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 M END > 32944 > 5853-29-2 > 543856 > C28H38N2O4.2ClH > 540 > (-)-CEPHAELINE, DIHYDROCHLORIDE Emetan-6'-ol, 7',10,11-trimethoxy-, dihydrochloride (-)-Cephaeline, dihydrochloride $$$$ NSC 36508 CML DOM 04181610402D 34 40 0 0 0 0 0 0 0 0999 V2000 -0.9116 -7.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -8.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -10.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -10.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -12.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -12.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -7.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -9.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 -10.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 -11.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 -8.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5268 -10.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -7.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 -8.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 -9.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -6.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 -8.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 -7.7518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -5.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 -6.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4624 -6.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -4.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7743 -4.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 -3.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 -3.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 -2.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2009 -4.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -1.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 -1.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -14.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 -12.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -7.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -4.7407 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 47147 CML DOM 04181610402D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.2594 -6.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 -7.3613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -4.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 -4.7174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 -0.0886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -2.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -1.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -3.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -4.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -6.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -6.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 -7.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -8.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -9.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -8.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -4.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 -2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9091 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0548 2.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 3.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 1.5976 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 17 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 26 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 9 20 2 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 11 18 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 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 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 > 47147 > 82-89-3 > 26732718 > C20H25N3O > 323 > PRODIGIOSIN Prodigiosin Prodigiosine 2,2'-bi-1H-Pyrrole, 4-methoxy-5-[(5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl]- 2,2'-Bi-1H-pyrrole, 4-methoxy-5-[(5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl]- 2,2'-Bipyrrole, 4-methoxy-5-[(5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl]- 2,2'-Bipyrrole, 4-methoxy-5-[(5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl]- $$$$ NSC 67392 CML DOM 04181610402D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.8653 2.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 2.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 -1.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 -0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 -1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 -0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3062 0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 0.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 4 2 1 1 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 6 0 0 0 6 13 1 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 67392 > 471-15-8 > 112076, 99355758 > C10H16O > 152 > THUJONE Isothujone cis-Thujone d-Isothujone Thujone, (+)- .beta.-Thujone (+)-Isothujone d-.beta.-Thujone Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1.alpha.,4.beta.,5.alpha.)]- 3-Thujanone, (1S,4S,5R)-(+)- $$$$ NSC 81463 CML DOM 04181610402D 33 37 0 0 0 0 0 0 0 0999 V2000 -8.9463 5.0610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4098 3.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 6.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 4.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9463 7.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5564 8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0482 9.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8280 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9299 7.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3198 6.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4217 7.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0318 9.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 0.2745 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- $$$$ NSC 8519 CML DOM 04181610402D 19 21 0 0 0 0 0 0 0 0999 V2000 -7.5354 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -3.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8344 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8344 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1334 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 8519 > 82-02-0 > 74206 > C14H12O5 > 260 > Khell Eskel Keloid Kellin Norkel Kelicor Kelamin Amiptan KHELLIN Kellina $$$$ NSC 26271 CML DOM 04181610402D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7941 5.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 3.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 6.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 7.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 8.8047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 4.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 4.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 5.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6674 4.8842 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 3.8911 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 2.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 2.5790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 26271 > 50-18-0 > 87150 > C7H15Cl2N2O2P > 261 > Cyclophosphamide Cytoxan Neosar Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester Mitoxan Enduxan Endoxan Genoxal Procytox (-)-Cyclophosphamide $$$$ NSC 42038 CML DOM 04181610402D 21 23 0 0 0 0 0 0 0 0999 V2000 3.0878 5.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 8.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 7.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 10.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 8.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 7.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 6.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 7.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 6.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 6.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 5.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 5.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9731 4.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 3.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 4.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 3.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 5.9244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 4.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 7.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 3.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 7.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 7 3 1 1 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 6 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 M END > 42038 > 1618-82-2 > 96709, 87335836 > C15H19NO3 > 261 > SANTONINE, OXIME Naphtho[1,2-b]furan-2,8(3H,9bH)-dione, 3a,4,5,5a-tetrahydro-3,5a,9-trimethyl-, 8-oxime, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]- Eudesma-1,4-dien-12-oic acid, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, oxime, (11S)- $$$$ NSC 76022 CML DOM 04181610402D 31 33 0 0 0 0 0 0 0 0999 V2000 -2.8996 -11.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -8.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -17.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -14.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -10.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -11.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -11.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -10.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -12.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -12.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -13.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -13.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 -12.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -13.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -14.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -14.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -15.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 -15.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 -4.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -2.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 -1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4977 -12.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7967 -13.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -8.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -8.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -6.5222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -5.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -5.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -13.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -12.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 8 2 0 0 0 0 3 17 2 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 8 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 10 12 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 14 23 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 19 21 2 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 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 M END > 76022 > 74578-01-1 > 117389 > C20H19NO6.C2H4O2 > 429 > THASPINE, ACETATE Thaspine, acetate $$$$ NSC 122224 CML DOM 04181610402D 48 48 0 0 0 0 0 0 0 0999 V2000 0.1836 4.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 9.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 8.4588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 5.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 3.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 10.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 5.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 6.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0514 6.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3293 10.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2425 11.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9646 7.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 9.0614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2168 11.4414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2780 9.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 9.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 8.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 9.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4162 9.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7296 11.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8165 10.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7908 10.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8777 8.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 8.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4774 7.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 7.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 5.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 8.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0766 4.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 3.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 2.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 2.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 11.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5259 5.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9565 5.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 4.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4517 7.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5386 6.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9389 7.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1556 13.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 13.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 12.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 14.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 12.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 4 5 1 0 0 0 0 6 16 2 0 0 0 0 7 28 2 0 0 0 0 8 26 1 0 0 0 0 8 28 1 0 0 0 0 9 27 2 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 11 21 2 0 0 0 0 12 13 1 0 0 0 0 13 25 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 48 1 0 0 0 0 15 24 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 37 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 24 25 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 38 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 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 M END > 122224 > 416004 > C33H58N4O8 > 639 > SPORIDESMOLIDE I Sporidesmolide I $$$$ NSC 177858 CML DOM 04181610402D 62 67 0 0 0 0 0 0 0 0999 V2000 1.4834 3.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 5.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 7.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 1.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9787 3.9394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 2.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 6.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 6.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 2.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8758 3.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1748 5.4393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0138 7.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2790 -2.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4608 4.6893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9608 4.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7452 2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 5.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8758 6.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6794 7.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2895 6.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1876 7.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 5.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 6.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3476 6.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8099 6.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 6.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 5.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 3.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 3.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 3.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8099 3.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3475 3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1748 3.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 3.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6139 -1.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8739 -2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7991 -3.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4643 -4.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2043 -3.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 12.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1631 12.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 11.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 10.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6840 9.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8331 10.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 10.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 0.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2776 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 0.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 7.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2087 -1.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0627 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0138 1.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7148 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0496 1.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7452 7.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2284 6.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 2 30 1 0 0 0 0 3 23 2 0 0 0 0 4 31 2 0 0 0 0 5 31 1 0 0 0 0 5 36 1 0 0 0 0 5 6 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 55 1 0 0 0 0 8 17 2 0 0 0 0 9 35 2 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 20 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 12 24 2 0 0 0 0 13 37 2 0 0 0 0 13 41 1 0 0 0 0 14 25 1 0 0 0 0 14 32 1 0 0 0 0 14 15 1 0 0 0 0 16 32 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 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 24 25 1 0 0 0 0 25 61 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 29 30 1 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 33 58 1 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 36 49 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 39 2 0 0 0 0 38 56 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 42 43 2 0 0 0 0 42 47 1 0 0 0 0 42 48 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 49 50 2 0 0 0 0 49 54 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 61 62 1 0 0 0 0 M END > 177858 > 446361 > C43H49N7O10 > 824 > Staphylomycin S Staphylomycin S1 Antibiotic 1754Z3B N-[(3-Hydroxy-2-pyridinyl)carbonyl]-L-threonyl- D-2-aminobutanoyl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo- L-2-piperidinecarbonyl-L-2-phenylglycine .rho.-lactone Glycine, N-[(3-hydroxy-2-pyridinyl)carbonyl]-L-threonyl- D-2-aminobutanoyl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-2-piperidinecarbonyl-L-2-phenyl-, .rho.-lactone VirginiamycinVirginiamycin S1 $$$$ NSC 285116 CML DOM 04181610402D 113122 0 0 0 0 0 0 0 0999 V2000 0.2545 6.4985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 7.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 7.8895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 6.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 7.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 7.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 6.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 5.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 5.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 4.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 5.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 6.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 7.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 7.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 5.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 5.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 6.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3905 5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 6.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 7.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 3.7865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4946 2.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 2.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 3.7865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 2.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 1.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 -0.1524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 1.3095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -0.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 -2.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -2.3714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 -2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -3.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -3.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 0.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -3.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4095 -4.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -3.8894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 -4.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8616 -5.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0585 -5.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4095 -6.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 -5.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 -5.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -5.5484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -4.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -6.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -3.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 -4.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3855 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 -3.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 -4.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -3.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 -2.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -3.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -4.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 -1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -1.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 0.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 0.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -0.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 1.4865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 2.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 1.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 -2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -3.1163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 -3.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -3.1163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 -4.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 -5.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 -4.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 -3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3014 -4.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 -3.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 -2.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6794 -4.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -4.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 -3.2923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2983 -1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6313 -2.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 3.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9573 3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 4.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 5.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 3.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 3.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 5.0855 0.0000 O 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 3 1 0 0 0 0 2 13 1 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 4 11 1 0 0 0 0 5 7 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 10109 1 0 0 0 0 10112 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17113 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 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 27 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 82 1 0 0 0 0 33 34 1 0 0 0 0 33 82 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 50 1 0 0 0 0 43 44 1 0 0 0 0 43 46 1 0 0 0 0 44 45 2 0 0 0 0 44 49 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 55 1 0 0 0 0 49 53 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 56 60 2 0 0 0 0 56 62 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 61 64 2 0 0 0 0 63 65 2 0 0 0 0 63 67 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 66 69 2 0 0 0 0 68 70 2 0 0 0 0 68 73 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 71 74 1 0 0 0 0 72 75 2 0 0 0 0 72 83 1 0 0 0 0 76 77 1 0 0 0 0 76 81 1 0 0 0 0 76 82 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 78 89 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 83 1 0 0 0 0 81 84 1 0 0 0 0 84 85 1 0 0 0 0 84 88 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 87107 1 0 0 0 0 89 90 1 0 0 0 0 89 93 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 94 95 2 0 0 0 0 94103 1 0 0 0 0 96 97 1 0 0 0 0 96 98 2 0 0 0 0 96103 1 0 0 0 0 97 99 2 0 0 0 0 97104 1 0 0 0 0 100101 1 0 0 0 0 100102 2 0 0 0 0 100104 1 0 0 0 0 101105 2 0 0 0 0 101106 1 0 0 0 0 107108 2 0 0 0 0 107112 1 0 0 0 0 109110 1 0 0 0 0 109111 1 0 0 0 0 M END > 285116 > 12656-09-6 > 571338, 92764142 > C71H81N19O18S5 > 1649 > SIOMYCIN A Thiostrepton,1-Valine-2-(2,3-didehydroalanine)- Thiostrepton, 1-valine-2-(2,3-didehydroalanine)- $$$$ NSC 333856 CML DOM 04181610402D 96105 0 0 0 0 0 0 0 0999 V2000 -22.0273 -12.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.6391 -11.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9381 -10.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.1391 -11.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9381 -11.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.3641 -9.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.2372 -9.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9152 -9.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8400 -11.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.2371 -12.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.6881 -13.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.5362 -10.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9405 -8.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.7794 -10.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.0900 -13.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.7502 -14.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.5362 -11.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.6881 -14.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.8352 -9.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5389 -13.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7910 -12.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0900 -14.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.1370 -15.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9381 -16.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.1343 -10.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4919 -13.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7910 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7910 -15.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8400 -16.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.9987 -17.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.6390 -16.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1929 -12.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4919 -14.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0900 -10.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4919 -10.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7793 -17.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.1390 -16.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.6105 -18.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8939 -13.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1929 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.1616 -18.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.6712 -19.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5948 -12.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8939 -10.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7734 -20.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.2829 -21.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5948 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2958 -13.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.4139 -19.8105 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -20.9130 -21.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8340 -21.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.3436 -22.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2958 -10.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 -12.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2832 -18.3162 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -19.1852 -20.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.4458 -22.9539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2958 -8.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6977 -13.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.5065 -24.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 -8.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6977 -10.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.1182 -25.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.9554 -23.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 -6.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6977 -8.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1789 -26.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6977 -5.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 -8.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -10.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 -12.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6977 -4.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 -6.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -5.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -6.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -5.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -8.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -6.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -8.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -5.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -8.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -10.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -8.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -10.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -11.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -12.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -12.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -13.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -13.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -14.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -15.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -6.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -26.2274 -14.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 5 1 0 0 0 0 11 5 1 0 0 0 0 12 7 1 0 0 0 0 13 8 2 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 10 1 0 0 0 0 18 11 2 0 0 0 0 19 12 1 0 0 0 0 20 15 1 0 0 0 0 21 15 1 0 0 0 0 22 15 1 0 0 0 0 23 18 1 0 0 0 0 24 18 1 0 0 0 0 25 19 2 0 0 0 0 26 21 1 0 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 29 22 1 0 0 0 0 30 24 1 0 0 0 0 31 24 1 0 0 0 0 32 26 1 0 0 0 0 33 26 1 0 0 0 0 34 27 1 0 0 0 0 35 27 1 0 0 0 0 36 29 1 0 0 0 0 37 29 2 0 0 0 0 38 30 1 0 0 0 0 39 32 1 0 0 0 0 40 32 1 0 0 0 0 41 38 1 0 0 0 0 42 38 1 0 0 0 0 43 39 1 0 0 0 0 44 40 1 0 0 0 0 45 41 1 0 0 0 0 46 42 1 0 0 0 0 47 43 1 0 0 0 0 48 43 1 0 0 0 0 49 45 1 0 0 0 0 50 45 1 0 0 0 0 51 45 1 0 0 0 0 52 46 1 0 0 0 0 53 47 1 0 0 0 0 54 48 1 0 0 0 0 55 49 1 0 0 0 0 56 49 2 0 0 0 0 57 51 1 0 0 0 0 58 53 1 0 0 0 0 59 53 1 0 0 0 0 60 54 1 0 0 0 0 61 57 1 0 0 0 0 62 58 1 0 0 0 0 63 59 1 0 0 0 0 64 61 1 0 0 0 0 65 61 2 0 0 0 0 66 62 1 0 0 0 0 67 62 1 0 0 0 0 68 63 1 0 0 0 0 69 64 1 0 0 0 0 70 66 1 0 0 0 0 71 67 1 0 0 0 0 72 68 1 0 0 0 0 73 68 2 0 0 0 0 74 70 1 0 0 0 0 75 70 1 0 0 0 0 76 75 1 0 0 0 0 77 76 1 0 0 0 0 78 77 1 0 0 0 0 79 77 1 0 0 0 0 80 78 1 0 0 0 0 81 79 1 0 0 0 0 82 80 1 0 0 0 0 83 80 1 0 0 0 0 84 81 1 0 0 0 0 85 83 1 0 0 0 0 86 85 1 0 0 0 0 87 86 1 0 0 0 0 88 86 1 0 0 0 0 89 87 1 0 0 0 0 90 88 1 0 0 0 0 91 89 1 0 0 0 0 92 89 1 0 0 0 0 93 92 1 0 0 0 0 8 6 1 0 0 0 0 17 12 2 0 0 0 0 33 28 2 0 0 0 0 37 31 1 0 0 0 0 40 35 1 0 0 0 0 51 46 1 0 0 0 0 59 54 1 0 0 0 0 75 71 1 0 0 0 0 83 81 1 0 0 0 0 92 90 1 0 0 0 0 93 94 1 0 0 0 0 82 95 1 0 0 0 0 16 96 1 0 0 0 0 M CHG 2 49 1 55 -1 M END > 333856 > 575022 > C67H96N2O24.Na > 1337 > NSC 329083 Tetrocarcin A, sodium salt Antlermicin A, monosodium salt $$$$ NSC 401005 CML DOM 04181610402D 26 31 0 0 0 0 0 0 0 0999 V2000 -9.1239 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1239 -8.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8249 -9.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5259 -8.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5259 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8249 -6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -8.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 -8.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -9.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 -10.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 -10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 -9.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 -4.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 -6.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8249 -4.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8249 -10.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 -11.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 -6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 -4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -3.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 -4.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 -3.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 -2.1150 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 1 0 0 0 0 3 17 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 16 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 19 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 11 18 2 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 401005 > 1404-23-5 > 472002 > C21H22O5 > 354 > PLEUROTIN Pleurotine 2H-5,12d-Ethanofuro[4',3',2':4,10]anthra[9,1-bc]oxepin-2,9,12-trione, 2a,3,4,4a,5,6,7,8a,12b,12c-decahydro-6-methyl- Pleurotin $$$$ NSC 2802 CML DOM 04181610402D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7331 -4.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -6.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 -4.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 -6.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2937 -7.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 -6.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 -8.6404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -7.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -3.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 -2.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -5.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 -6.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 2802 > 28664-02-0 > 69398, 89852878 > C9H14O4 > 186 > PINIC ACID Pinic acid Cyclobutaneacetic acid, 3-carboxy-2,2-dimethyl- Cyclobutaneacetic acid, 3-carboxy-2,2-dimethyl- $$$$ NSC 6832 CML DOM 04181610402D 11 12 0 0 0 0 0 0 0 0999 V2000 -3.1449 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 -0.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0420 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 -1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0420 -1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5192 -0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5550 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 -3.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 M END > 6832 > 5480-12-6 > 72788 > C10H14O > 150 > dl-Verbenone VERBENONE,(DL) $$$$ NSC 8797 CML DOM 04181610402D 34 37 0 0 0 0 0 0 0 0999 V2000 -2.3305 3.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 5.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 8.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 5.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6303 10.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 11.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 10.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 9.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 8.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 8.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 9.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 8.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 6.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 6.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 6.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 6.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2276 4.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 8.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 11.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 10.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 10.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 11.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3465 13.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4255 14.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 15.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8674 14.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 1 0 0 0 15 2 1 6 0 0 0 16 3 1 1 0 0 0 14 4 1 6 0 0 0 5 6 1 1 0 0 0 5 8 1 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 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 9 29 1 1 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 6 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 17 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 21 1 0 0 0 0 17 26 1 1 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 1 0 0 0 0 21 24 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 6 0 0 0 30 31 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 M END > 8797 > 83-44-3 > 74413 > C24H40O4 > 393 > Degalol Droxolan Pyrochol Septochol Cholorebic Cholerebic Choleic acid Deoxycholic acid Desoxycholic acid Deoxycholatic acid $$$$ NSC 14664 CML DOM 04181610402D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.5105 -3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 -4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 -5.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 -6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -4.5655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 -6.8155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -6.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -4.1020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -2.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 -6.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 -2.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 4 2 0 0 0 0 3 9 1 0 0 0 0 3 8 2 0 0 0 0 4 8 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > 14664 > 69-89-6 > 540766 > C5H4N4O2 > 152 > Xan Xanthin XANTHINE Isoxanthine Xanthic oxide Pseudoxanthine 2,6-Dioxopurine 1H-Purine-2,6-diol Purine-2,6(1H,3H)-dione 9H-Purine-2,6(1H,3H)-dione $$$$ NSC 20103 CML DOM 04181610402D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 20103 > 149-91-7 > 82806 > C7H6O5 > 170 > GALLIC ACID Gallic acid Gallic acid, tech. 3,4,5-Trihydroxybenzoic acid WLN: QVR CQ DQ EQ Benzoic acid, 3,4,5-trihydroxy- $$$$ NSC 27425 CML DOM 04181610402D 12 11 0 0 0 0 0 0 0 0999 V2000 -5.0789 -0.3087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7451 -0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 -2.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 2.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 -0.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > 27425 > 372-75-8 > 87904 > C6H13N3O3 > 175 > Cit Sitrulline Citrulline L-Citrulline L-Cytrulline CITRULLINE,(L) .delta.-Ureidonorvaline N5-Carbamoyl-L-ornithine N.delta.-Carbamylornithine N(.delta.)-Carbamylornithine $$$$ NSC 35550 CML DOM 04181610402D 31 32 0 0 0 0 0 0 0 0999 V2000 -4.1716 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 -11.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 -9.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 -11.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 -11.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -11.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 -13.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9659 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9659 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 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 28 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 27 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 11 23 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 13 25 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 17 20 1 0 0 0 0 20 21 2 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 1 0 0 0 0 M END > 35550 > 92568, 99355653 > C20H23NO4.C2H2O4 > 431 > 3,4-Dihydropapaverine oxalate PAPAVERINE,3,4-DIHYDRO-,OXALATE Papaverine, 3,4-dihydro-, oxalate $$$$ NSC 43871 CML DOM 04181610402D 10 11 0 0 0 0 0 0 0 0999 V2000 4.3376 1.4393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 -1.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7865 -1.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -2.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -0.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 2.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 -2.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 43871 > 135-97-7 > 98168 > C8H15NO > 141 > PSEUDOTROPINE Pseudotropine Pseudotropanol 3.beta.-Tropanol 3-Pseudotropanol 8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, exo- 1.alpha.H,5.alpha.H-Tropan-3.beta.-ol $$$$ NSC 59258 CML DOM 04181610402D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.4903 -3.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -4.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -4.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -6.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -6.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -6.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 -3.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 -6.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -8.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 -4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 -3.6652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -6.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 6 0 0 0 3 4 1 0 0 0 0 3 10 1 1 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 1 0 0 0 6 9 1 1 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 59258 > 107564 > C7H12O6 > 192 > QUINIC ACID Quinic acid $$$$ NSC 72862 CML DOM 04181610402D 32 38 0 0 0 0 0 0 0 0999 V2000 7.4328 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6030 3.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9786 3.1479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9020 1.8327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0336 5.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 7.8174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5572 2.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 7.9739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1391 4.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3431 8.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6122 5.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5476 4.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1797 7.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3008 5.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3366 6.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6580 5.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6792 6.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3724 5.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2522 4.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 5.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 6.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 5.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 3.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 3.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6425 4.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 2.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2917 3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5440 3.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5837 1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2339 2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 5.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 30 2 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 2 30 1 0 0 0 0 19 3 1 1 0 0 0 27 4 1 6 0 0 0 25 5 1 6 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 15 8 1 6 0 0 0 18 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 16 14 1 1 0 0 0 15 16 1 0 0 0 0 15 17 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 18 25 1 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > 72862 > 509-36-4 > 115361, 99355761 > C22H24N2O3 > 364 > COLUBRINE, BETA 2-Methoxy strychnine Strychnine, 2-methoxy- Strychnidin-10-one, 2-methoxy- .beta.-Colubrine $$$$ NSC 86005 CML DOM 04181610402D 42 47 0 0 0 0 0 0 0 0999 V2000 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8515 5.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8157 4.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 6.7500 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 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 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 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 26 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 27 2 0 0 0 0 11 12 2 0 0 0 0 11 35 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 18 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 17 36 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 29 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 23 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 86005 > 123029 > C29H31NO12 > 586 > U-24489 NOGALAROL Nogalamycin compound A Compound A from Nogalamycin Compound A from nogalamycin $$$$ NSC 5113 CML DOM 04181610402D 31 34 0 0 0 0 0 0 0 0999 V2000 0.9240 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 5.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 -0.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 11.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 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 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 12 31 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 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 2 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 26 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 28 1 0 0 0 0 M END > 5113 > 572-03-2 > 71273, 92763926 > C25H24O6 > 420 > POMIFERIN $$$$ NSC 15780 CML DOM 04181610402D 33 35 0 0 0 0 0 0 0 0999 V2000 -10.4772 1.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4772 -1.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4642 -4.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 -4.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2272 2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7272 2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4772 1.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7272 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2272 0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4772 4.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2272 5.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4772 4.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9772 1.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4772 -1.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -5.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -6.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 -6.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 -5.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -4.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9153 -7.0558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 6 5 1 1 0 0 0 6 26 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 17 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 21 1 0 0 0 0 12 13 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 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 18 19 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 32 33 3 0 0 0 0 M END > 15780 > 29883-15-6 > 79569 > C20H27NO11 > 457 > AMYGDALIN AMYGDALIN D-Amygdalin Amygdaloside (R)-Amygdalin Mandelonitrile-.beta.-gentiobioside D(-)-Mandelonitrile-.beta.-D-gentiobioside Benzeneacetonitrile, .alpha.-((6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranosyl)oxy)-, (R)- Benzeneacetonitrile, .alpha.-[(6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranosyl)oxy]-, (R)- Amygdalin $$$$ NSC 32979 CML DOM 04181610402D 25 28 0 0 0 0 0 0 0 0999 V2000 9.3493 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9474 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9474 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 18 1 0 0 0 0 3 5 2 0 0 0 0 4 8 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 17 1 0 0 0 0 10 14 1 0 0 0 0 11 20 1 0 0 0 0 12 20 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END > 32979 > 475-67-2 > 91274 > C20H23NO4 > 341 > Luteanin Izokoridin Artabotrin Artabotrine Isocorydine ISOCORYDINE d-Isocorydine S-(+)-Isocorydine L-(+)-Isocorydine (+)-(S)-Isocorydine $$$$ NSC 62709 CML DOM 04181610402D 40 44 0 0 0 0 0 0 0 0999 V2000 -4.1716 -13.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 -6.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -5.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -5.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -13.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -16.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -16.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 -4.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 1 16 1 0 0 0 0 2 17 2 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 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 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 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 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 18 24 1 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 33 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 33 34 2 0 0 0 0 33 35 1 0 0 0 0 37 38 1 0 0 0 0 M END > 62709 > 15964-31-5 > 109738 > C28H27N5O7 > 546 > IPAS NSC-62709 Imidazoquinoline THOS Streptonigrin Streptonigrin tetrahydrooxime Isopropylideneazastreptonigrin Isopropylidine azastreptonigrin STREPTONIGRIN-AZA, ISOPROPYLIDENE Azastreptonigrin, isopropylidene- Streptonigrin, tetrahydro-, pseudooxime $$$$ NSC 96911 CML DOM 04181610402D 20 22 0 0 0 0 0 0 0 0999 V2000 -5.9462 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 16 1 0 0 0 0 2 12 2 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 5 18 2 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 7 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 96911 > 1086-80-2 > 401237 > C12H10N4O2 > 242 > Lumichrome Riboflavin lumichrome 7,8-Dimethylalloxazine Benzo[g]pteridine-2,4(1H,3H)-dione, 7,8-dimethyl- Alloxazine, 7,8-dimethyl- $$$$ NSC 153858 CML DOM 04181610402D 51 54 0 0 0 0 0 0 0 0999 V2000 -0.6665 8.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 7.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 6.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 11.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 10.5390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1805 2.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0027 7.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2595 3.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6494 5.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 5.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 4.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 6.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5935 7.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 9.8850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8143 9.1358 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9999 14.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2990 13.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 13.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 12.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 12.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 11.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 9.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4137 12.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 9.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9055 12.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0202 11.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5320 11.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 7.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3137 6.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0202 10.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 11.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6128 6.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 7.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9210 7.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2201 8.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7119 8.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 9.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 5.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 3.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 2.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 4.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4730 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5433 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 11.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 12.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 13.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 8.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6881 15.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5156 9.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3905 12.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5473 14.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 37 2 0 0 0 0 2 28 1 0 0 0 0 2 37 1 0 0 0 0 28 3 1 6 0 0 0 4 5 1 0 0 0 0 5 22 1 0 0 0 0 5 37 1 0 0 0 0 6 8 1 0 0 0 0 6 39 1 0 0 0 0 6 43 1 0 0 0 0 33 7 1 0 0 0 0 32 7 1 1 0 0 0 8 11 1 1 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 34 12 1 6 0 0 0 13 36 2 0 0 0 0 14 31 1 0 0 0 0 14 36 1 0 0 0 0 14 49 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 23 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 1 0 0 0 0 21 45 1 6 0 0 0 22 24 1 0 0 0 0 22 44 1 6 0 0 0 23 27 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 29 38 1 6 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 47 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 45 46 1 0 0 0 0 50 51 1 0 0 0 0 M END > 153858 > 35846-53-8 > 92763419 > C34H46ClN3O10 > 692 > MTS Maysanine Maytansin MAYTANSINE NSC 153858 MAYTANSINE MAYTANSINE Maitansine Maytansine Alanine, N-acetyl-N-methyl-, 6-ester with 11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1(10,24).0(3,5)]hexacosa-10,12,14[26],16,18-pentaene-8,23-dione $$$$ NSC 255109 CML DOM 04181610402D 45 46 0 0 0 0 0 0 0 0999 V2000 -2.3413 -7.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -6.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 -7.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -5.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -6.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -8.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 -4.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -5.7633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 -7.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -5.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 -8.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 -6.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 -4.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -7.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 -10.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8046 -6.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -7.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -11.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 -8.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2596 -7.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 -12.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 -11.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 -9.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -12.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 -9.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -12.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 -10.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -13.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -12.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -10.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0324 -13.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -9.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 -12.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 -14.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 -10.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 -12.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -14.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1518 -15.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 -15.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 -4.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -6.2189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 -8.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 -9.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3133 -16.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3626 -14.1589 0.0000 H 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 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 7 10 1 0 0 0 0 31 33 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 25 43 1 0 0 0 0 38 44 1 0 0 0 0 38 45 1 0 0 0 0 M END > 255109 > 64202-81-9 > 569254, 92764131 > C28H39N3O8 > 546 > GELDANAMYCIN ANALOG 17-Aminodemethoxygeldanamycin 17-Amino-17-demethoxygeldanamycin Geldanamycin, 17-amino-17-demethoxy- $$$$ NSC 325014 CML DOM 04181610402D 26 27 0 0 0 0 0 0 0 0999 V2000 -9.2942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9952 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5568 -6.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5933 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6961 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6961 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 -4.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1375 -3.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 -2.4200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8483 -3.3086 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4077 -7.0359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6701 -5.8191 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.))- $$$$ NSC 369397 CML DOM 04181610402D 20 23 0 0 0 0 0 0 0 0999 V2000 -3.7820 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 2.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 2.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 4.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3801 1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 1.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 4.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 4.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3801 4.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 5.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6791 2.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2122 6.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6405 6.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6791 4.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 6.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 7.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 7.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9781 4.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 8.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 8 9 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 369397 > 63968-64-9 > 577180 > C15H22O5 > 282 > Qinghaosu Artemisinine $$$$ NSC 824 CML DOM 04181610402D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9580 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 -0.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 -1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 -1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 2.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 3.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 2.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 -2.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -3.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 1 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 6 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 824 > 67701 > C10H16O4 > 200 > CAMPHORIC ACID (+)-Camphoric acid $$$$ NSC 5036 CML DOM 04181610402D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.5105 -3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 -5.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 -4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 -6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 -6.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -4.5655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 -6.8155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 -2.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -4.1020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -6.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 -3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 -8.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -2.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 3 10 1 0 0 0 0 3 4 2 0 0 0 0 4 11 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > 5036 > 58-08-2 > 71207 > C8H10N4O2 > 194 > Stim Thein Nodaca No-Doz Theine Caffine Cafamil Cafecon Cafeina Caffein $$$$ NSC 7616 CML DOM 04181610402D 12 11 0 0 0 0 0 0 0 0999 V2000 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 7616 > 499-12-7 > 73450 > C6H6O6 > 174 > Aconitic acid Citridic acid ACONITIC ACID Achilleic acid Equisetic acid Achilleaic acid Citridinic acid Pyrocitric acid Glutaconic acid, 3-carboxy- 2-Pentenedioic acid, 3-carboxy- $$$$ NSC 11905 CML DOM 04181610402D 18 19 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 11905 > 84-79-7 > 76734 > C15H14O3 > 242 > Lapachol LAPACHOL NSC 11905 Taigu Wood C.I. 75490 Greenhartin Taiguic acid Lapachol Wood Bethabarra Wood Ipe-tobacco Wood $$$$ NSC 18805 CML DOM 04181610402D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7449 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 -4.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -5.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -2.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -1.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -5.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -4.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -2.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 -7.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 -7.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 -8.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 18805 > 672-76-4 > 81804, 99355718 > C10H12O2 > 164 > THUJAPLICIN, ALPHA .gamma.-Thujaplicin .gamma.-Thujaplicine 5-Isopropyltropolone WLN: L7VJ BQ EY1&1 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)- 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl- $$$$ NSC 24819 CML DOM 04181610402D 32 36 0 0 0 0 0 0 0 0999 V2000 -8.0159 10.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 12.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 9.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 5.8909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 6.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 4.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2159 11.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 9.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 7.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 8.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 9.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 11.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 7.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 8.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 10.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 5.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 7.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9792 8.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0159 12.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 6.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2508 6.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 4.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 3.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1325 5.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5224 3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6243 5.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2344 6.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 12.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4040 2.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8958 2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 2.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 2.0222 0.0000 C 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 12 1 0 0 0 0 2 19 1 0 0 0 0 10 3 1 6 0 0 0 13 4 1 1 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 14 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 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 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 17 20 1 6 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 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > 24819 > 518-29-6 > 86164, 92763398 > C22H22O8 > 414 > PELTATIN B PELTATIN B .beta.-Peltatin .beta.-Peltatin A Naphtho[2,3-d]-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-9-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-, .gamma.-lactone Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.)]- .alpha.-Peltalin A $$$$ NSC 32984 CML DOM 04181610402D 27 30 0 0 0 0 0 0 0 0999 V2000 -4.7518 -6.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -8.5118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 -2.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -4.0941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -4.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -3.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 -4.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -6.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -5.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 -7.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 -7.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -8.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9721 -9.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5822 -10.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 -7.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 -10.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7005 -11.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2087 -11.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -10.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 -8.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -2.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0740 -10.6661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6841 -12.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3106 -13.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8024 -13.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 -9.7253 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 36693 CML DOM 04181610402D 26 29 0 0 0 0 0 0 0 0999 V2000 -9.7721 5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7721 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4730 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1740 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8821 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4049 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8036 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 -2.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -1.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0711 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1740 2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 6.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 4.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6631 6.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4372 1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1740 5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4730 5.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0848 7.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5848 7.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 5.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7910 8.4749 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 50131 CML DOM 04181610402D 33 35 0 0 0 0 0 0 0 0999 V2000 9.2118 -0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 -0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -3.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -3.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -3.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2118 -3.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 -3.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2118 -5.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -6.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -6.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -7.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -7.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2118 -8.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -0.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -3.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -3.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6138 -8.4553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -7.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2118 0.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2118 -9.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -10.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0239 -0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5011 -0.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8099 -3.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1089 -3.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8099 -5.4553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8099 -8.4553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 -7.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9881 -1.9658 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 23 1 0 0 0 0 2 6 1 0 0 0 0 2 26 1 0 0 0 0 2 33 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 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 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 8 19 1 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 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 24 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 24 25 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 31 32 1 0 0 0 0 M END > 50131 > 102022, 89854699 > C23H28O10 > 464 > NAPHTHOIC ACID, 1,2,3,4-TETRAHYDRO-3,4-DIHYDROXY-3- $$$$ NSC 69187 CML DOM 04181610402D 22 25 0 0 0 0 0 0 0 0999 V2000 -13.9072 -0.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2844 1.6454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8209 3.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0101 1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7110 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3091 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6081 1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9072 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7110 -0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3091 -0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0100 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2844 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4027 0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 -2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6743 -2.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6081 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0101 3.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0100 -2.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 -3.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 -3.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 69187 > 10371-86-5 > 113202, 26666180 > C18H16N2O > 276 > AT 181 ICI 180 base B 656501K003 B 656501 K003 Methoxyelliptione Methoxyellipticine 9-Methoxyellipticine ELLIPTICINE, 9-METHOXY Ellipticine, 9-methoxy- 6H-Pyrido[4,3-b]carbazole, 9-methoxy-5,11-dimethyl- $$$$ NSC 83433 CML DOM 04181610402D 24 28 0 0 0 0 0 0 0 0999 V2000 -2.9198 -1.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -1.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 1.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -1.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 0.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 0.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 -1.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 1.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 17 2 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 M END > 83433 > 33044-74-5 > 121612, 99355767 > C19H20O5 > 328 > (-)-Bruceol 2,4-Ethano-2H,9H-dipyrano[4,3,2-de:3',2'-g][1]benzopyran-9-one, 3,3a,4,5-tetrahydro-3-hydroxy-2,5,5-trimethyl-, [2R-(2.alpha.,3.beta.,3a.beta.,4.alpha.)]- Bruceol $$$$ NSC 9665 CML DOM 04181610402D 22 24 0 0 0 0 0 0 0 0999 V2000 1.0245 6.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 4.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 8.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 5.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 6.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 7.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 6.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 7.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 7.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 8.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3647 8.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8777 10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 7.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 8 1 1 1 0 0 0 7 2 1 6 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 6 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 6 0 0 0 11 12 1 0 0 0 0 12 14 1 6 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 9665 > 75071, 121286612 > C16H26O4 > 282 > Gelcohol Alcohol-I from Fumagillin Alcohol-I from fumagillin Alcohol-I from funagillin FUMAGILLIN, ALCOHOL I ORIGIN 1-Oxaspiro[2.5]octan-6-ol, 4-(2,3-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy- $$$$ NSC 26326 CML DOM 04181610402D 18 20 0 0 0 0 0 0 0 0999 V2000 5.9123 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 -4.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -4.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 1.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 -4.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 0.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4613 -6.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 -5.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 3 16 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > 26326 > 4707-32-8 > 87198 > C15H14O3 > 242 > LAPACHONE, BETA .beta.-Lapachone 2H-Naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl- 2H-Naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl- $$$$ NSC 45383 CML DOM 04181610402D 37 40 0 0 0 0 0 0 0 0999 V2000 4.8211 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 14.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 14.8995 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 10 2 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 6 8 2 0 0 0 0 6 35 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 36 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 34 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 36 37 1 0 0 0 0 M END > 45383 > 3930-19-6 > 99123, 26732715 > C25H22N4O8 > 506 > Streptonigrin STP Nigrin NSC 45383 NSC-45383 5278 R. P. AO50165L302 Bruneomycin A 050165L302 STREPTONIGRIN $$$$ NSC 82151 CML DOM 04181610402D 39 42 0 0 0 0 0 0 0 0999 V2000 -11.1423 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -9.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -10.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -9.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -10.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -8.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -7.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1341 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 -1.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 -3.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8947 -11.5586 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 26 1 0 0 0 0 19 4 1 6 0 0 0 4 23 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 15 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 7 38 1 6 0 0 0 9 10 1 0 0 0 0 9 16 1 0 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 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 17 22 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 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 82151 > 23541-50-6 > 301154 > C27H29NO10.ClH > 564 > Daunorubicin hydrochloride Daunorubicin Daunomycin Daunomycin hydrochloride Daunoblastin Antibiotics from Streptomyces coeruleorubidus Rubidomycin hydrochloride (1S,3S)-3-Acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenedione, hydrochloride, (8S-cis)- L-lyxo-Hexopyranoside, 3.beta.-acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1a-naththacenyl 3-amino-2,3,6-trideoxy-, .alpha.-, hydrochloride 5,12-Naphthacenedione, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-, hydrochloride $$$$ NSC 122750 CML DOM 04181610402D 41 42 0 0 0 0 0 0 0 0999 V2000 9.0922 -1.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 4.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7576 0.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0184 -0.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5101 -0.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 2.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3912 2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7931 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3912 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7931 0.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 -0.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 -1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7045 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6813 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7185 -5.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2600 -1.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5522 -2.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9798 -3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0959 -4.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1278 -5.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7002 -5.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5835 -7.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1802 -7.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1039 -6.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6201 -6.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4941 2.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -4.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 -3.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8617 -4.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -7.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4893 -4.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6506 -3.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8753 -9.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4319 -3.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7832 -7.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1628 -7.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3426 -5.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3626 -8.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 -2.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 17 2 0 0 0 0 6 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 27 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 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 6 0 0 0 16 26 1 0 0 0 0 16 31 1 1 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 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 1 0 0 0 0 22 33 1 6 0 0 0 23 24 1 0 0 0 0 23 37 1 6 0 0 0 24 25 2 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 26 32 1 1 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 33 34 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 > 122750 > 30562-34-6 > C29H40N2O9 > 561 > Geldanamicin GELDANAMYCIN GELDANAMYCIN Geldanamycin Antibiotic U 29135 Antibiotic (U-29,135) 2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene- 3,20,22-trione, 9,13-dihydroxy-8,14,19-trimethoxy- 4,10,12,16-tetramethyl-, 9-carbamate $$$$ NSC 180515 CML DOM 04181610402D 14 14 0 0 0 0 0 0 0 0999 V2000 -4.4070 -0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 -0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 1.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4963 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -3.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -1.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 2.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 180515 > 447099 > C10H12O4 > 196 > VERMICULINE Vermiculine $$$$ NSC 287088 CML DOM 04181610402D 38 45 0 0 0 0 0 0 0 0999 V2000 2.0885 2.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 1.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 0.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 3.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 2.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 -0.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 2.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 0.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 3.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 0.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 0.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 -1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 1.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 -1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 -1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -2.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -2.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -2.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 -3.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -3.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -2.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -4.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 -0.9140 0.0000 H 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 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 17 20 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 30 32 2 0 0 0 0 36 37 2 0 0 0 0 15 38 1 0 0 0 0 M END > 287088 > 571448 > C28H30O9 > 511 > PHYSALIN B Physalin B $$$$ NSC 337783 CML DOM 04181610402D 28 31 0 0 0 0 0 0 0 0999 V2000 -3.0025 4.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 5.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 4.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 11.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 8.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 6.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 10.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 9.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 9.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 7.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 7.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 7.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 7.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 7.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 7.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 5.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 5.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 4.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 3.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4894 3.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 3.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 8.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 2.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 2.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 6.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 10.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 11.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 10.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 1 19 1 1 0 0 0 1 20 1 0 0 0 0 2 3 1 6 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 4 7 2 0 0 0 0 8 5 1 0 0 0 0 11 5 1 0 0 0 0 11 6 1 6 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 6 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 1 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 1 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 337783 > 460435 > C21H30O5 > 362 > TRIPTOLIDE ANALOG $$$$ NSC 407286 CML DOM 04181610402D 22 25 0 0 0 0 0 0 0 0999 V2000 5.2500 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 17 1 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 M END > 407286 > 476-66-4 > 477072 > C14H6O8 > 302 > Lagistase C.I. 55005 C.I. 75270 Eleagic acid ELLAGIC ACID Elagostasine Ellagic acid Benzoaric acid Alizarine Yellow Gallogen, astringent $$$$ NSC 2835 CML DOM 04181610402D 25 23 0 0 0 0 0 0 0 0999 V2000 -12.0000 -8.5442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -8.5442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 -6.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8750 -10.0442 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -12.0000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.0000 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 1 0 0 0 5 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M CHG 1 7 1 M END > 2835 > 5323-95-5 > 538531 > C18H34O3.Na > 321 > Sodium ricinate RICINOLEIC ACID Sodium ricinoleate Ricinoleic acid, sodium salt WLN: QY6&2U8VO &-NA- 9-Octadecenoic acid, 12-hydroxy-, monosodium salt, [R-(Z)]- Ricinoleic acid, monosodium salt, (+)- $$$$ NSC 7521 CML DOM 04181610402D 41 46 0 0 0 0 0 0 0 0999 V2000 -4.9286 6.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 8.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 10.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 12.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 17.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 20.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 14.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 18.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 18.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 17.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 16.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 16.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 13.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 13.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 14.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 13.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 11.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 11.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 11.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 11.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 11.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 11.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 9.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 9.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 9.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 8.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 8.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 6.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 2.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 4.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 5.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 7.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 12.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 10.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 14.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 11.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 12.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 25 2 1 1 0 0 0 2 28 1 0 0 0 0 18 3 1 6 0 0 0 19 4 1 1 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 13 7 1 6 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 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 1 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 1 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 19 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 20 37 1 1 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 40 41 1 0 0 0 0 M END > 7521 > 466-06-8 > 73367 > C30H42O8 > 531 > Proscillaridin 2936 Simeon Urgilan Cardion Coratol Talusin A-32686 PSC-801 Proszin $$$$ NSC 8973 CML DOM 04181610402D 12 12 0 0 0 0 0 0 0 0999 V2000 2.4572 -3.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 -4.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 -3.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -5.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -1.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -1.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 -1.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 -3.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 -7.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 -7.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 -7.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 6 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 1 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 8973 > 512-77-6 > 74584 > C10H18O2 > 170 > FENCHOLIC ACID Fencholic acid Cyclopentanecarboxylic acid, 1-methyl-3-(1-methylethyl)-, cis- Cyclopentanecarboxylic acid, 3-isopropyl-1-methyl-, cis- $$$$ NSC 14665 CML DOM 04181610402D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.2292 -4.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -2.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -6.4242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -7.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -1.5012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 -5.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -3.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -5.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -3.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -6.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 7 11 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 14665 > 68-94-0 > 540767 > C5H4N4O > 136 > Sarkin Sarcine Sarkine Purin-6-ol 6-Oxopurine HYPOXANTHINE 3H-Purin-6-ol Purin-6(1H)-one 6-Hydroxypurine Purin-6(3H)-one $$$$ NSC 20264 CML DOM 04181610402D 23 25 0 0 0 0 0 0 0 0999 V2000 1.1407 8.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 6.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 5.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 6.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 7.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 6.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 5.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 5.6525 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 5.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 7.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 4.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 8.5832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 8.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 9.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 10.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 10.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 12.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 13.0177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 12.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 11.0869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 12.4775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6772 4.3114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 5.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 20264 > 61-19-8 > 82892 > C10H14N5O7P > 347 > Adenosine phosphate Adenosine Phosphate AMP A 5MP 5'-AMP Lycedan Phosaden My-B-Den Adenovite Cardiomone $$$$ NSC 28841 CML DOM 04181610402D 12 11 0 0 0 0 0 0 0 0999 V2000 0.2746 4.0246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 6.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 4.0246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 5.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 5.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 6.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 5.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 7.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 6.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 1.0246 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M CHG 1 12 1 M END > 28841 > 2207-75-2 > 543175 > C4H3N3O4.K > 196 > Oxonate Potassium oxonate Oxonate, potassium Potassium azaorotate Oxonic acid, potassium salt ALLANTOXANIC ACID, POTASSIUM SALT Potassium 2,6-dihydroxytriazinecarboxylate 1,3,5-Triazine-2-carboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-, monopotassium salt Allantoxanic acid, monopotassium salt $$$$ NSC 35676 CML DOM 04181610402D 16 17 0 0 0 0 0 0 0 0999 V2000 -6.7156 0.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 -1.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -1.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0494 -0.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5117 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1626 -2.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 -3.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0494 -4.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5118 -3.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4470 0.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 0.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -0.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -3.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 12 2 0 0 0 0 M END > 35676 > 569-77-7 > 92636, 26665710 > C11H8O5 > 220 > PURPUROGALLIN Purpurogallin 5H-Benzocyclohepten-5-one, 2,3,4,6-tetrahydroxy- 5H-Benzocyclohepten-5-one, 2,3,4,6-tetrahydroxy- $$$$ NSC 44138 CML DOM 04181610402D 16 16 0 0 0 0 0 0 0 0999 V2000 -4.6471 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.0490 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 15 16 1 0 0 0 0 M END > 44138 > 6799-01-5 > 98357 > C6H13O9P > 260 > GLUCOSE-L-PHOSPHATE $$$$ NSC 59263 CML DOM 04181610402D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -8.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -8.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -6.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 59263 > 536-08-3 > 107567 > C14H10O9 > 322 > Digallic acid m-Digallic acid DIGALLIC ACID, META m-Galloylgallic acid Gallic acid 3-monogallate 5,6-Dihydroxy-3-carboxyphenyl ester of gallic acid Benzoic acid, 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]- Gallic acid, 3-gallate $$$$ NSC 72917 CML DOM 04181610402D 29 35 0 0 0 0 0 0 0 0999 V2000 6.1433 0.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3161 3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1693 7.8238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2703 2.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2571 3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2607 4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3253 5.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0855 5.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0562 8.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3556 4.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0048 3.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2968 1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9470 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9653 4.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3923 6.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3711 5.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 6.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 5.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 2.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 6.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8928 7.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 2.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 6.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 7.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 13 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 9 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 11 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 1 0 0 0 0 8 10 1 0 0 0 0 8 15 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 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 21 26 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 M END > 72917 > 34403-90-2 > 115386, 89855644 > C23H28N2O4 > 396 > Brucine, dihydro- $$$$ NSC 88466 CML DOM 04181610402D 22 23 0 0 0 0 0 0 0 0999 V2000 -8.8188 4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 2.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 5 2 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 M END > 88466 > 475-54-7 > 396054, 93576898 > C14H10O8 > 306 > OOSPORIN Oosporin Oosporein [Bi-1,4-cyclohexadien-1-yl]-3,3',6,6'-tetrone, 2,2',5,5'-tetrahydroxy-4,4'-dimethyl- [Bi-1,4-cyclohexadien-1-yl]-3,3',6,6'-tetrone, 2,2',5,5'-tetrahydroxy-4,4'-dimethyl- $$$$ NSC 5159 CML DOM 04181610402D 51 57 0 0 0 0 0 0 0 0999 V2000 -7.4297 -11.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1526 -0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4408 -6.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2230 -11.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9802 -2.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 -2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2907 -2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 -11.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 -11.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1193 -11.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7161 -4.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -9.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3139 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0961 -9.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0266 -5.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7856 -8.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7624 -7.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -6.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 -5.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 -6.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3834 -8.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -7.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1757 -2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1535 -7.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4862 -2.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1767 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5094 -4.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5789 -8.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8894 -9.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2221 -5.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5557 -7.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9116 -4.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 -4.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7735 -2.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4872 -9.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8199 -5.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2916 -9.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6939 -9.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -6.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -8.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3602 -7.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8430 -6.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8884 -2.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9126 -11.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6243 -5.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2453 -6.5770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 -2.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7503 -0.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7745 -8.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1072 -4.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3148 -11.0765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 13 2 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 14 2 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 33 1 0 0 0 0 20 41 1 0 0 0 0 21 38 2 0 0 0 0 21 41 1 0 0 0 0 22 39 2 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 26 29 1 0 0 0 0 26 35 1 0 0 0 0 27 30 1 0 0 0 0 27 36 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 37 1 0 0 0 0 29 44 1 0 0 0 0 30 32 1 0 0 0 0 30 46 1 0 0 0 0 31 42 1 0 0 0 0 31 46 1 0 0 0 0 32 43 1 0 0 0 0 32 45 1 0 0 0 0 33 47 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 36 50 1 0 0 0 0 37 51 1 0 0 0 0 M END > 5159 > 6377-18-0 > 538981, 92763927 > C32H32O14 > 641 > U-7257 X 465A NSC 5159 Lambdamycin CHARTREUSIN Antibiotic X-465A Chartreusin, dihydrate WLN: T B66 K666 2AB T HVO SVOJ F1 QQ LO- BT6OTJ DQ EQ F1 CO- BT6OTJ CQ DO1 EQ F1 WLN: T B66 K666 2AB T HVO SVOJ F1 QQ LO- BT6OTJ DQ EQ F1 CO- BT6OTJ CQ DO1 EQ F1 WLN: T B66 K666 2AB T HVO SVOJ F1 QQ LO- BT6OTJ DQ EQ F1 CO- BT6OTJ CQ DO1 EQ F1 &QH 2 $$$$ NSC 22070 CML DOM 04181610402D 22 24 0 0 0 0 0 0 0 0999 V2000 0.9192 4.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 6.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 6.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 5.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 6.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 8.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 6.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 9.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 6.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 4.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 8.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 8.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 5.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 4.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 6.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 9.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 9.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 6.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 3.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 10.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 11.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 11.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 3 4 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > 22070 > 28272-18-6 > 541984, 92763316 > C17H22O5 > 306 > Chrysanthin PYRETHROSIN Pyrethrosin Germacra-4,11(13)-dien-12-oic acid, 1.beta.,10-epoxy-6.alpha.,8.alpha.-dihydroxy-, 12,8-lactone, acetate, (E)- Oxireno[8,9]cyclodeca[1,2-b]furan-8(2H)-one, 6-(acetyloxy)-1a,3,6,6a,7,9a,10,10a-octahydro-4,10a-dimethyl-7-methylene-, [1aR-(1aR*,4E,6R*,6aR*,9aS*,10aR*)]- Germacra-4,11(13)-dien-12-oic acid, 1.alpha.,10.alpha.-epoxy-6,8.beta.-dihydroxy-, 12,8-lactone, acetate $$$$ NSC 32982 CML DOM 04181610402D 27 28 0 0 0 0 0 0 0 0999 V2000 -18.9365 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 32982 > 458-37-7 > 91276 > C21H20O6 > 368 > Haidr Halud Halad Yo-Kin Haldar Souchet Curcuma CURCUMIN Gelbwurz Curcumin $$$$ NSC 63701 CML DOM 04181610402D 21 23 0 0 0 0 0 0 0 0999 V2000 2.5264 -0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -1.9948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3790 -3.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4244 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8426 -2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3426 -2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8061 -3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5926 -4.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8916 -6.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 2.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2327 -3.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5926 -5.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 -0.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 4.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 20 21 3 0 0 0 0 M END > 63701 > 606-58-6 > 110120, 92763404 > C12H13N5O4 > 291 > B181008 Vengicide Unamycin B TOYOCAMYCIN TOYOCAMYCIN Toyocamycin Antibiotic 1037 Antibiotic E 212 7-Deaza-7-cyanoadenosine 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-amino-7-.beta.-D-ribofuranosyl- $$$$ NSC 105388 CML DOM 04181610402D 48 48 0 0 0 0 0 0 0 0999 V2000 -3.0911 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6892 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2872 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8853 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4834 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0815 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9882 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5863 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1844 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7824 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3805 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -5.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 -6.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0815 -6.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 -7.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6892 -7.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2872 -7.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8853 -7.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4834 -7.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0815 -7.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9882 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5863 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1844 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7824 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3805 -5.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1305 -7.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3805 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7824 -5.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.6795 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0815 -1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.6796 -9.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6305 -10.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3805 -11.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6305 -12.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3805 -13.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7824 -10.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1844 -10.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6305 -15.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5863 -10.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9882 -10.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -10.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -7.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -3.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -6.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 7 1 0 0 0 0 1 45 1 0 0 0 0 2 9 2 0 0 0 0 2 8 1 0 0 0 0 3 10 2 0 0 0 0 3 9 1 0 0 0 0 4 11 2 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 14 1 0 0 0 0 7 47 1 0 0 0 0 13 28 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 16 31 2 0 0 0 0 16 28 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 44 1 0 0 0 0 24 43 1 0 0 0 0 25 42 1 0 0 0 0 26 40 1 0 0 0 0 27 39 1 0 0 0 0 29 30 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 41 1 0 0 0 0 M END > 105388 > 6834-98-6 > 405943 > C35H58O12 > 671 > S 232 LAGOSIN Lagosin Cogomycin Pentamycin Oxacyclooctacosa-17,19,21,23,25-pentaen-2-one, 4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl- WLN: T-28-OV RU TU VU A&U C&UTJ CYQ5 DQ FQ HQ JQ LQ NQ OQ PQ R1 E&Q F&1 Fungichromin Fungichromin $$$$ NSC 157035 CML DOM 04181610402D 20 22 0 0 0 0 0 0 0 0999 V2000 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3727 -1.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3727 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7544 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -0.7582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -5.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 -3.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8363 -5.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 1 15 1 1 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 6 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 1 0 0 0 5 19 1 0 0 0 0 6 17 1 1 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 20 2 0 0 0 0 M END > 157035 > 434663, 124753432 > C15H20O3 > 248 > Parthenolide 4,5-.alpha.-Epoxy-6-.beta.-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone 4,5-.alpha.-Epoxy-6-.beta.-hydroxygermacra-1(10,11(13)-dien-12-oic acid .gamma.-lactone Oxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one, 2,3,6,7,7a,8, 10a,10b-octahydro-1a,5-dimethyl-8-methylene-, (1aR,4E,7aS,10aS,10bR)- (9CI)- $$$$ NSC 263164 CML DOM 04181610402D 23 23 0 0 0 0 0 0 0 0999 V2000 2.6424 1.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 -1.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 1.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -0.9569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 -2.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9097 -1.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5941 -3.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5978 -2.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 3.2566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4838 -8.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0203 -6.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5531 -6.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0895 -4.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5904 -4.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 -3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0244 -2.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0614 -4.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5255 1.8153 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 6 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 8 6 1 6 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 263164 > 58337-38-5 > 569602 > C14H23N5O.ClH > 314 > EHNA HCl Adenosine deaminase inhibitor 9H-Purine-9-ethanol, 6-amino-.beta.-hexyl-.alpha.-methyl-, monohydrochloride 9H-Purine-9-ethanol, 6-amino-.beta.-hexyl-.alpha.-methyl-, monohydrochloride, (R*,S*)- $$$$ NSC 325319 CML DOM 04181610402D 82 85 0 0 0 0 0 0 0 0999 V2000 -6.6208 -1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3805 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7986 -1.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5402 -2.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -2.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 -4.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2221 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 -5.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 -3.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -4.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 -3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -4.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 -2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -3.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -1.7184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -2.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 -3.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 2.2799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 4.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 5.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 5.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 6.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 7.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 7.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 8.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 8.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 10.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 10.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 9.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7186 8.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 7.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 7.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 9.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 7.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0608 7.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 6.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5147 5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6638 6.8690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3136 4.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7402 3.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7631 1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1152 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1115 2.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8670 4.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 7.9844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0467 9.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 10.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5483 10.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9531 8.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5968 11.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1920 12.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0500 10.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6903 11.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 12.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8323 13.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 11.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6036 9.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1005 9.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4722 10.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2049 11.7883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1092 13.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7650 13.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3578 14.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2622 15.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7020 13.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8572 3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9938 5.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4146 4.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8768 5.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 0.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6574 9.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6559 8.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 9.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9195 0.7419 0.0000 H 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 4 1 0 0 0 0 2 49 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 6 7 1 0 0 0 0 6 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 11 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 16 21 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 21 22 1 0 0 0 0 21 78 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 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 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 39 1 0 0 0 0 32 33 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 36 79 1 0 0 0 0 37 38 2 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 53 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 52 1 0 0 0 0 48 51 1 1 0 0 0 50 49 1 6 0 0 0 49 82 1 6 0 0 0 52 74 1 0 0 0 0 52 75 1 0 0 0 0 52 77 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 81 2 0 0 0 0 55 56 1 0 0 0 0 55 61 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 65 1 0 0 0 0 60 68 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 75 76 1 0 0 0 0 79 80 1 0 0 0 0 M END > 325319 > 77327-05-0 > 457933, 92763446 > C57H89N7O15 > 1112 > DIDEMNIN B DIDEMNIN B Didemnin B 15H-Pyrrolo[2,1-f][1,15,4,7,10,20]dioxatetraazacyclotri- cosine, cyclic peptide deriv. L-Tyrosine, N-[1-[N-[4-[[3-hydroxy-4-[[N-[N-[1-(2-hydroxy-1-oxopropyl)- L-prolyl]-N-methyl-L-leucyl]-L-threonyl]amino-5-methyl- 1-oxoheptyl]oxy]-2,5-dimethyl-1,3-dioxohexyl]-L-leucyl]- L-prolyl]-N,O-dimethyl-, .phi.-lactone $$$$ NSC 375294 CML DOM 04181610402D 17 19 0 0 0 0 0 0 0 0999 V2000 -4.0429 -3.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7324 -4.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 -4.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -4.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 -2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9965 -6.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 -4.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 -6.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 -3.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -7.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -6.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3161 -5.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 -3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -5.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 -2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8572 -8.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 12 17 2 0 0 0 0 8 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 M END > 375294 > 577647 > C15H22O2 > 234 > CONFERTIFOLINE $$$$ NSC 1115 CML DOM 04181610402D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.4903 -3.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -4.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -4.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -6.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -6.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -6.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 -3.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 -6.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -8.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 -4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 -3.6652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -6.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 6 0 0 0 3 4 1 0 0 0 0 3 10 1 6 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 6 0 0 0 6 9 1 1 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 1115 > 36413-60-2 > 67971 > C7H12O6 > 192 > Quinate QUINIC ACID Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1.alpha.,3.alpha.,4.alpha.,5.beta.)- Quinic acid $$$$ NSC 5379 CML DOM 04181610402D 19 18 0 0 0 0 0 0 0 0999 V2000 -1.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.1495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6495 8.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 5379 > 112-92-5 > 71502 > C18H38O > 271 > Stenol Polaax Adol 68 Stearol Sipol S Lanol S Atalco S Aldol 62 Alfol 18 Lorol 28 $$$$ NSC 7652 CML DOM 04181610402D 19 21 0 0 0 0 0 0 0 0999 V2000 0.2432 4.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1977 0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 2.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 3.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -2.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -3.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 4.4183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 1.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -1.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 2.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 -5.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 -4.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -3.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 5.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -2.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 4 2 0 0 0 0 4 13 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 13 1 0 0 0 0 6 12 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 7652 > 58-61-7 > 73484 > C10H13N5O4 > 267 > Myocol Boniton Sandesin ADENOSINE Usaf cb-10 Nucleocardyl .beta.-Adenosine Adenine riboside Adenine nucleoside .beta.-D-Adenosine $$$$ NSC 12444 CML DOM 04181610402D 13 15 0 0 0 0 0 0 0 0999 V2000 -0.2886 7.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 5.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 8.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 6.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 6.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 4.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 6.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 3.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 1.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6661 2.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 6.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 12444 > 5411-71-2 > 77147, 89850314 > C9H10O4 > 182 > NORBORNANEDICARBOXYLIC ACID, 5-HYDROXY-, Y-LACTONE $$$$ NSC 19028 CML DOM 04181610402D 17 19 0 0 0 0 0 0 0 0999 V2000 -6.2207 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 19028 > 525-82-6 > 81975, 93576860 > C15H10O2 > 222 > FLAVONE Cromaril Asmacoril Chromocor 2-Phenylchromone 2-Phenyl-4-chromone 2-Phenyl-.gamma.-benzopyrone 4H-1-Benzopyran-4-one, 2-phenyl- Flavone Flavone $$$$ NSC 24872 CML DOM 04181610402D 19 20 0 0 0 0 0 0 0 0999 V2000 -5.4707 -4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 24872 > 523-34-2 > 86208 > C15H14O4 > 258 > LOMATIOL Lomatiol 1,4-Naphthalenedione, 2-hydroxy-3-(4-hydroxy-3-methyl-2-butenyl)- $$$$ NSC 33410 CML DOM 04181610402D 34 37 0 0 0 0 0 0 0 0999 V2000 3.5170 -9.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7046 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4546 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7046 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 -5.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -5.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6398 -5.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6031 -7.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 -7.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3060 -7.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 -8.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 -7.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -8.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -7.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 -9.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 -10.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -9.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 -11.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 -12.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 -13.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 -14.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -13.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -12.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4546 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9546 -0.7500 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 2 31 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 33 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 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 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 22 1 6 0 0 0 18 19 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 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 31 32 1 0 0 0 0 33 34 1 0 0 0 0 M END > 33410 > 63989-75-3 > 91562, 92763400 > C27H27NO6 > 462 > N-BENZOYL-DEACETYLCOLCHICINE COLCHICINE, N-BENZOYL-DEACETYL Colchicinic acid, N-benzoyltrimethyl-, methyl ether Benzamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)- $$$$ NSC 38010 CML DOM 04181610402D 22 22 0 0 0 0 0 0 0 0999 V2000 0.6334 4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 3.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7651 12.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5151 13.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5151 10.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 5.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 7.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 8.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 9.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 9.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 10.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 12.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 13.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5151 13.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2651 12.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0151 10.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7651 12.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 38010 > 623-32-5 > 94168 > C20H36O2 > 309 > Chaulmoogric acid ethyl ester CHAULMOOGRIC ACID, ETHYL ESTER 2-Cyclopentene-1-tridecanoic acid, ethyl ester 2-Cyclopentene-1-tridecanoic acid, ethyl ester, (S)- 2-Cyclopentene-1-tridecanoic acid, ethyl ester, (S)- $$$$ NSC 50132 CML DOM 04181610402D 32 35 0 0 0 0 0 0 0 0999 V2000 -6.1486 1.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9351 -0.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4569 1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5752 2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9486 1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5587 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0505 -0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6606 -1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5752 -0.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6771 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7790 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1486 0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1853 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2872 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3036 -2.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8118 -2.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9137 -4.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9301 -3.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0320 -5.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 -5.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1524 -2.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7625 -3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3891 -4.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8808 -4.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6421 -6.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1339 -6.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 -6.2714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 -7.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2069 2.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5715 -1.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 -3.5308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -2.1605 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 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 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 11 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 13 15 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 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 M END > 50132 > 102023, 89854700 > C23H26O9 > 446 > NAPHTHOIC ACID, 1,2,3,4-TETRAHYDRO-3,4-DIHYDROXY-3- $$$$ NSC 70931 CML DOM 04181610402D 34 38 0 0 0 0 0 0 0 0999 V2000 -1.0245 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4036 11.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3320 11.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8092 11.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8190 13.3331 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- $$$$ NSC 83436 CML DOM 04181610402D 25 27 0 0 0 0 0 0 0 0999 V2000 0.9240 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 5.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 -0.0549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 0.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 10.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 10.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 24 25 1 0 0 0 0 M END > 83436 > 26535-36-4 > 121615 > C20H24O5 > 344 > Eriostemoic acid Acide eriostemoique 2H,8H-Benzo[1,2-b:3,4-b']dipyran-6-propanoic acid, 5-methoxy-2,2,8,8-tetramethyl- 2H,8H-Benzo[1,2-b:3,4-b']dipyran-6-propionic acid, 5-methoxy-2,2,8,8-tetramethyl- $$$$ NSC 11440 CML DOM 04181610402D 27 30 0 0 0 0 0 0 0 0999 V2000 -14.2961 1.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8695 3.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0556 -3.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -1.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -3.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 -0.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4106 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -2.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6821 -2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7840 -0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3941 0.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8859 0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4960 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9878 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5638 -3.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7676 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8695 0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2594 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1575 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6657 -2.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -3.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2961 2.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9510 -5.9767 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.9372 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 10 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 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 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 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 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 M END > 11440 > 6164-47-2 > 540075 > C20H19NO5.ClH > 390 > PROTOPINE ARGEMONINE ARGEMONINE (PROTOPINE Protopine hydrochloride Bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-, hydrochloride 7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)-, hydrochloride $$$$ NSC 29854 CML DOM 04181610402D 47 52 0 0 0 0 0 0 0 0999 V2000 13.2649 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8721 14.8565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8758 13.7418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7410 14.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3511 13.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2493 15.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3676 13.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4695 12.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9777 12.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 14.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 14.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6227 16.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0126 17.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 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 4 46 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 2 0 0 0 0 10 17 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 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 40 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 1 0 0 0 0 19 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 46 47 1 0 0 0 0 M END > 29854 > 6335-49-5 > 89315 > C35H44N2O9 > 637 > ISORESCINNAMINE, DIHYDRO- Isorescinnamine, dihydro- $$$$ NSC 45923 CML DOM 04181610402D 16 18 0 0 0 0 0 0 0 0999 V2000 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6718 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5535 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6718 -3.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 15 2 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 16 1 0 0 0 0 M END > 45923 > 298-81-7 > 99459 > C12H8O4 > 216 > Methoxsalen 8-MOP Methoxa-Dome 8-Methoxypsoralen Oxsoralen 8-Methoxy-2',3',6,7-furocoumarin 8-Methoxypsoralene Puvalen Ammodin Oxoralen $$$$ NSC 85236 CML DOM 04181610402D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.8099 -2.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 2.2844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -1.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 2.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -0.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 2.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 2.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 -1.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -0.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 -2.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 3.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -2.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -2.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 10 2 1 6 0 0 0 13 3 1 6 0 0 0 8 4 1 6 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 6 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 1 0 0 0 16 21 1 6 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 M END > 85236 > 6754-13-8 > 122585, 92763948 > C15H18O4 > 262 > PF 56 HELENALIN Helenalin WLN: T C575 DYVO MV KUTJ A1 BQ DU1 I1 Azuleno[6,5-b]furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, [3aS-(3a.alpha.,4.alpha.,4a.beta.,7a.alpha.,8.alpha.,9a.alpha.)]- Ambrosa-2,11(13)-dien-12-oic acid, 6.alpha.,8.beta.-dihydroxy-4-oxo-, 12,8-lactone $$$$ NSC 122819 CML DOM 04181610402D 49 56 0 0 0 0 0 0 0 0999 V2000 -7.6364 -0.1709 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 -5.7244 1.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4136 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 -6.3345 3.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 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 -3.3244 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 -1.6880 9.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 7.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 14.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 14.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 12.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 11.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 13.0004 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 -4.9382 10.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 10.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 9.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0401 11.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5319 12.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 7.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3117 9.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4136 10.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7016 7.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8035 9.5166 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 -4.4093 4.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5632 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 5.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 1.2502 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 -4.3951 15.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8869 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 4.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 15.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 12.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 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 209870 CML DOM 04181610402D 38 39 0 0 0 0 0 0 0 0999 V2000 0.2745 4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 4.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 4.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8450 12.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8808 13.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 14.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 19 2 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 37 1 0 0 0 0 27 28 1 0 0 0 0 M END > 209870 > 34698-88-9 > 126034 > C28H50O10 > 547 > A 31438 ANTIBIOTIC A-31438 $$$$ NSC 292567 CML DOM 04181610402D 54 59 0 0 0 0 0 0 0 0999 V2000 -4.9882 -14.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -13.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5701 -13.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3165 -11.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3201 -12.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5337 -13.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3239 -11.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -12.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8156 -11.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0120 -9.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4257 -10.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3110 -9.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3074 -8.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7248 -10.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0951 -10.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8816 -12.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0988 -11.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7669 -13.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3488 -12.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5906 -11.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2007 -9.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.4723 -12.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6925 -9.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8621 -13.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9640 -12.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0407 -9.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2790 -8.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.5742 -10.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.1453 -7.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.0659 -10.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4935 -6.9357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8236 -7.9423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 11 1 0 0 0 0 17 13 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 16 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 24 19 1 0 0 0 0 25 21 1 0 0 0 0 26 21 1 0 0 0 0 27 23 1 0 0 0 0 28 24 1 0 0 0 0 29 26 1 0 0 0 0 30 26 1 0 0 0 0 31 27 1 0 0 0 0 32 27 1 0 0 0 0 33 29 1 0 0 0 0 34 30 1 0 0 0 0 35 30 1 0 0 0 0 36 31 1 0 0 0 0 37 31 1 0 0 0 0 38 32 1 0 0 0 0 39 33 1 0 0 0 0 40 36 2 0 0 0 0 41 36 1 0 0 0 0 42 39 1 0 0 0 0 43 39 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 44 1 0 0 0 0 49 44 1 0 0 0 0 50 47 1 0 0 0 0 51 49 1 0 0 0 0 8 5 1 0 0 0 0 15 11 1 0 0 0 0 22 21 1 0 0 0 0 32 28 1 0 0 0 0 35 33 1 0 0 0 0 49 46 1 0 0 0 0 50 52 1 0 0 0 0 48 53 1 0 0 0 0 41 54 1 0 0 0 0 M END > 292567 > 28643-80-3 > 572042 > C40H68O11.Na > 748 > NIGERICIN Nigericin sodium salt Nigericin, monosodium salt Nigericin, monosodium salt $$$$ NSC 339555 CML DOM 04181610402D 68 71 0 0 0 0 0 0 0 0999 V2000 3.7065 -12.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 -14.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -13.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -15.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -15.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 -12.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0923 -13.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4508 -16.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -15.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 -13.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -16.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4058 -10.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8586 -11.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7698 -14.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 -17.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -15.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 -9.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 -10.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3585 -11.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7543 -17.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 -17.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -8.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1248 -10.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0920 -13.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5144 -15.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4051 -18.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 -18.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 -17.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 -10.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7745 -14.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0143 -15.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9188 -20.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 -19.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -19.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 -5.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8265 -21.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4214 -20.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 -20.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -19.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 -20.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 -4.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7706 -21.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6204 -21.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 -19.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7737 -22.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -21.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 -20.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 -22.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -22.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -17.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -20.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5058 -23.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -23.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -21.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -24.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -17.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 -24.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 -25.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -26.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -27.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 -26.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -12.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7744 -14.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3094 -24.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -19.2131 0.0000 H 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 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 0 0 0 0 44 50 1 0 0 0 0 44 51 1 0 0 0 0 45 52 1 0 0 0 0 45 53 2 0 0 0 0 46 54 1 0 0 0 0 48 55 1 0 0 0 0 50 56 1 0 0 0 0 50 57 1 0 0 0 0 50 58 1 0 0 0 0 52 59 1 0 0 0 0 55 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 8 14 1 0 0 0 0 35 40 1 0 0 0 0 51 55 1 0 0 0 0 58 60 1 0 0 0 0 1 65 1 0 0 0 0 32 66 1 0 0 0 0 47 67 1 0 0 0 0 49 68 1 0 0 0 0 M END > 339555 > 83314-01-6 > 575371 > C47H68O17 > 905 > B705008K112 BRYOSTATIN I BRYOSTATIN 1 Bryostatin 1 $$$$ NSC 407306 CML DOM 04181610402D 27 31 0 0 0 0 0 0 0 0999 V2000 7.2452 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8524 6.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8561 5.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7213 6.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3315 5.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2296 6.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3479 5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4498 3.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9580 4.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 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 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 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 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 23 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 21 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 M END > 407306 > 483-10-3 > 477087 > C21H26N2O3 > 354 > Rauhimbin Rauhimbine Corynanthin COYNANTHINE Corynanthine Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16.beta.,17.alpha.)- Yohimban-16.beta.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester $$$$ NSC 3071 CML DOM 04181610402D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1495 -2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -4.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -1.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -4.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 3071 > 614-13-1 > 69618 > C8H8O3 > 152 > 4-Methoxytoluquinone 5-Methoxytoluquinone TOLUQUINONE, 5-METHOXY 5-Methoxy-p-toluquinone 2-Methyl-5-methoxyquinone 4-Methoxy-2,5-toluquinone 2-Methyl-5-methoxy-p-benzoquinone WLN: L6V DVJ BO1 E1 2,5-Cyclohexadiene-1,4-dione, 2-methoxy-5-methyl- p-Benzoquinone, 2-methoxy-5-methyl- $$$$ NSC 7525 CML DOM 04181610402D 52 58 0 0 0 0 0 0 0 0999 V2000 -12.0186 -14.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6834 -13.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3285 -9.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2266 -8.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8695 -9.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 -7.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -2.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -0.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -7.4163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 -4.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -4.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -7.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 -7.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 -9.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -6.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -6.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 -9.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -8.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -7.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 -8.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7512 -7.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6329 -6.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1247 -6.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 -10.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3613 -9.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7348 -8.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4796 -10.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8531 -9.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8367 -9.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9550 -10.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5651 -12.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9386 -11.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0569 -12.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8573 -15.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1998 -17.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7034 -17.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8646 -16.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5222 -14.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0386 -18.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1925 -17.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3537 -15.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3610 -16.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6670 -13.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3683 -16.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4468 -11.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4632 -10.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 -6.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 -10.2133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 1 41 1 0 0 0 0 2 34 1 0 0 0 0 2 41 1 0 0 0 0 3 32 1 0 0 0 0 3 35 1 0 0 0 0 29 4 1 1 0 0 0 4 32 1 0 0 0 0 22 5 1 6 0 0 0 23 6 1 1 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 15 9 1 6 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 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 51 1 1 0 0 0 17 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 21 23 1 0 0 0 0 21 52 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 50 1 1 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 49 1 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 35 48 1 0 0 0 0 36 46 1 0 0 0 0 37 38 1 0 0 0 0 37 44 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 39 45 1 0 0 0 0 40 41 1 0 0 0 0 40 47 1 0 0 0 0 43 44 1 0 0 0 0 M END > 7525 > 124-99-2 > 73371, 92763395 > C36H52O13 > 693 > SCILLAREN A Scillaren A Transvaalin Glucoproscillaridin A .alpha.-L-Mannopyranoside, scillarenin-3 6-deoxy-4-O- .beta.-D-glucopyranosyl- Bufa-4,20,22-trienolide, 3-[(6-deoxy-4-O-.beta.-D-glucopyranosyl-.alpha.-L-mannopyranosyl)oxy]-14-hydroxy-, (3.beta.)- $$$$ NSC 9170 CML DOM 04181610402D 26 28 0 0 0 0 0 0 0 0999 V2000 -11.0416 -8.6769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -4.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 -4.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -6.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 -6.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -6.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6648 -6.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5097 -5.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0055 -5.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 -8.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1069 -8.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0258 -6.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7661 -9.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5032 -8.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2619 -9.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8022 -7.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4592 -5.9066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.7929 -4.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5675 -3.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8665 -4.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0119 -10.5723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -2.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 -3.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -4.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 5 2 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 20 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 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 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 22 1 6 0 0 0 18 19 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 > 9170 > 2731-16-0 > 74695, 92763396 > C20H23NO4S > 373 > Thiocolciran Corps R. 261 Thiolcolciran Thio-Colciran N-DEACETYLTHIOCOLCHICINE N-Deacetylthiocolchicine N-Desacetylthiocolchicine Colchicine, N-deacetyl-thio- N-Deacetylmethylthiocolchicine WLN: L B677 MV&T&J CO1 DO1 EO1 JZ NS1 $$$$ NSC 14974 CML DOM 04181610402D 28 32 0 0 0 0 0 0 0 0999 V2000 5.0463 5.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 4.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 7.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 20 23 1 0 0 0 0 M END > 14974 > 1448-22-2 > 78961, 92763313 > C20H28O8 > 396 > GLAUCARUBOL Glaucarubol $$$$ NSC 21725 CML DOM 04181610402D 21 24 0 0 0 0 0 0 0 0999 V2000 3.3481 5.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 7 3 1 6 0 0 0 19 4 1 6 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 14 2 0 0 0 0 7 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 21725 > 486-90-8 > 84019, 26664379 > C15H20N2O > 244 > THERMOPSINE,1- 7,14-Methano-4H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-4-one, 7,7a,8,9,10,11,13,14-octahydro-, [7R-(7.alpha.,7a.alpha.,14.alpha.)]- Thermopsine $$$$ NSC 30238 CML DOM 04181610402D 10 9 0 0 0 0 0 0 0 0999 V2000 2.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 M END > 30238 > 526-84-1 > 89540 > C4H4O6 > 148 > DIHYDROXYMALEIC ACID Dihydroxymaleic acid 2-Butenedioic acid, 2,3-dihydroxy-, (Z)- Maleic acid, dihydroxy- $$$$ NSC 36294 CML DOM 04181610402D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.6201 -4.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -4.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -6.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -7.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 -6.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -4.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 -4.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -4.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -6.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -7.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -7.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1153 -6.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -4.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -8.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -3.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -5.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 15 16 1 0 0 0 0 M END > 36294 > 529-70-4 > 93018, 87335387 > C14H16O4 > 248 > EVODIONOL Evodinnol Evodionol Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)- Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl methyl $$$$ NSC 44175 CML DOM 04181610402D 22 24 0 0 0 0 0 0 0 0999 V2000 -6.7697 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 M END > 44175 > 548-59-4 > 98392 > C18H12O4 > 292 > S 1148 Polyporin POLYPORIC ACID Polyporic acid 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-diphenyl- p-Benzoquinone, 2,5-dihydroxy-3,6-diphenyl- $$$$ NSC 59729 CML DOM 04181610402D 24 24 0 0 0 0 0 0 0 0999 V2000 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 19 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 1 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 59729 > 1404-64-4 > 107825 > C13H19N3O5S2 > 361 > Sparsomycin U 19183 SKI 28430 NSC 59729 Sparsomysin SPARSOMYCIN B 120121L19 Upjohn Antibiotic 155b1t Antibiotic from Streptomyces Sparsogenes 2-Propenamide, N-[1-(hydroxymethyl)-2-[[(methylthio)methyl]sulfinyl]ethyl]-3-(1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-5-pyrimidinyl)-, [S-(E)]- $$$$ NSC 72942 CML DOM 04181610402D 19 18 0 0 0 0 0 0 0 0999 V2000 1.0476 3.4293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 4.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 3.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 4.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 2.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 8.5203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 10.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 8.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 7.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 8.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 1.0476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 6.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 5.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 7.4397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 8.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 8.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 9.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 9.5532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 11.0803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > 72942 > 115398 > C8H15N5O.H2O4S > 295 > NOFORMICIN DL-Noformicin DL-Noformicin sulfate $$$$ NSC 89937 CML DOM 04181610402D 21 22 0 0 0 0 0 0 0 0999 V2000 3.0329 5.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5912 7.9424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 9.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 8.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5912 10.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 7.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 5.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4729 9.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5912 6.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 3.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 3.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 4.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 4.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 3.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 4.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 5.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 5.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 7.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 7.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 10.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 M END > 89937 > 480-83-1 > 397100, 99355726 > C15H25NO5 > 299 > ECHINATINE Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-(1.alpha.,7(2R,3S),7a.alpha.)]- Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1.alpha.,7(2R*,3R*),7a.alpha.]]- Echinatine $$$$ NSC 5366 CML DOM 04181610402D 32 36 0 0 0 0 0 0 0 0999 V2000 3.7887 9.9831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 8.4162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 8.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 6.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 3.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4114 11.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4114 9.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6858 12.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9848 11.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 11.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 12.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 11.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9848 9.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 9.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6858 9.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 9.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 7.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 6.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 6.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 5.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 5.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 4.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 5.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 3.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2931 10.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 2.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 9.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6858 7.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9848 6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 17 2 1 6 0 0 0 16 3 1 1 0 0 0 17 4 1 0 0 0 0 4 23 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 13 2 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 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 17 18 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 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 24 29 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > 5366 > 128-62-1 > 71491 > C22H23NO7 > 413 > Opian Lyobex Capval Vadebex Opianin Nipaxon Terbenol Longatin NSC 5366 Narcotin $$$$ NSC 22842 CML DOM 04181610402D 20 23 0 0 0 0 0 0 0 0999 V2000 2.9731 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7757 -1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2840 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6739 -3.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5555 -4.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0473 -4.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6574 -2.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9290 -5.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1821 -3.0677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 22842 > 479-13-0 > 84879, 26732716 > C15H8O5 > 268 > Cumostrol Coumestrol Cumoestrol 3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-, .delta.-lactone 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy- 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy- $$$$ NSC 35611 CML DOM 04181610402D 62 69 0 0 0 0 0 0 0 0999 V2000 5.5712 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -11.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7674 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -9.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -12.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -13.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 -10.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2569 -11.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2569 -13.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 -13.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -13.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9687 -2.0993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 -13.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -11.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 -15.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5560 -10.8631 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 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 33 1 0 0 0 0 6 40 1 0 0 0 0 6 44 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 10 1 0 0 0 0 8 49 1 0 0 0 0 9 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 59 1 0 0 0 0 15 16 1 0 0 0 0 15 58 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 23 24 1 0 0 0 0 23 30 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 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 34 1 0 0 0 0 29 50 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 33 36 1 0 0 0 0 34 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 37 45 1 0 0 0 0 37 53 1 0 0 0 0 38 45 1 0 0 0 0 39 44 1 0 0 0 0 39 57 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 62 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 46 47 1 0 0 0 0 60 61 1 0 0 0 0 M END > 35611 > 544686 > C45H73NO15.ClH > 905 > SOLANINE Solanine, hydrochloride $$$$ NSC 67574 CML DOM 04181610402D 67 74 0 0 0 0 0 0 0 0999 V2000 9.9956 -10.7302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 -3.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2654 -11.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7212 -6.5166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7212 -9.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 -3.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 -5.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -6.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 -5.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 -6.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2835 -5.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1789 -3.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 -1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 -3.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5883 0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0297 -0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0202 -5.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3193 -6.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3193 -8.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0202 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7212 -8.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1115 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3615 -7.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4222 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0202 -10.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4222 -10.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9956 -8.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3854 -6.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8936 -6.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1139 -9.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -7.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7212 -11.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6221 -9.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 -4.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -7.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 -9.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7570 -12.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -6.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 -6.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -4.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3193 -9.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6183 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3193 -11.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7965 -10.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7607 -11.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3095 -9.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1119 -1.9007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.4110 -2.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8619 -0.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8129 -1.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3619 -3.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6854 -12.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1626 -11.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1724 -13.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6951 -13.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7390 -5.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7810 -6.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 -3.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6079 -3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2209 -2.8303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5320 -12.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0648 -12.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 35 1 0 0 0 0 1 66 1 0 0 0 0 39 2 1 6 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 31 3 1 1 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 4 26 1 0 0 0 0 26 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 45 1 6 0 0 0 8 9 1 0 0 0 0 9 39 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 34 1 1 0 0 0 11 12 1 0 0 0 0 11 61 1 0 0 0 0 12 15 2 0 0 0 0 12 65 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 19 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 65 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 6 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 1 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 37 1 0 0 0 0 30 48 1 1 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 36 38 2 0 0 0 0 36 40 1 0 0 0 0 37 42 1 1 0 0 0 37 57 1 0 0 0 0 40 41 1 0 0 0 0 43 44 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 52 55 2 0 0 0 0 52 56 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 66 67 2 0 0 0 0 M END > 67574 > 2068-78-2 > 112141, 92764772 > C46H56N4O10.H2O4S > 923 > Vincristine sulfate Vincristine Onkovin Leurocristine sulfate Oncovin VCR sulfate Alkaloid extracted from Vinca rosea Linn Vincasar Vincrex Kyocristine $$$$ NSC 114344 CML DOM 04181610402D 21 22 0 0 0 0 0 0 0 0999 V2000 -11.5173 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 1.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9192 2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6202 1.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2183 1.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6202 0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2183 0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9192 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5173 2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8163 1.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5173 4.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9192 4.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3211 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 13 3 1 6 0 0 0 3 4 1 1 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 20 21 1 0 0 0 0 M END > 114344 > 3615-05-2 > 410948 > C15H16O5 > 276 > ASCOCHITINE Ascochitine Aschchitine from B624868 K051 $$$$ NSC 169627 CML DOM 04181610402D 60 63 0 0 0 0 0 0 0 0999 V2000 2.0491 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 11.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 11.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 6.7500 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 5 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 17 20 2 0 0 0 0 17 18 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 24 25 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 32 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 53 1 0 0 0 0 30 37 2 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 32 54 1 0 0 0 0 33 36 1 0 0 0 0 33 56 1 0 0 0 0 34 39 1 0 0 0 0 34 35 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 59 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 55 57 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 M END > 169627 > 54955-14-5 > 442345 > C40H49NO14 > 768 > STREPTOVAL C Streptoval C Streptovaricinal C 2H-Pyran-3-carboxylic acid, 2-[8-[[10-(acetyloxy)-7-hydroxy-5,9-dimethyl-1-(1-methyl-3-oxo-1-butenyl)-6-oxo-6H-naphtho[2,1-d][1,3]dioxin-8-yl]amino]-2-hydroxy-1,3,7-trimethyl-8-oxo-4,6-octadienyl]tetrahydro-4,6-dihydroxy-5-methyl-, methyl ester $$$$ NSC 270914 CML DOM 04181610402D 35 39 0 0 0 0 0 0 0 0999 V2000 -6.2891 7.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 10.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 5.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 8.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 13.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 11.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 10.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 11.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 9.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 9.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 9.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 8.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 10.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 7.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 7.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 8.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 5.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 6.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 7.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 5.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 6.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1926 5.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 4.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 11.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 9.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 4.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 2.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 4.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 12.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 12.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 11.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8342 14.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 4.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 12.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 11 2 1 1 0 0 0 18 3 1 6 0 0 0 4 10 2 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 1 0 0 0 8 9 1 0 0 0 0 8 30 1 6 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 1 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 1 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 6 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 26 1 1 0 0 0 21 22 1 0 0 0 0 21 23 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 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > 270914 > 62288-03-3 > 141409, 124753417 > C24H30O8 > 447 > PHOTOBARBATUSIN I Photobarbatusin I Dehydrocyclobutatusin Spiro(cyclobuta[def]phenanthrene-2(1H),1'-cyclopropane)-1,5(4H)-dione, 3,7-bis(acetyloxy)-3,3a,3b,6,6a,7,8,8c-octahydro-3a,8-dihydroxy-2',6,6,8c-tetramethyl- $$$$ NSC 330753 CML DOM 04181610402D 44 48 0 0 0 0 0 0 0 0999 V2000 8.2116 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2116 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2116 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 -4.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 2.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7722 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9680 -3.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0713 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1203 -3.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8192 -1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1509 -0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 -2.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8751 -3.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7722 -0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3703 -0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3703 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0713 -2.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8213 -3.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 -3.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5618 -4.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9465 -6.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8597 -5.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 -4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7984 -4.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8853 -5.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 -6.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 2.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1504 2.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 3.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3725 -5.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8853 -5.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6605 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 -0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9680 1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6831 -3.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7437 -5.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1926 -4.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3555 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0713 1.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 24 1 6 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 3 31 1 1 0 0 0 15 4 1 6 0 0 0 4 35 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 6 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 44 1 1 0 0 0 19 9 1 1 0 0 0 9 21 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 6 0 0 0 16 17 1 0 0 0 0 17 39 1 1 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 40 1 6 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 25 35 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 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 35 36 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 M END > 330753 > 27548-93-2 > 459096 > C31H38O11 > 587 > Baccatin III $$$$ NSC 376248 CML DOM 04181610402D 36 42 0 0 0 0 0 0 0 0999 V2000 -14.2828 0.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2828 5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2828 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9837 5.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9837 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9837 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6847 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6847 5.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6847 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3857 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3857 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0866 5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0866 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0866 0.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 5.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 5.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 0.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5818 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9837 7.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2828 8.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2828 9.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9837 10.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6847 9.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6847 8.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 7.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0866 8.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0866 9.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 10.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 9.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 8.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 24 1 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 8 1 0 0 0 0 4 25 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 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 17 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 16 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 22 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 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 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 > 376248 > 35290-22-3 > 469349 > C31H22O5 > 475 > NORDRACORUBIN Nordracorubin $$$$ NSC 2080 CML DOM 04181610402D 35 37 0 0 0 0 0 0 0 0999 V2000 -0.3071 1.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 -0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 1.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -3.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 -4.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -5.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -6.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -5.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -4.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -2.3399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -7.9242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 -3.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -6.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 -1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 1.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 0.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 4.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 3.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 4.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 5.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 5.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 7.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 5.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 2.2004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 6.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 6.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8073 -6.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -8.0736 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 19 1 0 0 0 0 3 4 1 0 0 0 0 3 18 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 5 21 1 0 0 0 0 6 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 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 34 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 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 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 27 29 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 M END > 2080 > 68774 > C18H32O16 > 504 > MELEZITOSE Melezitose $$$$ NSC 5863 CML DOM 04181610402D 12 13 0 0 0 0 0 0 0 0999 V2000 -4.4224 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 12 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 12 2 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 10 11 1 0 0 0 0 M END > 5863 > 491-36-1 > 71896 > C8H6N2O > 146 > 4-Quinazolone 4-Quinazolinol QUINAZOLONE, 4- 4-Quinazolinone 4-Oxoquinazoline 4(3H)-Quinazolinone 4-Hydroxyquinazoline 4(1H)-Quinazolinone 4(1H)-Quinazolinone $$$$ NSC 8625 CML DOM 04181610402D 13 14 0 0 0 0 0 0 0 0999 V2000 -1.5736 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 M END > 8625 > 83-72-7 > 74268 > C10H6O3 > 174 > Hana Henna Mendi Lawson Lawsone Mehendi C.I. 75480 Flower of Paradise C.I. Natural Orange 6 2-Hydroxynaphthoquinone $$$$ NSC 12865 CML DOM 04181610402D 25 27 0 0 0 0 0 0 0 0999 V2000 -9.1772 2.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4763 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4763 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1772 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8782 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8782 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5792 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2801 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2801 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5792 2.8727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7753 -0.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0744 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5792 -1.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1079 -3.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 -2.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 -3.6389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 -2.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2138 -4.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5851 -2.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5493 -4.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9887 -2.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5075 -3.4904 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 -4.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 -3.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 13 22 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 24 25 1 0 0 0 0 M END > 12865 > 77493, 93576854 > C20H24N2O2.BrH > 405 > Quinine, hydrobromide, hydrate 4-Quinolinemethanol, 6-methoxy-.alpha.-5-vinyl-2-quinuclidinyl hydrobromide $$$$ NSC 19038 CML DOM 04181610402D 25 26 0 0 0 0 0 0 0 0999 V2000 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 M END > 19038 > 5453-02-1 > 81985, 89851237 > C19H20O6 > 344 $$$$ NSC 24951 CML DOM 04181610402D 31 37 0 0 0 0 0 0 0 0999 V2000 6.2489 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4192 3.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7948 3.1479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7181 1.8327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2724 7.8174 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8885 9.2674 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8498 5.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3734 2.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 4.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0352 7.9739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1593 8.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4284 5.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3638 4.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 7.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 5.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1528 6.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4742 5.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4954 6.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1886 5.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 4.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9153 5.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 6.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 5.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9153 3.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 3.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4587 4.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 2.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1079 3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3602 3.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3999 1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 2.0181 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 34202 CML DOM 04181610402D 41 44 0 0 0 0 0 0 0 0999 V2000 -2.7962 -10.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 -15.4918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -12.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 -10.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -12.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 -6.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -5.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 -6.3699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -7.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 -8.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -8.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 -9.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 -10.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 -9.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -10.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4227 -11.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 -11.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -13.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -13.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 -14.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -12.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -14.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -15.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 -14.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -15.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -17.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 -17.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 -18.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2366 -16.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -17.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 -16.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 -11.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -7.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -7.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 -11.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -4.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 -4.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 -2.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -2.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 -1.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -0.2405 0.0000 C 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 33 1 0 0 0 0 6 36 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 34 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 35 1 6 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 32 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 30 1 0 0 0 0 25 31 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 36 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 40 41 1 0 0 0 0 M END > 34202 > 57706-68-0 > 91961 > C30H46O6 > 503 > Cholan-24-oic acid, 3-(acetyloxy)-4,4,14-trimethyl-7,11-dioxo-, methyl ester, (3.beta.,5.alpha.)- $$$$ NSC 38270 CML DOM 04181610402D 92 99 0 0 0 0 0 0 0 0999 V2000 17.1621 21.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 25.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1621 30.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1621 34.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 34.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 20.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7877 29.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1620 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 19.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 23.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 28.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 20.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6669 25.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 29.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 20.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 25.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 22.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 18.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 27.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 21.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 25.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 30.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 34.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 19.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 32.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 29.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 18.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 18.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 16.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 22.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 27.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7519 30.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 18.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 18.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1621 31.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6669 23.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 19.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 14.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 13.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 28.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 13.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 14.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 13.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 21.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 25.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 18.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 16.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 16.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 31.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 19.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 19.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 18.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 23.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6669 28.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 7.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 11.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2747 31.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 6 51 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 9 55 1 0 0 0 0 10 58 1 0 0 0 0 11 76 1 0 0 0 0 12 77 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 22 1 0 0 0 0 14 24 2 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 24 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 39 1 0 0 0 0 18 36 1 0 0 0 0 18 42 1 0 0 0 0 19 37 1 0 0 0 0 19 41 1 0 0 0 0 20 38 1 0 0 0 0 20 40 1 0 0 0 0 21 43 1 0 0 0 0 21 58 1 0 0 0 0 22 26 1 0 0 0 0 23 78 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 60 1 0 0 0 0 29 44 1 0 0 0 0 29 72 1 0 0 0 0 30 45 1 0 0 0 0 30 71 1 0 0 0 0 31 46 1 0 0 0 0 31 73 1 0 0 0 0 32 47 1 0 0 0 0 32 74 1 0 0 0 0 33 49 1 0 0 0 0 33 75 1 0 0 0 0 34 48 1 0 0 0 0 34 53 1 0 0 0 0 35 46 1 0 0 0 0 35 61 1 0 0 0 0 36 44 1 0 0 0 0 36 79 1 0 0 0 0 37 45 1 0 0 0 0 37 80 1 0 0 0 0 38 47 1 0 0 0 0 38 81 1 0 0 0 0 39 73 1 0 0 0 0 39 82 1 0 0 0 0 40 74 1 0 0 0 0 40 78 1 0 0 0 0 41 71 1 0 0 0 0 41 79 1 0 0 0 0 42 72 1 0 0 0 0 42 83 1 0 0 0 0 43 75 1 0 0 0 0 43 80 1 0 0 0 0 44 62 1 0 0 0 0 45 63 1 0 0 0 0 46 76 1 0 0 0 0 47 82 1 0 0 0 0 48 50 1 0 0 0 0 48 83 1 0 0 0 0 49 58 1 0 0 0 0 49 84 1 0 0 0 0 50 67 2 0 0 0 0 51 56 1 0 0 0 0 52 54 1 0 0 0 0 52 64 1 0 0 0 0 53 57 1 0 0 0 0 53 77 1 0 0 0 0 54 57 1 0 0 0 0 54 65 1 0 0 0 0 55 68 2 0 0 0 0 55 81 1 0 0 0 0 56 69 2 0 0 0 0 56 84 1 0 0 0 0 57 70 2 0 0 0 0 58 66 1 0 0 0 0 59 85 1 0 0 0 0 60 86 1 0 0 0 0 61 87 1 0 0 0 0 62 88 1 0 0 0 0 63 89 1 0 0 0 0 64 90 1 0 0 0 0 65 91 1 0 0 0 0 66 92 1 0 0 0 0 M END > 38270 > 102647-16-5 > 545361 > C58H84O26 > 1197 > C 1228 A 64922 Olivomycin OLIVOMYCINE Olivomitsin OLIVOMYCINE Bristol A649 Olivomycin A BRISTOL A-649 Bristol A-649 $$$$ NSC 50393 CML DOM 04181610402D 17 19 0 0 0 0 0 0 0 0999 V2000 -6.2207 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 50393 > 487-26-3 > 102205, 99355735 > C15H12O2 > 224 > FLAVANONE 4-Flavanone 2-Phenyl-4-chromanone 4H-1-Benzopyran-4-one, 2,3-dihydro-2-phenyl- Flavanone $$$$ NSC 72138 CML DOM 04181610402D 46 51 0 0 0 0 0 0 0 0999 V2000 -17.3901 4.8869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.8536 3.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 6.1005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 3.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 5.3505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 1.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 7.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 6.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 6.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3901 7.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0002 8.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4920 8.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2717 6.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3736 7.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7635 6.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 0.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.1005 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 17 3 1 1 0 0 0 20 4 1 6 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 22 6 1 6 0 0 0 24 7 1 1 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 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 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 25 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 26 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 1 0 0 0 26 37 1 6 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 39 1 0 0 0 0 29 30 2 0 0 0 0 29 45 1 0 0 0 0 30 32 1 0 0 0 0 30 43 1 0 0 0 0 31 32 2 0 0 0 0 32 41 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 M END > 72138 > 131-01-1 > 114941 > C32H38N2O8 > 579 > DESERPIDINE Desepridine Deserpidine Benz[g]indolo[2,3-a]quinolizine-1-carboxylic acid, 1,2,3,4,4a,5,7,8,-13,13b,14,14a-dodecahydro-3-hydroxy-2-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate $$$$ NSC 83439 CML DOM 04181610402D 26 29 0 0 0 0 0 0 0 0999 V2000 -9.8063 -8.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9092 -8.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6102 -6.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6102 -3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 -4.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6102 -5.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -5.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 -5.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9092 -5.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2083 -5.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5073 -5.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 -7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9092 -7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5073 -7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6102 -8.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2083 -8.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6497 -8.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1724 -9.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4583 -9.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9092 -4.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 -4.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -5.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -3.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 -5.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 -3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 14 2 1 6 0 0 0 7 3 1 6 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 1 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 6 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 1 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 6 0 0 0 18 19 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 26 25 1 6 0 0 0 M END > 83439 > 121618 > C20H30O4 > 334 $$$$ NSC 11926 CML DOM 04181610402D 25 28 0 0 0 0 0 0 0 0999 V2000 4.4495 10.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 11.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 11.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 9.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 9.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8725 8.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5606 7.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 7.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 6.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 7.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 8.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 7.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 5.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 5.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 6.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 5.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 4.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 4.2301 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2311 4.4389 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1838 2.8393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8327 6.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7804 5.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1571 7.2522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 20 1 21 -1 M END > 11926 > 313-67-7 > 76752, 99355721 > C17H11NO7 > 341 > TR 1736 Tardolyt Aristolochin Aristolochic acid ARISTOLOCHIC ACID ARISTOLOCHIC ACID Aristolochic acid I Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro- Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro- $$$$ NSC 30552 CML DOM 04181610402D 30 32 0 0 0 0 0 0 0 0999 V2000 9.8433 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 8.2500 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 2 6 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 10 1 0 0 0 0 4 25 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 24 28 2 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 30552 > 6147-11-1 > 89727 > C24H26O6 > 410 > MANGOSTIN Mangostin 9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- $$$$ NSC 51001 CML DOM 04181610402D 59 62 0 0 0 0 0 0 0 0999 V2000 2.4310 6.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 1.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 -0.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6463 -0.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6649 4.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 7.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7170 10.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2659 13.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0386 5.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 4.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 4.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 5.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4377 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 3.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3540 2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 3.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 1.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 0.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 0.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1682 7.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2040 9.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6552 6.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1779 6.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7268 8.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7528 11.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2756 11.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3115 12.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8245 13.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3017 14.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 7.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9971 3.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 2.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0386 7.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2849 8.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 7.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 1.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1328 3.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6101 3.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6198 4.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6910 7.7186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6910 7.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6454 8.2395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6096 7.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1584 9.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7887 12.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 12.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8147 15.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8603 15.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3733 16.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8505 16.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4091 17.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 17.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 16.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9677 18.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 21 2 1 6 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 20 2 0 0 0 0 11 5 1 6 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 29 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 38 1 6 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 6 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 6 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 41 1 6 0 0 0 17 19 1 0 0 0 0 18 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 37 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 52 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 M END > 51001 > 4564-87-8 > 102559 > C42H67NO16 > 842 > M-4209 CARBOMYCIN Carbomycin Magnamycin A Deltamycin A4 GS MAI 5201 52 3 GS-MAI 5201-52-3 Carbomycin acetate 9-Deoxy-12,13-epoxy-9-oxoleucomycin V 3-acetate 4(sup b)-(3-methylbutanoate) Leucomycin V, 9-deoxy-12,13-epoxy-9-oxo-, 3-acetate 4(sup b)-(3-methylbutanoate $$$$ NSC 85239 CML DOM 04181610402D 19 21 0 0 0 0 0 0 0 0999 V2000 0.0129 5.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 7.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 6.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 3.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 2.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 8.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 5.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 3.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 8.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 5.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 7.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0372 6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3050 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 4.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 3.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 5.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 9.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 4.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 8.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 16 2 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 85239 > 508-59-8 > 122588, 93576895 > C15H18O4 > 262 > Parthenin Parthenicin Azuleno[4,5-b]furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]- 10.alpha.H-Ambrosa-2,11(13)-dien-12-oic acid, 1,6.beta.-dihydroxy-4-oxo-, .gamma.-lactone $$$$ NSC 129536 CML DOM 04181610412D 22 26 0 0 0 0 0 0 0 0999 V2000 -5.6828 7.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 8.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 10.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 3.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 3.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 1.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0956 9.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 8.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 7.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.5627 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 $$$$ NSC 210236 CML DOM 04181610412D 24 25 0 0 0 0 0 0 0 0999 V2000 1.6549 3.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 4.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 4.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 4.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5592 4.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8582 3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8582 1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 0.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5592 1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 0.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2602 1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 5.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8578 4.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 -0.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 4.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5592 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 M END > 210236 > 126104, 92764120 > C20H30O4 > 334 > CRASSIN Crassin $$$$ NSC 301683 CML DOM 04181610412D 19 20 0 0 0 0 0 0 0 0999 V2000 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 13 2 0 0 0 0 2 12 1 0 0 0 0 2 5 1 0 0 0 0 3 12 1 0 0 0 0 3 6 2 0 0 0 0 4 10 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 301683 > 21784-71-4 > 148300 > C13H10O6 > 262 > DAPHNETIN DIACETATE Daphnetin diacetate $$$$ NSC 345647 CML DOM 04181610412D 40 45 0 0 0 0 0 0 0 0999 V2000 4.6680 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8642 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8642 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8641 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8642 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4622 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7613 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7613 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7613 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7613 6.7500 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- $$$$ NSC 614552 CML DOM 04181610412D 13 14 0 0 0 0 0 0 0 0999 V2000 1.4852 2.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 3.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 4.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 2.8626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 4.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 6.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 3.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 0.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 6.6709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 5.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 11 1 1 6 0 0 0 2 3 1 0 0 0 0 2 10 1 1 0 0 0 3 4 1 0 0 0 0 9 3 1 6 0 0 0 4 5 1 0 0 0 0 4 13 1 1 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 13 12 1 1 0 0 0 M END > 614552 > 487038, 124753423 > C8H15NO4 > 189 > CASTANOSPERMINE Castanospermine $$$$ NSC 3590 CML DOM 04181610412D 35 36 0 0 0 0 0 0 0 0999 V2000 2.0490 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7918 9.7500 0.0000 Ca 0 2 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 9 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 8 31 1 0 0 0 0 9 34 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 12 20 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 1 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 20 29 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 2 0 0 0 0 32 33 2 0 0 0 0 M CHG 1 35 2 M END > 3590 > 1492-18-8 > 538664 > C20H23N7O7.Ca > 514 > Calcium leucovorin CALCIUM LEUCOVORIN Calcium citrovorum factor Folinic acid-SF, calcium salt (+)-L-Folinic acid, calcium salt L-Glutamic acid, N-[4-[[(2-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6- pteridinyl)methyl]amino]benzoyl]-, calcium salt (1:1), (S)- Glutamic acid, N-[p-[[(2-amino-5-formyl-5,6,7,8-tetrahydro-4-hydroxy-6- pteridinyl)methyl]amino]benzoyl]-, calcium salt (1:1), L- Calcium folinate $$$$ NSC 7532 CML DOM 04181610412D 75 83 0 0 0 0 0 0 0 0999 V2000 30.7847 6.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6279 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3289 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6279 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0545 7.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0298 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3288 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7847 10.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0545 9.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3289 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9362 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7308 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0298 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0298 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 10.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7308 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7308 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4317 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6363 12.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9446 11.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4317 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 13.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9446 12.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1581 13.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8337 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1550 5.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 H 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 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 2 0 0 0 0 25 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 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 2 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 61 64 1 0 0 0 0 61 65 1 0 0 0 0 63 66 1 0 0 0 0 64 67 1 0 0 0 0 65 68 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 14 17 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 32 34 1 0 0 0 0 41 43 1 0 0 0 0 50 52 1 0 0 0 0 63 65 1 0 0 0 0 1 69 1 0 0 0 0 33 70 1 0 0 0 0 42 71 1 0 0 0 0 62 72 1 0 0 0 0 66 73 1 0 0 0 0 67 74 1 0 0 0 0 68 75 1 0 0 0 0 M END > 7532 > 17575-20-1 > 539280, 92763929 > C49H76O19 > 969 > Adigal Digilanide A LANATOSIDE A Card-20(22)-enolide, 3-[(O-.beta.-D-glucopyranosyl-(1.fwdarw.4)-O-3-O-acetyl-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3.beta.,5.beta.)- Lanatoside A $$$$ NSC 9248 CML DOM 04181610412D 13 13 0 0 0 0 0 0 0 0999 V2000 -4.0245 2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 4.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 5.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 9248 > 6294-16-2 > 74765 > C6H10O7 > 194 > .alpha.-D-Galacturonic acid GALACTURONIC ACID, ALPHA,(D) HYDRATE .alpha.-D-Galactopyranuronic acid Galactopyranuronic acid, .alpha.-D- $$$$ NSC 15307 CML DOM 04181610412D 24 27 0 0 0 0 0 0 0 0999 V2000 7.5197 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -4.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4250 -3.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8106 -3.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -2.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -4.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 4 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 M END > 15307 > 79216 > C20H22N2O2 > 322 > QUININONE Quininone $$$$ NSC 21728 CML DOM 04181610412D 25 28 0 0 0 0 0 0 0 0999 V2000 3.5221 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 8.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9983 9.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5065 9.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6084 7.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 8.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7267 6.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2349 6.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6713 11.0630 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6713 12.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 10.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 10.3130 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M CHG 2 22 1 25 -1 M END > 21728 > 5436-46-4 > 541970 > C19H16N2.HNO3 > 335 > Sempervirine, nitrate SEMPERVIRINE, NITRATE, DIHYDRATE $$$$ NSC 30625 CML DOM 04181610412D 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 36354 CML DOM 04181610412D 38 39 0 0 0 0 0 0 0 0999 V2000 17.3695 -3.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8237 8.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3904 7.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2659 6.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7080 5.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3829 2.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8453 2.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2102 2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9111 2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6121 2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4961 1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2102 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6121 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8453 -0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9111 -0.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3829 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0181 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7321 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0181 -2.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3829 -3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8453 -3.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3131 2.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0140 2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3131 -0.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0140 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9111 -1.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6121 -2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1791 -4.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0795 -5.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9961 1.2566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8440 9.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4019 10.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3064 9.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7241 9.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6992 7.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8325 6.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7329 7.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4987 5.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 6 0 0 0 2 31 1 0 0 0 0 2 34 1 0 0 0 0 4 5 1 6 0 0 0 4 35 1 0 0 0 0 4 36 1 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 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 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 6 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 17 2 0 0 0 0 14 16 1 0 0 0 0 15 26 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 21 1 0 0 0 0 20 21 2 0 0 0 0 21 28 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 28 29 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M END > 36354 > 49720-72-1 > 93060, 26732723, 92764770 > C20H23NO5.C4H6O6 > 507 > TMCA TMCA SKF 250 NCI 1136 TRIMETHYLCOLCHICINIC ACID Desacetylcolchicine D-tartrate Desacetylcolchicine d-tartrate Colchicine, deacetyl-, L-tartrate COLCHICINE, N-DEACETYL-,L-TARTRATE(1:1), HYDRATE Trimethylcolchicinic acid, methyl ether, L-tartrate $$$$ NSC 45384 CML DOM 04181610412D 38 41 0 0 0 0 0 0 0 0999 V2000 4.8211 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 14.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 14.8995 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 $$$$ NSC 61809 CML DOM 04181610412D 24 27 0 0 0 0 0 0 0 0999 V2000 -6.7042 -0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2047 -0.7022 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5019 0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4947 -2.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 -2.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7447 0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 -2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0962 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2689 0.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6652 0.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8380 1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8888 -1.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6144 2.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2343 0.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7872 3.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4579 -0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4071 1.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8542 -1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8034 1.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0269 -0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5636 5.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 13 2 0 0 0 0 16 14 1 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 22 20 2 0 0 0 0 23 21 2 0 0 0 0 8 6 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 23 22 1 0 0 0 0 18 24 1 0 0 0 0 M CHG 1 2 1 M END > 61809 > 155-41-9 > 548861 > C18H24NO4.Br > 398 > Nutrop Blocan Diopal Pamine Holopon Ampyrox Paraspan Mescopil Restropin Neo-Avagal $$$$ NSC 75527 CML DOM 04181610412D 26 27 0 0 0 0 0 0 0 0999 V2000 -1.6740 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 75527 > 76650-20-9 > 117094, 89855728 > C20H22O6 > 358 $$$$ NSC 90636 CML DOM 04181610412D 68 76 0 0 0 0 0 0 0 0999 V2000 9.2622 3.3341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7476 3.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 2.7314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 -0.9189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -1.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5387 -5.6929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8085 -6.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2643 -1.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2643 -4.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4895 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0813 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3248 0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2202 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 4.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 2.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 4.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 5.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6296 6.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5579 4.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1068 7.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 6.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5633 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8624 -1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8624 -2.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5633 -3.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2643 -2.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9652 -3.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5633 -5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9653 -5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5386 -3.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9285 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4367 -1.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6570 -4.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5551 -2.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2643 -5.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1652 -4.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6546 -1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9046 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1937 2.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6492 2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7803 1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8223 0.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0633 -2.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1816 -4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 -1.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0751 -7.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3001 -7.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2285 -7.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7057 -6.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8624 -4.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1614 -3.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7154 -8.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6796 -9.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7865 5.9082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.2828 6.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6818 7.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2901 5.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8911 4.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8624 -5.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2299 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2299 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5289 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 1 2 1 0 0 0 0 42 3 1 6 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 11 5 1 0 0 0 0 12 5 1 1 0 0 0 6 33 1 0 0 0 0 6 37 1 0 0 0 0 6 52 1 0 0 0 0 33 7 1 1 0 0 0 8 30 1 0 0 0 0 8 26 1 0 0 0 0 8 41 1 0 0 0 0 30 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 6 0 0 0 12 13 1 0 0 0 0 13 42 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 36 1 1 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 19 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 23 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 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 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 6 0 0 0 30 31 1 0 0 0 0 31 43 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 39 1 0 0 0 0 32 65 1 1 0 0 0 33 39 1 0 0 0 0 34 37 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 38 1 0 0 0 0 37 40 1 0 0 0 0 38 40 2 0 0 0 0 38 48 1 0 0 0 0 39 53 1 1 0 0 0 39 54 1 0 0 0 0 41 43 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 54 55 2 0 0 0 0 54 58 1 0 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 60 63 2 0 0 0 0 60 64 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 M END > 90636 > 397349 > C46H56N4O9.H2O4S > 907 > Vinleurosine Sulfate Vinleurosine sulfate Lilly 32645 Leurosine, sulfate VINCALEUCOBLASTINE Alkaloid isolated from Madagascar periwinkle $$$$ NSC 93047 CML DOM 04181610412D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7046 4.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 -0.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 4.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 3.1665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 0.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 -0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 2.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 3.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 -1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 -2.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 -2.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 -4.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3803 -4.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -3.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -1.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 M END > 93047 > 16755-07-0 > 398921, 93576899 > C9H11NO6 > 229 > Showdomycin Maleimide, 5-.beta.-D-ribofuranosyl- 1H-Pyrrole-2,5-dione, 3-.beta.-D-ribofuranosyl- $$$$ NSC 100290 CML DOM 04181610412D 42 45 0 0 0 0 0 0 0 0999 V2000 -2.3236 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2827 6.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2469 8.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7599 6.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 13.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 13.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 11.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 11.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 14.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 13.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 15.2611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 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 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 18 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 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 22 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 23 1 1 0 0 0 20 21 1 0 0 0 0 20 27 1 1 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 30 22 1 6 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 34 35 1 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 M END > 100290 > 403734 > C30H35NO10.ClH > 606 > AKLAVIN Aklavin hydrochloride Doxypyrromycin hydrochloride $$$$ NSC 111041 CML DOM 04181610412D 15 16 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 M END > 111041 > 409390 > C9H7N3O2 > 189 $$$$ NSC 123977 CML DOM 04181610412D 39 44 0 0 0 0 0 0 0 0999 V2000 1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7944 12.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6761 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2579 14.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3762 15.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2579 16.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6845 14.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6845 16.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8980 17.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7944 10.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 13.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5246 13.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5246 9.2828 0.0000 O 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 32 1 0 0 0 0 2 5 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 6 35 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 1 0 0 0 0 10 31 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 12 36 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 123977 > 547-07-9 > 417055, 92764012 > C30H46O9 > 551 > Sarnovid SARNOVIDE Sarnovide Card-20(22)-enolide, 3-[(6-deoxy-3-O-methyl-D-galactopyranosyl)oxy]-11,14-dihydroxy-, (3.beta.,11.alpha.)- $$$$ NSC 143648 CML DOM 04181610412D 23 24 0 0 0 0 0 0 0 0999 V2000 2.3236 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 -5.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -4.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -4.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2384 -6.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 -9.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -7.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 -8.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 1.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2790 1.1775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1561 -0.8059 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 8 1 0 0 0 0 8 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 M END > 143648 > 21090-35-7 > 559470, 92763418 > C12H15N5O5.ClH > 346 > Sauzivamycin SANGIVAMYCIN - HCL SANGIVAMYCIN HYDROCHLORIDE SANGIVAMYCIN, HYDROCHLORIDE Sangivamycin, hydrochloride 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-7-.beta.-D-ribofuranosyl-, monohydrochloride (MF1) 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-7-.beta.-D-ribofuranosyl-, monohydrochloride (MF1) $$$$ NSC 172924 CML DOM 04181610412D 37 41 0 0 0 0 0 0 0 0999 V2000 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 5.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8549 4.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4574 7.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8833 9.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9445 7.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5186 6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 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 2 0 0 0 0 19 22 1 0 0 0 0 21 23 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 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 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END > 172924 > 14907-98-3 > 444366, 92764050 > C26H32O11 > 521 > BRUSATOL $$$$ NSC 237671 CML DOM 04181610412D 103109 0 0 0 0 0 0 0 0999 V2000 -12.1259 -23.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9297 -23.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5959 -13.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9131 -10.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4934 -19.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2288 -8.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3905 -14.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9886 -14.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0230 -13.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3221 -10.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6895 -23.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0914 -23.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9886 -18.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4249 -8.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1259 -9.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6895 -19.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8439 -3.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4249 -21.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4249 -19.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0914 -14.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3313 -7.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.2876 -20.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1259 -6.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5278 -13.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1259 -22.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9297 -22.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1259 -19.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9297 -19.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 -19.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8268 -19.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 -21.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8268 -21.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2288 -19.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2288 -21.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5996 -14.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4496 -9.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7924 -18.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5278 -9.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.7014 -16.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8269 -13.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7924 -17.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1259 -13.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.5867 -17.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0230 -7.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6896 -16.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7240 -10.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3905 -21.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4496 -6.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9885 -21.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8269 -7.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5278 -10.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0915 -16.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4249 -13.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.5867 -18.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7240 -6.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9886 -17.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7240 -9.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0914 -20.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6896 -14.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0230 -11.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3904 -23.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1259 -17.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9297 -17.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -19.2436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5278 -19.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.3905 -17.1268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4249 -11.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.4934 -16.3768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1259 -15.3734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.9131 -5.2332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.2876 -19.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4249 -7.1234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8269 -8.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.6895 -20.8769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.2877 -16.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0230 -8.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2288 -13.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.1686 -16.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -22.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.9885 -23.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5278 -6.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2288 -11.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0915 -14.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7240 -13.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.8857 -19.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7240 -4.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.9886 -18.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4249 -8.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7924 -21.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8269 -16.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 -16.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5278 -22.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0915 -19.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8269 -11.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3803 -4.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0326 -19.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 -17.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3905 -18.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1259 -10.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4934 -14.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4249 -16.1234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -13.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -27.1724 -15.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 59 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 12 61 1 0 0 0 0 13 71 1 0 0 0 0 14 72 1 0 0 0 0 15 73 1 0 0 0 0 16 74 1 0 0 0 0 17 95 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 35 1 0 0 0 0 20 39 1 0 0 0 0 21 36 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 71 1 0 0 0 0 23 50 1 0 0 0 0 23 72 1 0 0 0 0 24 40 1 0 0 0 0 24 77 1 0 0 0 0 25 32 2 0 0 0 0 26 31 1 0 0 0 0 26 34 2 0 0 0 0 27 30 2 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 79 2 0 0 0 0 32 92 1 0 0 0 0 33 34 1 0 0 0 0 33 65 2 0 0 0 0 34 92 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 37 41 1 0 0 0 0 37 93 1 0 0 0 0 38 51 1 0 0 0 0 38 73 1 0 0 0 0 39 43 1 0 0 0 0 39 78 1 0 0 0 0 40 42 1 0 0 0 0 40 94 1 0 0 0 0 41 52 1 0 0 0 0 41 68 1 0 0 0 0 42 53 1 0 0 0 0 42 69 1 0 0 0 0 43 54 1 0 0 0 0 43 75 1 0 0 0 0 44 48 1 0 0 0 0 44 55 1 0 0 0 0 44 76 1 0 0 0 0 45 56 1 0 0 0 0 45 59 1 0 0 0 0 45 66 1 0 0 0 0 46 57 1 0 0 0 0 46 60 1 0 0 0 0 46 67 1 0 0 0 0 47 58 1 0 0 0 0 47 61 1 0 0 0 0 47 74 1 0 0 0 0 48 70 2 0 0 0 0 49 74 1 0 0 0 0 49 80 2 0 0 0 0 50 73 1 0 0 0 0 50 81 2 0 0 0 0 51 82 2 0 0 0 0 51 94 1 0 0 0 0 52 66 1 0 0 0 0 52 83 2 0 0 0 0 53 67 1 0 0 0 0 53 84 2 0 0 0 0 54 71 1 0 0 0 0 54 85 2 0 0 0 0 55 72 1 0 0 0 0 55 86 2 0 0 0 0 56 75 1 0 0 0 0 56 87 2 0 0 0 0 57 76 1 0 0 0 0 57 88 2 0 0 0 0 58 89 2 0 0 0 0 58 93 1 0 0 0 0 62 68 1 0 0 0 0 62 90 2 0 0 0 0 63 69 1 0 0 0 0 63 91 2 0 0 0 0 70 95 1 0 0 0 0 64 96 1 0 0 0 0 64 97 1 0 0 0 0 66 98 1 0 0 0 0 67 99 1 0 0 0 0 68100 1 0 0 0 0 69101 1 0 0 0 0 77102 1 0 0 0 0 78103 1 0 0 0 0 M END > 237671 > 567819 > C63H87N13O19 > 1330 > ACTINOMYCIN X4357G METHOXIME Actinomycin X4357g-methoxime $$$$ NSC 266535 CML DOM 04181610412D 23 26 0 0 0 0 0 0 0 0999 V2000 -2.8726 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1963 -5.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0780 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1963 -8.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 1 0 0 0 3 11 1 0 0 0 0 3 20 1 1 0 0 0 11 4 1 1 0 0 0 5 6 1 0 0 0 0 5 18 1 6 0 0 0 6 7 2 0 0 0 0 7 8 1 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 12 1 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 23 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 266535 > 29477-83-6 > 140223, 92763434 > C14H13NO7 > 307 > Narciclasine Lycorcidinol NARCICLASINE Narciclasina LYCORICIDINOL Lycoricidinol [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S-(2.alpha.,3.beta.,4.beta.,4a.beta.))- [1,2]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, [2S-(2.alpha.,3.beta.,4.beta.,4a.beta.)]- [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, [2S-(2.alpha.,3.beta.,4.beta.,4a.beta.)]- $$$$ NSC 291312 CML DOM 04181610412D 39 43 0 0 0 0 0 0 0 0999 V2000 13.3014 -1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9499 -2.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8215 -2.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6509 -3.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1735 -1.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2490 -4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6894 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4394 -2.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6509 -4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7228 -2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3518 -2.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5698 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6509 -0.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9499 -5.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3518 -5.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 -3.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0528 -3.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6509 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0528 -4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -2.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -2.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9499 1.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3518 1.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6933 -5.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -3.3144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -1.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3518 3.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0528 -0.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -0.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0528 4.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 -1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 3.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 4.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 3.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 5.6857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3518 -1.0643 0.0000 H 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 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 9 14 1 0 0 0 0 16 19 1 0 0 0 0 35 36 1 0 0 0 0 20 38 1 0 0 0 0 28 39 1 0 0 0 0 M END > 291312 > 571935, 92764145 > C27H34O10 > 519 > 8-Hydroxy verrucarin A VERRUCARIN A, 8-HYDROXY $$$$ NSC 330917 CML DOM 04181610412D 17 19 0 0 0 0 0 0 0 0999 V2000 -1.9203 3.7062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 3.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 1.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 -3.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 -3.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 1.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -2.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 2.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 -2.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 2.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4892 -0.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 -5.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 4.9482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -2.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 9 2 0 0 0 0 3 16 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 330917 > 459147, 121283282 > C9H11N5O3 > 237 > NUCLEOSIDE B229695 (MICHIGAN STATE PUBLIC HEALTH) 3,4-Furandiol, 2-(6-amino-9H-purin-9-yl)tetrahydro-, (2.alpha.,3.beta.,4.beta.)- $$$$ NSC 403148 CML DOM 04181610412D 31 35 0 0 0 0 0 0 0 0999 V2000 -4.8107 0.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 3.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 4.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 -0.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1171 2.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 -0.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 3.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 3.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 3.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 2.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 0.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6956 2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 -0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 -3.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -3.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5257 -3.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -3.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -3.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 -5.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -6.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -3.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -3.0483 0.0000 C 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 12 1 0 0 0 0 2 19 1 0 0 0 0 8 3 1 6 0 0 0 13 4 1 1 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 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 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 6 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 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 25 2 0 0 0 0 24 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 30 31 1 0 0 0 0 M END > 403148 > 19186-35-7 > 473592, 92763355 > C22H22O7 > 398 > Anthricin SILICICOLIN Silicicolin (-)-Anthricin Deoxypodophyllotoxin Desoxypodophyllotoxin 4-Deoxypodophyllotoxin (-)-Deoxypodophyllotoxin (-)-Desoxypodophyllotoxin Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-,(5R,5aR,8aR)- $$$$ NSC 526417 CML DOM 04181610412D 81 86 0 0 0 0 0 0 0 0999 V2000 15.0882 14.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 18.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 7.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0561 8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 24.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3285 23.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4453 14.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2607 19.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5157 9.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2154 21.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5386 18.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 7.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0882 27.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 6.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 27.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 9.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8382 26.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 26.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 11.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0882 22.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2526 11.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 18.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4833 14.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 9.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0882 25.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 8.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 25.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 10.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 22.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 14.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 17.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 12.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 18.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3909 13.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7891 18.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0882 17.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 10.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8657 21.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 13.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 17.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 14.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 17.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7640 11.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7891 19.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8065 10.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0391 20.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6267 8.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9772 23.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 10.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 21.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 11.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8382 23.7519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 9.0798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 23.7519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 15.9577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 15.8631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 12.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 19.8548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 13.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 18.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6871 10.7546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 20.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 12.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 19.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 14.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0882 17.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9883 10.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2429 19.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 8.6415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1946 19.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 9.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 21.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 10.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 20.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0286 16.0881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0641 18.3958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 15.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 16.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 13.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0882 19.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 48 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 6 49 1 0 0 0 0 7 60 1 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 11 77 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 25 2 0 0 0 0 17 26 2 0 0 0 0 18 27 2 0 0 0 0 19 28 2 0 0 0 0 20 29 1 0 0 0 0 20 52 2 0 0 0 0 21 30 1 0 0 0 0 21 53 2 0 0 0 0 22 33 1 0 0 0 0 22 74 1 0 0 0 0 23 34 1 0 0 0 0 23 75 1 0 0 0 0 24 35 1 0 0 0 0 24 76 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 50 1 0 0 0 0 29 54 2 0 0 0 0 30 51 1 0 0 0 0 30 55 2 0 0 0 0 31 40 1 0 0 0 0 31 56 1 0 0 0 0 32 41 1 0 0 0 0 32 57 1 0 0 0 0 33 42 1 0 0 0 0 33 58 1 0 0 0 0 34 43 1 0 0 0 0 34 59 1 0 0 0 0 35 44 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 45 1 0 0 0 0 36 61 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 46 1 0 0 0 0 38 48 1 0 0 0 0 38 62 1 0 0 0 0 39 47 1 0 0 0 0 39 49 1 0 0 0 0 39 63 1 0 0 0 0 40 60 1 0 0 0 0 40 64 2 0 0 0 0 41 61 1 0 0 0 0 41 65 2 0 0 0 0 42 57 1 0 0 0 0 42 66 2 0 0 0 0 43 56 1 0 0 0 0 43 67 2 0 0 0 0 44 62 1 0 0 0 0 44 68 2 0 0 0 0 45 63 1 0 0 0 0 45 69 2 0 0 0 0 46 70 2 0 0 0 0 46 74 1 0 0 0 0 47 71 2 0 0 0 0 47 75 1 0 0 0 0 50 58 1 0 0 0 0 50 72 2 0 0 0 0 51 59 1 0 0 0 0 51 73 2 0 0 0 0 56 78 1 0 0 0 0 57 79 1 0 0 0 0 58 80 1 0 0 0 0 59 81 1 0 0 0 0 M END > 526417 > 512-64-1 > 580231, 92763358 > C51H64N12O12S2 > 1101 > Levomycin ECHINOMYCIN ECHINOMYCIN Echinomycin A S-426-S (Lepetit) 2-Quinoxalinecarboxmide, N,N'-[2,4,12,15,17,25-hexamethyl-11,24-bis(1-methylethyl) -27-(methylthio)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa -28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan e-7,20-diyl]bis- WLN: T C-16-6-16-/CE& A B C- C- 2CP E& AS CX C-S DNV GMV KOV NNV PXNV TMV A&OV D&NVTJ D1 Quinomycin A Echinomycin $$$$ NSC 99791 CML DOM 04181610412D 25 30 0 0 0 0 0 0 0 0999 V2000 -1.6422 -10.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 -8.0944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -3.8809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 -3.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 -4.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -4.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -5.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -5.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 -5.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 -6.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -6.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 -6.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 -5.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -6.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -6.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2665 -8.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -9.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -8.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -8.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -9.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 -8.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 -5.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 -3.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -4.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 22 1 0 0 0 0 8 25 2 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 11 18 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 99791 > 467-16-3 > 403430, 92763879 > C21H22N2O2 > 334 > Isostrychnine $$$$ NSC 106486 CML DOM 04181610412D 21 23 0 0 0 0 0 0 0 0999 V2000 -10.2979 6.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9989 8.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9989 4.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9989 2.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8097 8.5627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2733 7.1361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3916 5.9226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 2.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9989 7.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6998 6.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6998 5.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2733 4.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8097 3.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6914 2.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8097 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2979 5.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1914 2.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2732 -0.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 -1.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 106486 > 13877-76-4 > 406712 > C10H12N4O5 > 268 > Laurusin Ohyamycin FORMYCIN B Formycin B D-Ribitol, 1,4-anhydro-1-C-(6,7-dihydro-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-, (S)- 7H-Pyrazolo[4,3-d]pyrimidin-7-one, 1,4-dihydro-3-.beta.-D-ribofuranosyl- 7H-Pyrazolo[4,3-d]pyrimidin-7-one, 1,4-dihydro-3-.beta.-D-ribofuranosyl- $$$$ NSC 121849 CML DOM 04181610412D 31 37 0 0 0 0 0 0 0 0999 V2000 6.2602 0.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4330 3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0519 7.9842 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2862 7.8238 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3872 2.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3740 3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3776 4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4422 5.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2024 5.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1731 8.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4725 4.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1217 3.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4137 1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0639 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0822 4.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5092 6.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4880 5.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1666 6.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 5.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 2.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 6.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0097 7.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 2.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 6.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 7.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 9.2785 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 15 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 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 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 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 13 14 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 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 20 25 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 24 25 2 0 0 0 0 24 29 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M CHG 2 3 -1 4 1 M END > 121849 > 556504 > C24H28N2O5 > 425 $$$$ NSC 136035 CML DOM 04181610412D 11 9 0 0 0 0 0 0 0 0999 V2000 -2.5245 -2.8726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 -2.2231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 136035 > 558412 > C5H12N2O3.2ClH > 221 > DL-4-Oxalysine dihydrochloride OXALYSINE,DL-4- DIHYDROCHLORIDE $$$$ NSC 156219 CML DOM 04181610412D 57 60 0 0 0 0 0 0 0 0999 V2000 -2.4214 -6.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -4.9229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -6.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -4.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 2.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1019 5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9936 6.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 6.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 7.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 7.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 7.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9407 4.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 -0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4627 2.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6384 1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2325 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -2.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -3.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4580 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 -2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 -4.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9316 -1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5450 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -4.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0889 -2.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 -4.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 -4.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 -3.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 2.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8801 0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1384 1.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9210 3.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -1.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2751 4.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6539 5.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7890 6.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2371 6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9556 7.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8656 7.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 -5.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 8.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 9.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 8.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1855 8.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 -5.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9158 -5.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2285 7.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9939 -5.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 -5.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6224 -1.2439 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 11 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 42 1 0 0 0 0 8 14 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 52 1 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 39 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 37 1 0 0 0 0 18 23 1 0 0 0 0 18 36 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 53 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 35 1 0 0 0 0 23 38 1 0 0 0 0 24 28 1 0 0 0 0 24 57 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 50 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 45 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 M END > 156219 > 11031-85-9 > 434167, 26732585 > C40H51NO15 > 786 > STREPTOVARICIN G Streptovaricin G Streptovaricinoic acid, 16-hydroxy-, methyl ester $$$$ NSC 186301 CML DOM 04181610412D 29 31 0 0 0 0 0 0 0 0999 V2000 -4.1577 -3.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 3.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 2.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 0.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 -2.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 -2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 -2.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2294 -0.4946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9052 0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 2.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 1.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -3.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -5.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -4.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 4.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 5.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0562 3.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 3.5586 0.0000 C 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 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 28 1 0 0 0 0 5 10 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 12 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 6 0 0 0 18 19 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 26 27 1 0 0 0 0 28 29 1 0 0 0 0 M END > 186301 > 2730-71-4 > 447821, 92763424 > C22H25NO5S > 416 > THIOCOLCHICINE THIOCOLCHICINE Thiocolchicine Colchicine, 10-demethoxy-10-(methylthio)- Acetamide, N-[5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-, (S)- Colchicine, 10-thio- $$$$ NSC 255112 CML DOM 04181610412D 49 51 0 0 0 0 0 0 0 0999 V2000 8.3559 6.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 -2.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3476 5.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8688 4.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5778 0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7553 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2968 7.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8605 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3817 1.7809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8180 6.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8097 4.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9280 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3310 3.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5855 2.6762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8389 1.3752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9819 -3.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0565 2.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2719 4.0908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4817 -3.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9284 2.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7424 4.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6881 -4.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4148 0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7341 3.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8911 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9236 -2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2212 5.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0078 -3.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3172 -4.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2061 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6052 -1.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2046 3.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6917 6.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3999 -2.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6833 4.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9150 -4.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6056 -3.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 6.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9249 -3.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2802 5.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3945 -4.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5823 -5.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4378 -0.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5656 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5847 -2.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 40 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 42 1 0 0 0 0 4 8 1 0 0 0 0 4 41 1 0 0 0 0 5 12 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 16 17 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 44 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 29 1 0 0 0 0 23 26 1 0 0 0 0 24 30 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 34 1 0 0 0 0 27 32 1 0 0 0 0 28 36 1 0 0 0 0 28 33 1 0 0 0 0 28 30 1 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 31 39 1 0 0 0 0 32 36 2 0 0 0 0 33 48 1 0 0 0 0 34 37 1 0 0 0 0 35 37 1 0 0 0 0 38 39 2 0 0 0 0 39 49 1 0 0 0 0 M END > 255112 > 65764-43-4 > 138259 > C34H48N4O10 > 673 > 19-Formylgeldanamycin N-morpholinoimine 19-Formylgeldanamycin-N-aminomorpholine adduct $$$$ NSC 269756 CML DOM 04181610412D 46 51 0 0 0 0 0 0 0 0999 V2000 5.8553 1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8553 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2648 -0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 2.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7524 -0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0514 1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7524 2.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4477 2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7872 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1693 0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0372 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3504 -0.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6495 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9409 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9485 -0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6495 1.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9485 -1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6495 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6495 -4.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3504 -4.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0514 -4.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7524 -4.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 -4.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 -4.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 -2.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8553 -5.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8553 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3553 -4.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 -0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 3.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9043 -6.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3504 -3.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6653 -1.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1635 3.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3505 -6.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6495 -7.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6005 -7.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 -5.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8553 -4.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8505 -6.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 -0.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 2.6540 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 46 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 1 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 33 1 6 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 34 1 6 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 37 1 1 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 1 0 0 0 10 16 1 0 0 0 0 11 12 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 16 14 1 1 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 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 23 1 0 0 0 0 22 36 1 1 0 0 0 22 39 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 25 27 1 1 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 35 1 6 0 0 0 26 43 1 0 0 0 0 28 43 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 29 43 1 0 0 0 0 43 30 1 1 0 0 0 32 33 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 6 0 0 0 39 44 1 0 0 0 0 M END > 269756 > 63783-94-8 > 570349, 92763438 > C29H38O11 > 563 > BACCHARINOL Baccharinol Maytanbutacine Modified new trichothecene BACCHARINOL (B800157K385 AND F351) Verrucarin A, 7'-deoxo-2'-deoxy-2',3'-epoxy-4'8-dihydroxy-7'-(1-hydroxyethyl)- $$$$ NSC 314018 CML DOM 04181610412D 46 49 0 0 0 0 0 0 0 0999 V2000 6.3891 -13.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 -9.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 -22.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 -21.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -15.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -17.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 -6.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 -14.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 -13.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 -11.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -17.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -11.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -8.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 -8.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 -9.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -12.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 -15.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 -15.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 -16.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -13.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -16.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 -11.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -8.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 -14.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 -10.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 -17.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 -9.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -20.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -19.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -16.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -9.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 -8.6305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -16.6987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0949 -15.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -7.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -18.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2795 -8.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 -19.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 -10.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 -16.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 -7.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 -18.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -17.7191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 -7.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2528 -14.8583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5653 -6.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 25 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 30 1 0 0 0 0 6 33 1 0 0 0 0 7 41 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 9 18 2 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 12 22 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 23 1 0 0 0 0 15 25 2 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 30 1 0 0 0 0 21 42 1 0 0 0 0 22 39 1 0 0 0 0 23 31 1 0 0 0 0 23 41 1 0 0 0 0 24 30 1 0 0 0 0 24 40 1 0 0 0 0 26 33 1 0 0 0 0 26 36 2 0 0 0 0 27 32 1 0 0 0 0 27 37 2 0 0 0 0 27 39 1 0 0 0 0 28 29 1 0 0 0 0 29 38 2 0 0 0 0 29 42 1 0 0 0 0 30 40 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 32 44 1 0 0 0 0 34 45 1 0 0 0 0 35 46 1 0 0 0 0 M END > 314018 > 72902-38-6 > 573858, 92763839 > C31H41ClN2O9 > 621 > TN-006 ANSAMITOCIN DERIV Maytansine, 2'-de(acetylmethylamino)-O(20)-demethyl-2'-methyl- Maytansine, 2'-de(acetylmethylamino)-O20-demethyl-2'-methyl- 4,24-Dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosane, maytansine deriv. $$$$ NSC 354844 CML DOM 04181610412D 37 41 0 0 0 0 0 0 0 0999 V2000 3.7361 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 0.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 3.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 4.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 3.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 3.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 4.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 -2.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 -2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 -0.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 -4.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1284 -2.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9323 -2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 -1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1284 0.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 3.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 4.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 6.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 6.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 6.2090 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 616348 CML DOM 04181610412D 44 49 0 0 0 0 0 0 0 0999 V2000 -16.0434 -0.1084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -16.1185 7.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1185 5.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8194 4.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5204 5.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5204 7.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8194 7.7585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2214 4.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9223 5.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9223 7.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2214 7.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5451 7.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4267 6.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.5451 5.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1552 8.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6470 8.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5286 7.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9185 6.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2571 10.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7488 10.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.6305 9.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.0204 7.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8016 10.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.3589 11.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.7596 9.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3617 11.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.8002 5.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8194 3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1185 2.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6233 4.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6233 3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9223 2.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3242 2.5085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3242 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 2.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 0.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 -1.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -1.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 1.0085 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 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 28 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 6 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 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 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 27 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 6 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 28 29 1 0 0 0 0 30 31 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 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > 616348 > 487652 > C33H38N4O6.ClH > 623 > Irinotecan hydrochloride Irinotecan Camptosar Campto CPT 11 Camptothecin 11 [1,4'-Bipiperidine]-1'-carboxylic acid, 4,11-diethyl-3,4,12, 14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7] indolizino[1,2-b]quinolin-9-yl ester, monohydrochloride (S)- $$$$ NSC 93373 CML DOM 04181610412D 33 37 0 0 0 0 0 0 0 0999 V2000 4.1360 4.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 7.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5300 12.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4597 9.0498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 14.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9003 12.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 11.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1540 10.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 10.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 8.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 7.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 8.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 7.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 5.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 6.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 5.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 5.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 6.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 5.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 3.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 3.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 3.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 7.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 9.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 2.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 4.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 9.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 18 2 1 1 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 10 4 1 6 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 10 1 0 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 33 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 16 32 1 1 0 0 0 17 19 1 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 19 30 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 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 1 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > 93373 > 6100-99-8 > 399191, 92763407 > C23H33NO6 > 420 > Strophanthidin oxime Strophanthidin, oxime Card-20-enolide, 3,5,14-trihydroxy-19-(hydroxyimino)-, (3.beta.,5.beta.)- 5.beta.-Card-20(22)-enolide, 3.beta.,5,14-trihydroxy-19-oxo-, oxime $$$$ NSC 100858 CML DOM 04181610412D 26 27 0 0 0 0 0 0 0 0999 V2000 6.2207 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 4.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -2.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -0.4754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 100858 > 403966 > C14H25N3O9 > 379 > d-Inositol Kasugamycin KASUAGAMYCIN $$$$ NSC 112906 CML DOM 04181610412D 13 14 0 0 0 0 0 0 0 0999 V2000 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 112906 > 29914-01-0 > 410353, 93577105 > C10H14O3 > 182 > RAMULOSIN Ramulosin $$$$ NSC 127445 CML DOM 04181610412D 17 17 0 0 0 0 0 0 0 0999 V2000 0.9241 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 5.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 127445 > 4562-39-4 > 419114, 99356001 > C12H20N2O3 > 240 > ASPERGILLIC ACID, HYDROXY Aspergillic acid, hydroxy- $$$$ NSC 145150 CML DOM 04181610412D 19 21 0 0 0 0 0 0 0 0999 V2000 1.6560 -0.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 -2.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6714 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 0.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 -0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 -1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -0.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8614 -2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 -2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 -3.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -3.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0896 2.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 -4.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4396 -5.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9105 -4.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1932 1.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 145150 > 70857-52-2 > 428898, 99356329 > C15H16O4 > 260 > U 36699 PENTALENOPYRAN-5-CARBOXYLIC ACID DERIV Pentaleno[1,6a-c]pyran-5-carboxylic acid, 1,2,4,4a,6a,7-hexahydro-7,8-dimethyl-1-methylene-2-oxo- $$$$ NSC 172946 CML DOM 04181610412D 28 30 0 0 0 0 0 0 0 0999 V2000 -3.9141 -3.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 3.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 -0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 -1.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5279 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 -2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -2.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 -1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 -0.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 2.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -3.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 -4.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -4.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 -6.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 4.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 5.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 4.1680 0.0000 O 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 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 28 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 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 15 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 22 1 6 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 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 172946 > 7336-33-6 > 444386, 92763422 > C21H23NO6 > 385 > 3-DESMETHYLCOLCHICINE COLCHICINE,3-DESMETHYL Acetamide, N-(5,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)- Colchicine, O(3)-demethyl- $$$$ NSC 244387 CML DOM 04181610412D 23 23 0 0 0 0 0 0 0 0999 V2000 5.4005 2.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 0.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6347 -0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 -1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 -3.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 -2.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0508 -1.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 -3.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 -1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 -4.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2644 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0144 -7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5144 -7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2644 -8.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7644 -8.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5144 -10.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7644 -11.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5143 -2.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2643 -1.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2643 -3.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2644 -11.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 244387 > 469-77-2 > 135736, 99360650 > C17H28O6 > 328 > SPICULISPORIC ACID Spiculesporic acid Spiculisporic acid $$$$ NSC 267033 CML DOM 04181610412D 23 26 0 0 0 0 0 0 0 0999 V2000 0.0163 6.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 4.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 6.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 6.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 7.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 7.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 4.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 5.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 3.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9003 5.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 6.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 6.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 5.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 8.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 3.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 3.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1847 8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 7.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7313 8.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9038 6.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 18 4 1 6 0 0 0 5 6 1 0 0 0 0 8 5 1 6 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 14 9 1 0 0 0 0 9 17 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 6 0 0 0 16 10 1 6 0 0 0 11 12 1 0 0 0 0 13 11 1 6 0 0 0 11 19 1 1 0 0 0 13 14 1 0 0 0 0 14 20 1 1 0 0 0 15 16 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 267033 > 4682-50-2 > 140296, 92764136 > C17H24O4 > 292 > WG 696 Trichodermin Trichoderonin Trichothec-9-en-4-ol, 12,13-epoxy-, acetate, (4.beta.)- Trichothec-9-en-4.beta.-ol, 12,13-epoxy-,, acetate $$$$ NSC 292222 CML DOM 04181610412D 46 49 0 0 0 0 0 0 0 0999 V2000 6.3891 -13.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 -9.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 -22.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 -21.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -15.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -17.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2528 -14.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 -6.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 -14.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 -13.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 -11.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -17.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -11.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -8.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 -8.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 -9.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -12.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 -15.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 -15.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 -16.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -13.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -16.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 -11.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -8.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 -14.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 -10.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 -17.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 -9.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -20.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -19.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -16.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -9.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 -8.6305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -16.6987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -7.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -18.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2795 -8.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 -19.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 -10.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 -16.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0949 -15.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 -7.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 -18.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -17.7191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 -7.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5653 -6.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 31 1 0 0 0 0 6 34 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 10 19 2 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 22 1 0 0 0 0 12 27 1 0 0 0 0 13 23 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 24 1 0 0 0 0 16 26 2 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 31 1 0 0 0 0 22 43 1 0 0 0 0 23 39 1 0 0 0 0 24 32 1 0 0 0 0 24 42 1 0 0 0 0 25 31 1 0 0 0 0 25 40 1 0 0 0 0 27 34 1 0 0 0 0 27 36 2 0 0 0 0 28 33 1 0 0 0 0 28 37 2 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 30 38 2 0 0 0 0 30 43 1 0 0 0 0 31 40 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 45 1 0 0 0 0 35 46 1 0 0 0 0 M END > 292222 > 66584-72-3 > 571989 > C32H43ClN2O9 > 635 > TAM-330 Tam 330 Ansamitocin P 3 Ansamitocin P-3 MAYTANSINE DERIV Maytansinol isobutyrate Maytansine, 2'-de(acetylmethylamino)-2'-methyl- 4,24-Dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosane, maytansine deriv. $$$$ NSC 332294 CML DOM 04181610412D 35 37 0 0 0 0 0 0 0 0999 V2000 3.5305 7.0839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3469 11.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3399 11.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8566 7.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5166 9.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 14.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 14.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 12.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 14.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8434 11.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1835 10.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6869 10.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 11.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 11.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 9.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 9.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 8.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3601 7.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 8.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 7.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 6.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1765 10.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 6.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 6.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 6.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9999 13.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3532 7.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 12.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 12.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 11.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 15.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 13.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 15.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 15.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 16.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 11 2 1 6 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 1 0 0 0 15 4 1 1 0 0 0 5 22 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 7 6 1 1 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 31 1 0 0 0 0 9 8 1 1 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 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 19 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > 332294 > 89945-32-4 > 459364, 26665256 > C19H26N2.C4H6O6 > 433 $$$$ NSC 403169 CML DOM 04181610412D 24 27 0 0 0 0 0 0 0 0999 V2000 -5.1668 -5.3491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -9.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 -5.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 -3.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -3.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -3.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -5.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -6.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -6.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -8.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -8.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4658 -7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7648 -5.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4658 -6.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0639 -6.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0639 -7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7648 -8.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 -3.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -9.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -10.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -2.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -4.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 22 1 0 0 0 0 M END > 403169 > 7008-42-6 > 473612, 121283715 > C20H19NO3 > 321 > Acronine 42339 ACRONINE NSC 403169 ACRONYCINE Acromycine Acronycine NCI-C01536 Compound 42339 3,12-Dihydro-6-methoxy-3,3,12-trimethyl-7H-pyrano[2,3-c]acridin-7-one $$$$ NSC 99792 CML DOM 04181610412D 26 32 0 0 0 0 0 0 0 0999 V2000 4.9492 0.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9752 7.8238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0762 2.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0630 3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0666 4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1312 5.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8914 5.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8621 8.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1615 4.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8107 3.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 4.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1982 6.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 5.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 6.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 5.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 2.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 6.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 7.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7409 7.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 99792 > 465-62-3 > 403431, 99355752 > C21H22N2O3 > 350 > Pseudostrychnine $$$$ NSC 106969 CML DOM 04181610412D 26 28 0 0 0 0 0 0 0 0999 V2000 -5.4707 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9659 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 106969 > 17313-52-9 > 407011, 92763963 > C18H16O8 > 360 > CENTAUREIDIN Centaureidin $$$$ NSC 121859 CML DOM 04181610412D 15 16 0 0 0 0 0 0 0 0999 V2000 -8.2544 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -3.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5535 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1517 -5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 121859 > 5985-05-7 > 556507 > C11H13NO2.BrH > 272 > DIOXOLOISOQUINOLINE DERIV Hydrohydrastine hydrobromide Hydrohydrastinine, hydrobromide 1,3-Dioxolo[4,5-g]isoquinoline, 5,6,7,8-tetrahydro-6-methyl-, hydrobromide 1,3-Dioxolo[4,5-g]isoquinoline, 5,6,7,8-tetrahydro-6-methyl-, hydrobromide $$$$ NSC 136044 CML DOM 04181610412D 50 55 0 0 0 0 0 0 0 0999 V2000 -13.4919 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4919 -11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 -13.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 -11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5948 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8939 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1929 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4919 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7910 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0900 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3891 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5948 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1929 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7910 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3891 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8939 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4919 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0900 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0900 -11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -14.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8939 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8939 -11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -11.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5195 -7.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4837 -6.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 -5.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 28 2 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 11 1 0 0 0 0 12 4 1 1 0 0 0 26 5 1 6 0 0 0 5 30 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 46 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 43 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 13 21 1 0 0 0 0 13 47 1 6 0 0 0 13 48 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 24 2 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 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 29 2 0 0 0 0 27 38 1 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 40 1 0 0 0 0 33 34 1 0 0 0 0 33 39 1 0 0 0 0 34 36 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 48 49 1 0 0 0 0 M END > 136044 > 23666-50-4 > 558415 > C36H48N2O12 > 701 > RHODOMYCIN A Rhodomycin A $$$$ NSC 156236 CML DOM 04181610412D 18 20 0 0 0 0 0 0 0 0999 V2000 -3.1138 1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 3.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 2.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 1.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 -0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 -2.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 2.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 -3.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 -4.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -2.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 3.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -2.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 M END > 156236 > 5956-04-7 > 434181, 99357741 > C15H18O3 > 246 > ACHILLIN Achillin Azuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-, [3R-(3.alpha.,3a.beta.,9a.beta.,9b.alpha.)]- Guaia-1(10),3-dien-12-oic acid, 6.alpha.-hydroxy-2-oxo-, .gamma.-lactone, (11R)- $$$$ NSC 208734 CML DOM 04181610412D 58 64 0 0 0 0 0 0 0 0999 V2000 -17.5131 0.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7631 1.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5131 0.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7631 -3.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5131 -4.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -3.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -6.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 -4.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 -3.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -8.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -7.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -6.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 -9.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 -8.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -7.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -8.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 -7.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3502 -6.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3143 -5.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 -7.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -6.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 -5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -4.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8013 -3.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -5.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 -4.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 -4.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -6.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2631 -6.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2631 -3.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0131 -4.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2631 -3.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5131 -2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2631 -1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7631 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0131 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7631 -1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2631 -1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2631 1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0131 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5131 -2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5131 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0131 -2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5131 0.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -9.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 -10.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7503 -11.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5131 -4.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0131 -7.5034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5131 -7.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2631 -8.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -10.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -11.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 -10.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -12.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 -4.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 -2.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 41 2 0 0 0 0 2 37 1 0 0 0 0 2 40 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 42 1 0 0 0 0 4 33 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 28 1 0 0 0 0 6 31 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 8 1 6 0 0 0 8 28 1 0 0 0 0 9 26 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 23 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 53 1 1 0 0 0 14 20 1 0 0 0 0 14 46 1 6 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 25 57 1 0 0 0 0 27 58 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 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 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 45 1 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 42 44 1 0 0 0 0 47 48 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > 208734 > 57576-44-0 > 125750 > C42H53NO15 > 812 > MA 144-A1 NSC 208734 Aclarubicin Aclacinomycin Aclucinomycin A Aclacinomycin A ACLACINOMYCIN A ACLACINOMYCIN A ACLACINOMYCIN A Antibiotic MA144-A1 $$$$ NSC 259968 CML DOM 04181610412D 61 65 0 0 0 0 0 0 0 0999 V2000 -6.7079 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5186 3.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 3.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -1.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 11.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 6.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 8.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -5.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 -4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -7.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 -6.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 7.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 9.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -5.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -5.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -8.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 -5.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 6.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 7.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 -3.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -7.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 9.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 -6.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 -6.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 -8.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 -1.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2302 2.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 2.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 -4.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 -2.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -1.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8208 -0.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2571 3.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 1.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 -3.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 4.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -2.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 1.3128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 -2.8204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 3.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 -2.7978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 4.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 0.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -7.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 -1.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3070 -0.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 5.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4105 1.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8514 -5.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 6.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -0.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -8.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 10.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2415 1.6123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5112 -3.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 5.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -5.8137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 -1.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 7 56 1 0 0 0 0 8 14 2 0 0 0 0 8 21 1 0 0 0 0 9 15 1 0 0 0 0 9 21 2 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 22 2 0 0 0 0 12 23 1 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 24 2 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 19 25 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 22 33 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 55 1 0 0 0 0 28 35 1 0 0 0 0 28 42 1 0 0 0 0 29 36 1 0 0 0 0 29 41 1 0 0 0 0 30 37 1 0 0 0 0 30 43 1 0 0 0 0 31 38 1 0 0 0 0 31 44 1 0 0 0 0 32 39 1 0 0 0 0 32 45 1 0 0 0 0 33 34 1 0 0 0 0 33 48 1 0 0 0 0 34 40 1 0 0 0 0 34 46 1 0 0 0 0 35 41 1 0 0 0 0 35 49 2 0 0 0 0 36 45 1 0 0 0 0 36 50 2 0 0 0 0 37 46 1 0 0 0 0 37 51 2 0 0 0 0 38 42 1 0 0 0 0 38 52 2 0 0 0 0 39 43 1 0 0 0 0 39 53 2 0 0 0 0 40 44 1 0 0 0 0 40 54 2 0 0 0 0 41 57 1 0 0 0 0 42 58 1 0 0 0 0 43 59 1 0 0 0 0 47 60 1 0 0 0 0 48 61 1 0 0 0 0 M END > 259968 > 64755-14-2 > 569465, 92763432 > C40H48N6O10 > 773 > BOUVARDIN BOUVARDIN NSC 259968 From fraction F049 of Bouvardia ternifolia (S)-Cyclic(D-alanyl-L-alanyl-N,O-dimethyl-L-tyrosyl-L-alanyl-.beta.-hydroxy-N-methyl-L-tyrosyl-3-hydroxy-N-methyl-L-tyrosyl) cyclic (54.fwdarw.63)-ether Cyclic(D-alanyl-L-alanyl-N,O-dimethyl-L-tyrosyl-L-alanyl-.beta.-hydroxy-N-methyl-L-tyrosyl-3-hydroxy-N-methyl-L-tyrosyl), cyclic(54.fwdarw.63)-ether, (S)- Bouvardin 22-Oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.218,2-1.123,27]tritriacontane, cyclic peptide deriv. $$$$ NSC 269760 CML DOM 04181610412D 46 52 0 0 0 0 0 0 0 0999 V2000 6.4858 -6.8194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6569 -5.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8995 -7.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 3.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2041 -7.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6445 -3.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5650 3.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9039 -5.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0020 3.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2868 2.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7893 4.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8661 -5.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7492 2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7492 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9283 -1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2679 -6.7547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2491 -0.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4723 -7.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8164 -5.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5837 2.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4001 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9915 1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3930 4.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2868 -0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4493 0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4695 -0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2389 -1.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0387 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9460 -3.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -5.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -3.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 -5.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9106 -6.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4037 -5.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2810 -8.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1196 -4.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9531 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9088 -6.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8445 -4.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39 1 1 1 0 0 0 2 38 2 0 0 0 0 3 39 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 29 1 0 0 0 0 4 41 1 6 0 0 0 5 8 1 0 0 0 0 6 39 1 0 0 0 0 6 10 1 0 0 0 0 6 42 1 6 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 6 0 0 0 8 11 1 0 0 0 0 10 40 1 0 0 0 0 10 43 1 1 0 0 0 11 13 1 6 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 37 12 1 6 0 0 0 12 28 1 0 0 0 0 12 30 1 0 0 0 0 14 17 1 0 0 0 0 26 15 1 1 0 0 0 15 27 1 0 0 0 0 16 36 1 0 0 0 0 16 40 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 1 0 0 0 18 19 1 6 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 18 21 1 0 0 0 0 36 20 1 1 0 0 0 21 31 1 0 0 0 0 23 22 1 1 0 0 0 23 36 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 31 2 0 0 0 0 26 27 1 0 0 0 0 28 26 1 1 0 0 0 28 44 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 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 M END > 269760 > 63814-58-4 > 140917, 92764139 > C29H38O11 > 563 > B8 Isobaccharin ISOBACCHARIN (B800157K389) Modified new trichothecene Verrucarin A, 7'-deoxo-2'-deoxy-2',3':9,10-diepoxy-9,10-dihydro-4'-hydroxy-7'-(1-hydroxyethyl) Verrucarin A, 7'-deoxo-2'-deoxy-2',3':9,10-diepoxy-9,10-dihydro-4'-hydroxy-7'-(1-hydroxyethyl)- $$$$ NSC 316458 CML DOM 04181610412D 19 21 0 0 0 0 0 0 0 0999 V2000 2.3236 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 -5.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -6.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -4.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 -4.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3519 -9.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -8.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -7.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > 316458 > 456272, 92763841 > C11H13N5O3 > 263 > Neplanocin A (-)-Neplanocin A 3-Cyclopentene-1,2-diol, 5-(6-amino-9H-purin-9-yl)- 3-(hydroxymethyl)-, [1S-(1.ALPHA.,2.ALPHA.,5.BETA.)]- 3-Cyclopentene-1,2-diol, 5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)-, (1S,2R,5R)- $$$$ NSC 355637 CML DOM 04181610412D 31 33 0 0 0 0 0 0 0 0999 V2000 4.1048 7.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 8.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 9.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 6.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7029 7.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7029 8.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 4.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8757 3.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8757 6.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8757 9.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3381 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3381 6.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5108 5.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9889 7.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5108 4.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3381 9.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8623 3.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2389 9.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4889 10.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7389 9.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 9.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 10.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 6.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 7.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 4.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 4.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6719 1.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5723 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4889 7.9546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4889 10.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7389 11.8517 0.0000 C 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 23 1 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 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 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 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 27 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 14 29 1 0 0 0 0 15 17 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 M END > 355637 > 464542, 92763347 > C23H27NO7 > 429 > COLCHICINE, N-CARBETHOXY-DEACETYL (S)-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO[A]HEPTALEN-7-YL)CARBAMIC ACID, ETHYL ESTER Carbamic acid, 5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl-, ethyl ester, (S)- Carbamic acid, (5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)-, ethyl ester, (S)- $$$$ NSC 642099 CML DOM 04181610412D 32 36 0 0 0 0 0 0 0 0999 V2000 -1.1860 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -1.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -1.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 -0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -0.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 -1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 -0.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 1.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 1.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 1.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 1.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 -0.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -1.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -2.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -2.8531 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 8 4 1 6 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 14 1 0 0 0 0 15 6 1 6 0 0 0 8 29 1 0 0 0 0 9 11 1 1 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 16 12 1 6 0 0 0 12 17 1 1 0 0 0 13 14 1 0 0 0 0 18 13 1 6 0 0 0 13 24 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 1 0 0 0 15 16 1 0 0 0 0 19 18 1 6 0 0 0 18 27 1 1 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 1 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 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 M END > 642099 > 501060, 92763735 > C22H30O7 > 406 > Longikaurin B $$$$ NSC 93674 CML DOM 04181610412D 46 52 0 0 0 0 0 0 0 0999 V2000 11.2283 -0.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9293 -1.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6302 -0.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6302 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9293 1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 -0.8773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3312 1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4724 -2.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0994 -4.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5945 -3.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2466 -5.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5073 -7.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0080 -7.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2837 -5.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2969 -8.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5873 -9.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0880 -9.6586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3783 -10.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 -1.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5273 1.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8264 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3312 -1.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3207 -2.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 -4.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1930 -4.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4686 -5.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 -8.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 -7.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -5.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5715 -9.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2984 -8.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2215 -9.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8787 -10.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8787 -11.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5797 -12.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2806 -11.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9142 -10.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3965 -9.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6379 -1.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0805 -12.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8490 -1.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1140 -9.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3405 -2.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5865 -1.3805 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 41 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 3 24 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 22 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 24 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 16 1 0 0 0 0 12 13 1 0 0 0 0 12 45 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 15 33 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 19 33 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 1 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 29 32 1 0 0 0 0 30 31 2 0 0 0 0 32 39 1 0 0 0 0 33 34 1 0 0 0 0 33 44 1 1 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 40 2 0 0 0 0 45 46 1 0 0 0 0 M END > 93674 > 552892 > C36H38N2O6 > 595 > AROMOLINE Aromoline $$$$ NSC 100880 CML DOM 04181610412D 28 30 0 0 0 0 0 0 0 0999 V2000 1.8466 1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4447 0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4447 1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 2.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7438 -0.5515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0428 0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0428 1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7438 2.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4694 -0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3511 0.9485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4694 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0795 -1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5713 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4529 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8428 0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7245 2.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9447 -0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1814 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8264 0.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6731 -3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5548 -2.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2832 -4.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7915 -4.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2997 -4.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8079 -4.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8707 4.2302 0.0000 Na 0 3 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 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 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 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 20 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 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 6 0 0 0 20 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 26 27 1 0 0 0 0 M CHG 1 28 1 M END > 100880 > 25387-67-1 > 301160 > C20H18N2O5.Na > 389 > FDA 1660 Sodium camptothecin Camptothecin sodium Camptothecine sodium CAMPTOTHECIN SODIUM SALT Camptothecin, sodium salt CAMPTOTHECIN, SODIUM SALT 21,22-Secocamptothecin-21-oic acid, monosodium salt 20(S)-Camptothecin sodium salt Indolizino[1,2-b]quinoline-7-acetic acid,.alpha.-ethyl- 9,11-dihydro-.alpha.-hydroxy-8-(hydroxymethyl)-9-oxo-,monosodium salt, (S)- $$$$ NSC 112907 CML DOM 04181610412D 17 18 0 0 0 0 0 0 0 0999 V2000 0.7500 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -10.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -7.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -7.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -10.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -7.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -11.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 112907 > 18771-50-1 > 410354 > C9H16N2O6 > 248 > THU H4 U U 23284 TETRAHYDROURIDINE Tetrahydrouridine 2(1H)-Pyrimidinone, tetrahydro-4-hydroxy-1-.beta.-D-ribofuranosyl- 2(1H)-Pyrimidinone, tetrahydro-4-hydroxy-1-.beta.-D-ribofuranosyl- $$$$ NSC 127473 CML DOM 04181610412D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1337 5.9161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 5.4526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 2.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 6.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 7.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 4.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 1.7177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 5.4526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 4.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 2.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 5.9161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 0.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 -2.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 -1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 2.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 -2.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 -4.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -2.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 127473 > 10118-85-1 > 419139 > C10H14N2O3S > 242 > Lydimycin U-15,965 DEHYDROBIOTIN, ALPHA .alpha.-Dehydrobiotin Dehydrobiotin, .alpha.- Biotin, .alpha.-dehydro- 2-Pentenoic acid, 5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-, [3aS-(3a.alpha.,4.beta.,6a.alpha.)]- 2-Pentenoic acid, 5-(2,3,3a.alpha.,4.alpha.,6,6a.alpha.-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-, (+)- $$$$ NSC 145612 CML DOM 04181610412D 60 63 0 0 0 0 0 0 0 0999 V2000 -1.0154 17.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8601 5.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8844 3.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1657 2.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8058 12.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0514 3.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 11.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 18.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 20.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 5.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8082 9.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4200 7.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 7.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 9.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8082 10.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7534 17.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 16.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8614 15.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9125 15.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9125 16.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 14.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3103 15.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 17.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3614 15.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7082 16.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 15.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6700 6.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 5.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3104 4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3615 4.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 6.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6094 5.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8615 4.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4200 11.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 13.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6700 13.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 11.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6093 14.3163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9572 18.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 18.8163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4497 17.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5495 17.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5225 4.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0573 2.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 14.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8600 14.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 1.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 10.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 13.1753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 5.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5879 2.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5225 15.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 19.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1846 18.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0457 17.5742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9485 2.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4431 1.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 36 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 42 1 0 0 0 0 10 42 1 0 0 0 0 11 53 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 51 1 0 0 0 0 16 36 2 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 19 23 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 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 22 37 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 52 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 53 1 0 0 0 0 33 46 1 0 0 0 0 34 47 1 0 0 0 0 35 54 1 0 0 0 0 36 38 1 0 0 0 0 37 40 1 0 0 0 0 37 48 2 0 0 0 0 38 41 1 0 0 0 0 38 49 2 0 0 0 0 39 50 2 0 0 0 0 39 54 1 0 0 0 0 40 51 1 0 0 0 0 40 52 1 0 0 0 0 41 55 1 0 0 0 0 43 56 1 0 0 0 0 44 57 1 0 0 0 0 45 58 1 0 0 0 0 46 59 1 0 0 0 0 47 60 1 0 0 0 0 M END > 145612 > 4135-85-7 > 559725 > C40H54N2O12 > 755 $$$$ NSC 177383 CML DOM 04181610412D 60 65 0 0 0 0 0 0 0 0999 V2000 -3.8289 -0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 -1.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8288 7.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 6.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 3.1265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 -1.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 6.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 2.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 -2.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 4.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 5.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 -1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -2.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 -1.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -4.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 6.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 -3.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 -4.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 -3.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 6.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 -0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 7.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 -2.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 -4.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 -5.6648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 -2.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 -3.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 6.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1003 -6.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 -4.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 -7.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 6.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0159 -2.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7100 -1.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6034 -5.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9484 4.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -7.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 6.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 4.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2711 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7235 -0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 5.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0051 -6.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4530 1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2433 2.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 4.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3598 2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -3.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6015 4.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 -0.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 8.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 8.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 8.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5527 -6.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4576 -7.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9529 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 4 48 1 0 0 0 0 5 8 1 0 0 0 0 5 49 1 0 0 0 0 6 14 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 10 18 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 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 13 50 1 0 0 0 0 14 16 2 0 0 0 0 15 20 1 0 0 0 0 15 53 1 0 0 0 0 16 21 1 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 17 54 1 0 0 0 0 18 19 2 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 23 25 2 0 0 0 0 24 30 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 2 0 0 0 0 27 31 1 0 0 0 0 28 36 1 0 0 0 0 28 29 2 0 0 0 0 30 34 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 37 1 0 0 0 0 32 58 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 34 44 1 0 0 0 0 35 36 1 0 0 0 0 36 42 1 0 0 0 0 37 45 1 0 0 0 0 38 41 2 0 0 0 0 39 45 1 0 0 0 0 40 44 1 0 0 0 0 41 44 1 0 0 0 0 41 47 1 0 0 0 0 42 46 1 0 0 0 0 42 43 2 0 0 0 0 45 59 1 0 0 0 0 46 47 2 0 0 0 0 46 60 1 0 0 0 0 M END > 177383 > 23412-26-2 > 446184 > C43H54N2O14 > 823 > TOLYPOMYCIN Y Tolypomycin Y Tolypromycin Y $$$$ NSC 247562 CML DOM 04181610412D 32 34 0 0 0 0 0 0 0 0999 V2000 0.7195 1.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 -0.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 2.5415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 7.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6381 6.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 4.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 2.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 4.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 5.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 5.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 6.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 7.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 -0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 -2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 -1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -1.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -2.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 -4.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 -5.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 -3.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8285 2.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 3.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 -2.3927 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 0.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -5.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 -6.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -6.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 -7.9636 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 18 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 13 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 7 25 1 0 0 0 0 8 10 1 0 0 0 0 9 28 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 14 15 2 0 0 0 0 14 28 1 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 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 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > 247562 > 568713 > C25H33N3O.ClH > 428 > PRODIGININE HCL, BUTYLCYCLOHEPTYL- Butylcycloheptylprodiginine hydrochloride Butyl cycloheptyl prodiginine hydrochloride Cyclonona[b]pyrrole, 4-butyl-1,4,5,6,7,8,9,10-octahydro-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene]methyl]-, monohydrochloride $$$$ NSC 269146 CML DOM 04181610412D 80 87 0 0 0 0 0 0 0 0999 V2000 -23.3535 -2.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.9023 -4.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.6060 -5.7357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.7174 -3.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -7.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -9.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 -8.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 -10.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 -7.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -3.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 -8.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1468 -4.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6241 -2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -6.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 -1.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2221 -2.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4231 -0.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9721 -0.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2221 0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7551 -6.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1646 -6.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4251 -4.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2760 -3.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8665 -4.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1193 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4183 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8202 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5212 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2221 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4183 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8202 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2221 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1193 -6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5212 -6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 -6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.3176 -1.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.7949 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.3079 -2.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.3437 -4.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.8665 -3.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -7.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0260 -8.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0259 -10.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 -10.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -10.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 -10.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -10.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -10.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -7.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -8.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -7.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 -7.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -4.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7590 -0.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.8046 0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.8307 -2.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.3137 -7.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.4946 -8.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7174 -6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -3.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -4.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 -4.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1193 -7.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -7.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5212 -7.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -12.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 -10.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -1.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0259 -2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1731 1.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7222 0.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2221 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 1 44 1 0 0 0 0 2 24 1 0 0 0 0 2 44 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 55 1 0 0 0 0 5 58 1 0 0 0 0 6 52 1 0 0 0 0 6 55 1 0 0 0 0 7 50 1 0 0 0 0 7 53 1 0 0 0 0 8 47 1 0 0 0 0 8 50 1 0 0 0 0 9 39 2 0 0 0 0 10 13 1 6 0 0 0 10 32 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 14 11 1 6 0 0 0 12 45 1 0 0 0 0 12 48 1 0 0 0 0 14 16 1 0 0 0 0 14 76 1 0 0 0 0 36 15 1 6 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 1 0 0 0 18 21 1 0 0 0 0 18 78 1 0 0 0 0 20 21 1 0 0 0 0 21 79 1 6 0 0 0 21 80 1 0 0 0 0 22 23 1 0 0 0 0 22 64 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 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 31 35 1 0 0 0 0 33 37 2 0 0 0 0 33 65 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 39 1 0 0 0 0 37 70 1 0 0 0 0 38 73 1 0 0 0 0 40 41 1 0 0 0 0 40 61 1 0 0 0 0 41 42 1 0 0 0 0 41 60 1 0 0 0 0 42 43 1 0 0 0 0 42 62 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 49 1 0 0 0 0 48 49 1 0 0 0 0 48 75 1 0 0 0 0 49 74 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 54 1 0 0 0 0 53 54 1 0 0 0 0 53 72 1 0 0 0 0 54 71 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 59 1 0 0 0 0 57 69 1 0 0 0 0 58 59 1 0 0 0 0 58 68 1 0 0 0 0 59 66 1 0 0 0 0 66 67 1 0 0 0 0 76 77 1 0 0 0 0 M END > 269146 > 12677-11-1 > 301230, 92763436 > C52H76O24 > 1085 > Variamycin VARIAMYCIN Variamitsin VARIAMYCIN RUSSIAN Antibiotic 6604-9A Mithramycin, 3-C-demethyl-4-C-methyl- Mithramycin, 3(C)-demethyl-4(C)-methyl L-threo-2-Pentulose, 5-deoxy-1-C-[7''-[2,6-dideoxy-3-O-(2,6-dideoxy.beta.-D-arabino-hexopyranosyl)-.beta.-D-arabino-hexapyranosyl]oxy]-3-[(O-2,6-dideoxy-4-O-methyl-.alpha.-L-lyxo-hexapyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.alpha.-D-lyxo-hexopyranosyl-(1.fwdarw.3)-2,6-dideoxy-.beta.-D-arabino-hexopyranosy)]oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl D-arabino-Hexapyranoside, 6-[[2,6-dideoxy-3-O-(2,6-dideoxy-.beta.-D-arabino-hexapyranosyl)-.beta.-D-arabino-hexopyranosyl]oxy]-3-(3,4-dihyroxy-1-methoxy-2-oxopentyl)-1,2,3,4-tetrahydro-8,9-dihydroxy-7-methyl-1-oxo-2-anthryl-O-2,6-dideoxy-4-methoxy-.alpha.-D-lyxo-hexopyranosyl-(1.fwdarw.3)-, .beta. $$$$ NSC 292463 CML DOM 04181610412D 40 45 0 0 0 0 0 0 0 0999 V2000 2.7722 0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 -0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -1.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 -1.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 -0.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 1.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 -2.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 -2.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 -0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 -0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 -1.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 -2.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 2.7724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 2.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 0.7724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 2.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -2.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 -0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -3.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 -1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 2.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 2.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 3.7724 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 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 31 35 1 0 0 0 0 31 36 2 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 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 16 19 1 0 0 0 0 19 20 1 0 0 0 0 38 39 1 0 0 0 0 M END > 292463 > 2841-82-9 > 572040, 92764146 > C29H36O11 > 561 > Monoacetyl verrucarin A epoxide VERRUCARIN A EPOXIDE, MONOACETYL Verrucarin A, O2'-acetyl-9,10-epoxy-9,10-dihydro- Verrucarin A, 2'-O-acetyl-9,10-epoxy-9,10-dihydro-, (9.alpha.,10.alpha.)- Spiro(3,5-methano-14H,20H,21H-oxireno[h][1,6,12]trioxacyclooctadecino[3,4-d][1]benzopyran-4(3H),2'-oxirane), verrucarin A deriv. $$$$ NSC 335989 CML DOM 04181610412D 31 33 0 0 0 0 0 0 0 0999 V2000 -4.1266 -7.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5850 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8840 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2860 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1132 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6508 -2.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8840 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2860 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5850 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1132 -5.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6508 -4.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7640 -6.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 -5.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1132 -7.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 -7.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6508 -8.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1831 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4821 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1831 -5.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5850 -6.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8840 -7.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3171 -9.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4166 -10.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 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 3 18 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 6 0 0 0 10 21 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 17 2 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 23 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 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END > 335989 > 86436-46-6 > 460205, 92763854 > C21H20F3NO6 > 439 > COLCHINE, 2-DEMETHYL, N-TRIFLUORO ACETYL 2-Demethyl-N-trifluoroacetyl-deacetylcolchicine Acetamide, 2,2,2-trifluoro-N-(5,6,7,9-tetrahydro-2-hydroxy-1,3,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)- $$$$ NSC 407308 CML DOM 04181610412D 32 35 0 0 0 0 0 0 0 0999 V2000 -1.6740 -14.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -12.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -12.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -14.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -17.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -17.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -15.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -12.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 13 2 0 0 0 0 4 10 1 0 0 0 0 4 17 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 10 1 0 0 0 0 8 12 2 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 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 16 27 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 30 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 407308 > 529-39-5 > 477088, 121283799 > C22H24O10 > 448 > SAKURANIN Sakuranin $$$$ NSC 99794 CML DOM 04181610412D 30 36 0 0 0 0 0 0 0 0999 V2000 6.1433 0.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3161 3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1693 7.8238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2703 2.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2571 3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2607 4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3253 5.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0855 5.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0562 8.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3556 4.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0048 3.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2968 1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9470 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9653 4.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3923 6.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3711 5.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 6.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 5.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 2.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 6.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8928 7.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 2.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 6.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 7.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9350 7.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 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 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 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 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 17 30 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 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 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 M END > 99794 > 560-30-5 > 403432 > C23H26N2O5 > 410 > Pseudobrucine $$$$ NSC 106995 CML DOM 04181610412D 23 25 0 0 0 0 0 0 0 0999 V2000 3.5221 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 8 1 0 0 0 0 2 11 2 0 0 0 0 2 6 1 0 0 0 0 3 22 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 106995 > 26786-84-5 > 407018, 93577008 > C15H10N2O6 > 314 > Lomofungin U 24792 U-24,792 LOMOFUNGIN Lomondomycin Methyl 6-formyl-4,7,9-trihydroxy-1-phenazinecarboxylate 1-Phenazinecarboxylic acid, 6-formyl-4,7,9-trihydroxy-, methyl ester $$$$ NSC 121860 CML DOM 04181610412D 27 32 0 0 0 0 0 0 0 0999 V2000 -1.7164 -0.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 0.7824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 0.7824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -1.3814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 -1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 -1.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -2.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 0.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 17 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > 121860 > 509-52-4 > 415743 > C21H24N2O3 > 352 > Strychninic acid $$$$ NSC 159632 CML DOM 04181610412D 17 18 0 0 0 0 0 0 0 0999 V2000 -9.0483 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7493 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7493 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7493 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8521 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2265 -3.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2623 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 1 0 0 0 5 9 1 0 0 0 0 5 13 1 6 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 M END > 159632 > 53043-28-0 > 436559, 99357853 > C12H12O5 > 236 > Austdiol AUSTIDIOL 6H-2-Benzopyran-5-carboxaldehyde, 7,8-dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-, (7R-trans)- $$$$ NSC 216128 CML DOM 04181610412D 35 36 0 0 0 0 0 0 0 0999 V2000 11.1423 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8972 6.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3644 7.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1107 4.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1144 5.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4226 3.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3079 2.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8492 2.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 12 1 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 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 20 21 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 23 33 1 0 0 0 0 29 30 3 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > 216128 > 7184-60-3 > 128778, 92763425 > C28H43NO6 > 490 > BORRELIDIN Borrelidin Cyclopentanecarboxylic acid, 2-(7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl)- Cyclopentanecarboxylic acid, 2-[(2S,4E,6Z,8R,9S,11R,13S,15S, 16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]-, (1R,2R)- $$$$ NSC 265211 CML DOM 04181610412D 61 67 0 0 0 0 0 0 0 0999 V2000 1.3050 -15.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -14.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1520 -12.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6031 -9.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -6.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5510 -4.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 -4.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7113 -4.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7113 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7113 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0103 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1132 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4123 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3094 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6084 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 -2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 -2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4123 -2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0104 -2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6084 -2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1132 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7113 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3094 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 -8.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0901 -8.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0543 -7.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 -5.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -5.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 -11.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 -10.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -11.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 -13.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -13.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 -14.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -12.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 -12.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -15.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -13.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -13.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -11.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -13.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -12.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -11.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 -1.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -7.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5315 -7.5936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0445 -9.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4956 -6.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 2.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 2.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 3.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1132 -4.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3094 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3094 -4.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7031 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.8155 0.0000 C 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 37 1 0 0 0 0 2 38 1 0 0 0 0 3 33 1 0 0 0 0 3 36 1 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 28 1 0 0 0 0 5 32 1 0 0 0 0 24 6 1 0 0 0 0 6 32 1 0 0 0 0 24 7 1 6 0 0 0 8 26 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 22 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 53 1 6 0 0 0 13 19 1 0 0 0 0 13 48 1 1 0 0 0 13 60 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 21 2 0 0 0 0 17 18 2 0 0 0 0 17 58 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 27 2 0 0 0 0 25 57 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 47 1 0 0 0 0 36 37 1 0 0 0 0 36 46 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 40 44 1 0 0 0 0 41 42 1 0 0 0 0 41 45 1 0 0 0 0 42 43 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 60 61 1 0 0 0 0 M END > 265211 > 63710-10-1 > 139728 > C42H55NO17 > 846 > NSC 265211 Rhodirubin E MARCELLOMYCIN MARCELLOMYCIN Marcellomycin Replaced CAS registry number(s): 64256-11-7 1-Naphthacenecarboxylic acid, 4-[[O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1 4)-O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1 4)-2,3,6-trideoxy-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, 1-Naphthacenecarboxylic acid, 4-[[O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1.fwdarw.4)-2,3,6-trideoxy-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester,[1R-(1.alpha.,2.beta.,4.beta.)]- 1-Naphthacenecarboxylic acid, 4-[[O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1.fwdarw.4)-2,3,6-trideoxy-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester, (1R-(1.alpha.,2.beta.,4.beta.))- $$$$ NSC 276382 CML DOM 04181610412D 135140 0 0 0 0 0 0 0 0999 V2000 6.7911 -30.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3044 -40.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 -26.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1428 -24.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -22.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0751 -42.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6485 -43.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3870 -41.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5338 -42.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2723 -40.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6831 -32.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 -25.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0048 -30.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6467 -33.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2401 -35.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 -24.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -37.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 -34.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -25.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7938 -33.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9109 -28.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -36.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -38.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7911 -31.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8457 -40.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8966 -31.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 -27.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6345 -30.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -25.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -32.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -32.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -28.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 -34.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7938 -32.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7619 -27.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0928 -31.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0223 -26.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0928 -30.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4637 -25.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8733 -25.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7938 -29.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2032 -27.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4947 -30.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7310 -39.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 -25.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8437 -25.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 -23.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 -36.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -39.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8966 -30.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -24.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -24.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1429 -29.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0903 -38.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3225 -32.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3892 -31.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 -24.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -40.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -25.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1428 -27.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9847 -22.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 -31.6182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 -38.3683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3893 -39.1182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 -41.3683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2451 -21.4460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1467 -33.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1102 -32.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 -26.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 -29.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -33.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -33.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0429 -38.3565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4373 -33.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -24.6058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -36.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8438 -26.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3892 -30.1181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -25.3557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4948 -34.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6505 -30.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3919 -32.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4319 -25.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3918 -29.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3146 -24.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0494 -22.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -23.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7852 -22.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2851 -20.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 -39.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 -32.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6883 -32.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 -23.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -41.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -26.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4418 -26.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5751 -23.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3342 -20.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7361 -22.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3523 -28.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4947 -31.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7937 -27.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1337 -23.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1956 -29.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -24.7457 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8481 -28.8418 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.0351 -21.6775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -32.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 -30.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -39.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -36.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3894 -40.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6884 -38.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 -42.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -40.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0961 -20.4818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6546 -20.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2650 -35.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4695 -37.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8639 -32.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -23.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -36.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -27.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -29.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -26.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4948 -36.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7996 -31.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3919 -33.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5810 -26.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6909 -30.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9051 -25.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0494 -20.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 -22.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0352 -24.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0351 -19.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 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 25 2 0 0 0 0 10 25 1 0 0 0 0 11 26 2 0 0 0 0 11 67 1 0 0 0 0 12 27 2 0 0 0 0 12105 1 0 0 0 0 13 28 2 0 0 0 0 13106 1 0 0 0 0 14 67 1 0 0 0 0 14 68 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 73 1 0 0 0 0 18 74 1 0 0 0 0 19 75 1 0 0 0 0 20 34 1 0 0 0 0 20 80 1 0 0 0 0 21 35 1 0 0 0 0 21 81 1 0 0 0 0 22 48 1 0 0 0 0 22 54 1 0 0 0 0 23 49 1 0 0 0 0 23 76 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 44 1 0 0 0 0 26 50 1 0 0 0 0 26 68 1 0 0 0 0 27 32 1 0 0 0 0 27 69 1 0 0 0 0 28 55 1 0 0 0 0 28 70 1 0 0 0 0 29 69 2 0 0 0 0 29105 1 0 0 0 0 30 56 1 0 0 0 0 30 71 1 0 0 0 0 31 62 1 0 0 0 0 31 72 2 0 0 0 0 32 70 2 0 0 0 0 32106 1 0 0 0 0 33 48 1 0 0 0 0 33 71 2 0 0 0 0 33 72 1 0 0 0 0 34 36 1 0 0 0 0 34101 1 0 0 0 0 35 37 1 0 0 0 0 35100 1 0 0 0 0 36 38 1 0 0 0 0 36 82 1 0 0 0 0 37 40 1 0 0 0 0 37 83 1 0 0 0 0 38 41 1 0 0 0 0 38 84 1 0 0 0 0 39 40 1 0 0 0 0 39 42 1 0 0 0 0 39 85 1 0 0 0 0 40103 1 0 0 0 0 41 43 1 0 0 0 0 41102 1 0 0 0 0 42100 1 0 0 0 0 42102 1 0 0 0 0 43101 1 0 0 0 0 43104 1 0 0 0 0 44 73 1 0 0 0 0 45 51 1 0 0 0 0 45 57 1 0 0 0 0 46 51 1 0 0 0 0 46 77 1 0 0 0 0 47 52 1 0 0 0 0 47 86 1 0 0 0 0 48 76 1 0 0 0 0 49 58 1 0 0 0 0 49 63 1 0 0 0 0 50 53 1 0 0 0 0 50104 1 0 0 0 0 51 87 1 0 0 0 0 52 59 1 0 0 0 0 52 79 1 0 0 0 0 53 60 1 0 0 0 0 53 78 1 0 0 0 0 54 64 1 0 0 0 0 54 90 2 0 0 0 0 55 74 1 0 0 0 0 55 91 2 0 0 0 0 56 78 1 0 0 0 0 56 92 2 0 0 0 0 57 79 1 0 0 0 0 57 93 2 0 0 0 0 58 65 1 0 0 0 0 58 94 2 0 0 0 0 59 75 1 0 0 0 0 59 95 2 0 0 0 0 60 77 1 0 0 0 0 60 96 2 0 0 0 0 61 66 1 0 0 0 0 61 97 2 0 0 0 0 61103 1 0 0 0 0 88107 1 0 0 0 0 89107 1 0 0 0 0 98107 2 0 0 0 0 99107 2 0 0 0 0 62108 1 0 0 0 0 62109 1 0 0 0 0 63110 1 0 0 0 0 63111 1 0 0 0 0 64112 1 0 0 0 0 64113 1 0 0 0 0 65114 1 0 0 0 0 65115 1 0 0 0 0 66116 1 0 0 0 0 66117 1 0 0 0 0 67118 1 0 0 0 0 73119 1 0 0 0 0 74120 1 0 0 0 0 75121 1 0 0 0 0 76122 1 0 0 0 0 77123 1 0 0 0 0 78124 1 0 0 0 0 79125 1 0 0 0 0 80126 1 0 0 0 0 81127 1 0 0 0 0 82128 1 0 0 0 0 83129 1 0 0 0 0 84130 1 0 0 0 0 85131 1 0 0 0 0 86132 1 0 0 0 0 87133 1 0 0 0 0 88134 1 0 0 0 0 89135 1 0 0 0 0 M END > 276382 > 301234 > C61H88N18O21S2.H2O4S > 1572 > Pepleomycin Sulfate Pepleomycin sulfate Pepleo PEPLEOMYCIN BLM-PEP(-CU) BLEOMYCIN PEP -CU (FORMERLY) (S)-N'-[3-[(1-phenylethyl)amino]propyl]bleomycinamide sulfate (1:1) (salt) (S)-N'-[3-[(1-Phenylethyl)amino]propyl]bleomycinamide sulfate (1:1) (salt) $$$$ NSC 327993 CML DOM 04181610412D 43 48 0 0 0 0 0 0 0 0999 V2000 2.8177 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -1.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 -1.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -0.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -2.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -0.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 -1.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 -2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 0.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -3.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -3.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 -1.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 -1.7926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 -2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 -3.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 -0.7926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.7074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 1.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -2.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 -1.7926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -0.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 2.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 0.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 3.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 -0.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 2.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 1.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 3.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 2.7074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 4.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 4.7074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -0.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 0.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 5.3274 0.0000 H 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 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 9 14 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 36 37 1 0 0 0 0 21 41 1 0 0 0 0 29 42 1 0 0 0 0 40 43 1 0 0 0 0 M END > 327993 > 87532-31-8 > 574646, 92763846 > C29H40O11 > 565 > Roridin A, 8-hydroxy-9B,10B-epoxy- Verrucarin A, 7'-deoxo-9,10-epoxy-9,10-dihydro-8-hydroxy-7'-(1-hydro ethyl)-, (8.beta.,9.beta.,10.beta.)- $$$$ NSC 359079 CML DOM 04181610412D 41 47 0 0 0 0 0 0 0 0999 V2000 -2.4423 -11.1541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -11.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 -4.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 -9.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 -3.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 -2.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 -4.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -11.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -9.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 -11.1541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 -4.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -5.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 -5.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 -4.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -7.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -7.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 -7.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3422 -7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -8.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 -6.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -9.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 -8.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -8.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 -7.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3896 -6.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 -7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -8.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -9.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 -9.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7032 -9.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 -12.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 -13.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -13.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 -14.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -15.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -15.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -14.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -12.5968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -13.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -11.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 2 34 1 0 0 0 0 3 14 2 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 31 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 11 2 0 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 10 30 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 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 19 29 2 0 0 0 0 21 29 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 41 1 0 0 0 0 33 35 1 0 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 38 40 1 0 0 0 0 M END > 359079 > 93908-02-2 > 465209, 92763873 > C27H21Cl2N3O7 > 570 > REBECCAMYCIN Rebeccamycin 5H-Indolo[2,3-a]pyrrolo[3,4-c]carbasole-5,7(6H)-dione, 1,11-dichloro-12,13-dihydro-12-(4-O-methyl-.beta.-D-glucopyranosyl)- 5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione, 1,11-dichloro-12,13-dihydro-12-(4-O-methyl-.beta.-D-glucopyranosyl)- $$$$ NSC 132791 CML DOM 04181610412D 39 43 0 0 0 0 0 0 0 0999 V2000 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3727 7.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7009 4.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2914 4.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0309 2.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1879 6.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6651 5.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8500 3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2595 4.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 24 2 1 6 0 0 0 15 3 1 6 0 0 0 23 4 1 1 0 0 0 13 5 1 0 0 0 0 5 18 1 0 0 0 0 14 6 1 1 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 16 8 1 1 0 0 0 8 34 1 0 0 0 0 9 22 2 0 0 0 0 10 34 1 0 0 0 0 10 36 1 1 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 6 0 0 0 12 14 1 0 0 0 0 12 33 1 6 0 0 0 13 15 1 0 0 0 0 13 30 1 1 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 1 0 0 0 20 21 1 0 0 0 0 20 28 1 1 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 27 29 1 0 0 0 0 34 35 2 0 0 0 0 38 39 1 0 0 0 0 M END > 132791 > 1259-86-5 > 422071, 92763413 > C25H34O10 > 495 > NSC 277286 GLAUCARUBINONE Glaucarubinone Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,3ab,4,7,7aa,11,11a,11ba-octahydro-1a,2a,4b,11b-tetrahydroxy-3a,8,11ab-trimethyl-2H-1,11cb-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6abH)-dione Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)-, [1.beta.,11.beta.,12.alpha.,15.beta.(S)]- Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,3a.beta.,4,7,7a.alpha.,11,11a,11b.alpha.-octahydro-1.alpha.,2.alpha.,4.beta.,11.beta.-tetrahydroxy-3.alpha.,8,11a.beta.-trimethyl-2H-1,11c.beta.-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6a.beta.H)-dione Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,3a.beta.,4,7,7a.alpha.,11,11a,11b.alpha.-octahydro-1.alpha.,2.alpha.,4.beta.,11.beta.-tetrahydroxy-3.alpha.,8,11a.beta.-trimethyl-2H-1,11c.beta.-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6a.beta.H)-dione $$$$ NSC 95099 CML DOM 04181610412D 55 62 0 0 0 0 0 0 0 0999 V2000 -19.6551 -5.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.7650 -4.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -14.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.2286 -5.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3469 -6.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2286 -7.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6551 -7.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7650 -9.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6467 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3384 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3384 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7650 -11.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.1467 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4952 -12.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4952 -8.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -14.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 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 25 1 0 0 0 0 3 34 1 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 31 1 0 0 0 0 5 39 1 0 0 0 0 6 35 1 0 0 0 0 6 39 1 0 0 0 0 7 36 1 0 0 0 0 7 44 1 0 0 0 0 8 40 1 0 0 0 0 8 44 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 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 47 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 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 52 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 51 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 55 1 0 0 0 0 41 42 1 0 0 0 0 41 54 1 0 0 0 0 42 43 1 0 0 0 0 42 53 1 0 0 0 0 43 44 1 0 0 0 0 M END > 95099 > 4562-36-1 > 400035, 92763956 > C41H64O14 > 781 > Gitoxim Gitoksin Bigitalin Gitoxoside Anhydrogitalin Pseudodigitoxin WLN: L E5 B666TJ A1 E1 GQ IQ F- DT5OV EHJ& OO- FT6OTJ B1 DQ CO- FT6OTJ B1 DQ CO- FT6OTJ B1 CQ DQ Card-20(22)-enolide, 3-[(O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxy-, (3.beta.,5.beta.,16.beta.)- Gitoxin $$$$ NSC 102816 CML DOM 04181610412D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.4782 -2.0076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8250 -3.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 -3.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 -4.4617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -6.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 -2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5938 -4.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0282 -5.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5279 -5.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0204 -4.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3846 -7.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 -7.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 -2.4959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4561 -4.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5501 -5.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 102816 > 320-67-2 > 405114 > C8H12N4O5 > 244 > Azacitidine Mylosar Vidaza Ladakamycin 5-Azacytidine Anitibiotic U 18496 5-AC 5 AZC 5-AZCR Azacytidine, 5- $$$$ NSC 113087 CML DOM 04181610412D 24 27 0 0 0 0 0 0 0 0999 V2000 -4.0794 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -2.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 2.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 1.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 2.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 2.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 1.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 0.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 -1.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 -1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 -0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -3.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -2.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 0.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2176 -1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 -1.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 113087 > 410496, 93577120 > C16H23NO7 > 341 > Monocrotaline, .alpha.-epoxide $$$$ NSC 128487 CML DOM 04181610412D 23 27 0 0 0 0 0 0 0 0999 V2000 -1.5977 5.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 6.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 3.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 5.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 4.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 6.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 5.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 4.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 3.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 8.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 6.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 3.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5946 5.0463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 6.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 8.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 7.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 10.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0280 7.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3489 6.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 3.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0810 5.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 8.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 10.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 M END > 128487 > 24316-19-6 > 419802, 99356019 > C18H21NO4 > 315 > CEPHALOTAXINE Alkaloid A from Cephalotaxus 4H-Cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1-ol, 1,5,6,8,9,14b-hexahydro-2-methoxy- 4H-Cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1-ol, 1,5,6,8,9,14b-hexahydro-2-methoxy-, [1S-(1.alpha.,3aS*,14b.beta.)]- Cephalotaxine Cephalotaxine $$$$ NSC 146396 CML DOM 04181610412D 28 32 0 0 0 0 0 0 0 0999 V2000 -15.9003 1.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4737 3.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1166 1.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6248 1.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0147 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 0.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9128 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -2.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8964 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2863 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3882 -0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9983 0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4901 0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1002 2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5920 2.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2699 -1.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3718 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4737 1.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7617 -1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8635 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9003 3.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7267 3.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 -3.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 -3.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -1.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 -2.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7432 3.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3533 4.4154 0.0000 C 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 15 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 27 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 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 23 1 0 0 0 0 9 11 1 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 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 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 146396 > 41349-33-1 > 429345 > C22H21NO5 > 379 > NITIDINE, METHOXYDIHYDRO 13-Methoxydihydronitidine Nitidine pseudomethanolate 5,6-Dihydro-6-methoxynitidine [1,3]Benzodioxolo[5,6-c]phenanthridine, 12,13-dihydro-2,3,13-trimethoxy-12-methyl- $$$$ NSC 179834 CML DOM 04181610412D 38 43 0 0 0 0 0 0 0 0999 V2000 -4.7386 -9.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 -11.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 -13.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 -14.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -11.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -12.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -10.4575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 -11.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 -6.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 -6.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 -4.7901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 -2.4550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -4.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -2.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 -5.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -9.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 -9.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -8.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -9.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7658 -10.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -11.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7386 -11.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 -11.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -11.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 -13.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -13.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7386 -14.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -14.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 -10.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 -7.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 -12.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 -8.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -5.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -8.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 -2.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 -1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 5 1 0 0 0 0 2 24 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 1 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 4 1 1 0 0 0 30 4 1 1 0 0 0 5 6 1 6 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 26 7 1 1 0 0 0 8 19 1 0 0 0 0 8 26 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 6 0 0 0 16 9 1 0 0 0 0 9 18 1 0 0 0 0 9 32 1 0 0 0 0 9 35 1 1 0 0 0 16 10 1 6 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 15 2 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 1 0 0 0 19 20 1 0 0 0 0 19 34 1 1 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 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 179834 > 38254-15-8 > 446985 > C28H38O7 > 487 > WITHANOLIDE E Withanolide E Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-14,17,20,22-tetrahydroxy-1-oxo-, .gamma.-lactone Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-14,17,20,22-tetrahydroxy-1-oxo-, .gamma.-lactone, (5.beta.,6.beta.,17.alpha.,22R)- $$$$ NSC 248605 CML DOM 04181610412D 56 61 0 0 0 0 0 0 0 0999 V2000 -2.2230 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -16.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8115 -18.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -8.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0255 -14.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7182 -13.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 -8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0172 -14.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5125 -11.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7182 -11.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -9.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -13.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -11.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -11.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 -11.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -11.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -14.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -11.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6153 -14.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -11.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6153 -11.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -13.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -11.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -15.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5124 -17.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5124 -13.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 -13.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -9.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 -9.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.9897 -13.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -9.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6153 -15.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -13.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6153 -9.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -18.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5124 -16.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -14.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -8.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 -11.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5027 -11.7296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 23 1 0 0 0 0 11 37 1 0 0 0 0 12 24 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 29 1 0 0 0 0 21 33 1 0 0 0 0 21 37 1 0 0 0 0 22 30 1 0 0 0 0 22 34 1 0 0 0 0 22 38 1 0 0 0 0 23 31 1 0 0 0 0 23 43 2 0 0 0 0 24 32 1 0 0 0 0 24 44 2 0 0 0 0 25 29 1 0 0 0 0 25 45 2 0 0 0 0 26 30 1 0 0 0 0 26 46 2 0 0 0 0 27 31 1 0 0 0 0 27 47 2 0 0 0 0 28 32 1 0 0 0 0 28 48 2 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 49 2 0 0 0 0 35 51 1 0 0 0 0 36 50 2 0 0 0 0 36 52 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 53 1 0 0 0 0 40 54 1 0 0 0 0 41 55 1 0 0 0 0 42 56 1 0 0 0 0 M END > 248605 > 18126-05-1 > 568775, 92764128 > C38H34O14 > 715 > Julimycin B2 JULIMYCIN B2-CA Julimycin B2, calcium salt Julichrome Q, 11,11'-diacetate $$$$ NSC 269148 CML DOM 04181610412D 40 45 0 0 0 0 0 0 0 0999 V2000 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2697 3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4250 0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3892 -0.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 1 29 1 1 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 33 1 1 0 0 0 9 3 1 0 0 0 0 9 4 1 1 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 26 2 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 6 0 0 0 10 32 1 6 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 22 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 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 1 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 25 35 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 6 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 37 38 1 0 0 0 0 M END > 269148 > 71628-96-1 > 140790, 26732708 > C28H31NO10 > 542 > 7-OMEN U-52047 OMEN,7- MENOGARIL MENOGARIL MENOGARIL NSC 269148 7-O-Methylnogarol 7-O-METHYLNOGAROL 7(R)-O-Methylnogarol $$$$ NSC 294408 CML DOM 04181610412D 32 36 0 0 0 0 0 0 0 0999 V2000 -4.0890 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 -1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 1.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -1.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 1.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1408 1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 -0.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 -2.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -0.3658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 0.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 0.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 -0.3658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -0.1819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 1.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9591 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 -2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 2.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 2.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -1.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 -1.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4308 -0.1819 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 5 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 26 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 29 1 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 17 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 15 20 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 22 2 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 21 32 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 30 31 1 0 0 0 0 M END > 294408 > 52988-50-8 > 146286, 92764147 > C20H26N2O8S2 > 487 > TAN 1496B Sirodesmin A Spiro[furan-2(3H),7'(8'H)-[3,9a](iminomethano)[9aH] cyclopenta[4,5]pyrrolo[2,1-c][1,2,4]dithiazine]- 3,4',10'(3'H)-trione, 8'-(acetyloxy)-4,5,5'a,6',8'a,9'-hexahydro-8'a-hydroxy- 3'-(hydroxymethyl)-4,4,5,11'-tetramethyl- $$$$ NSC 337851 CML DOM 04181610412D 53 59 0 0 0 0 0 0 0 0999 V2000 -10.6150 -3.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0812 -3.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 -0.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -0.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7329 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 2.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -3.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 -1.7836 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6459 2.1734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 3.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 2.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 0.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 3.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 2.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5018 -1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9305 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0012 -1.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7156 -0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -1.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 -1.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 2.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5554 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6715 -3.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0247 -3.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2618 -2.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7925 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3232 1.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1457 -1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6764 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 -2.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 -0.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -2.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 1.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -3.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -4.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -1.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2150 -0.3012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9294 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0001 -1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 4.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 5.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 34 2 0 0 0 0 2 27 2 0 0 0 0 3 4 1 1 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 3 30 1 0 0 0 0 30 5 1 6 0 0 0 6 7 1 1 0 0 0 6 25 1 0 0 0 0 6 30 1 0 0 0 0 6 29 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 41 1 6 0 0 0 8 44 1 0 0 0 0 9 43 1 0 0 0 0 9 45 1 0 0 0 0 10 18 1 0 0 0 0 10 47 1 0 0 0 0 11 21 2 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 12 51 1 0 0 0 0 13 14 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 16 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 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 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 6 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 30 36 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 31 39 1 6 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 37 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 38 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 M END > 337851 > 83759-46-0 > 460472 > C40H45N3O6S > 696 > PREDORINE Predorine Pregna-1,4-diene-3,11,20-trione, 21-[[[[3,6-bis(dimethylamino)-9-acridinyl]thio]acetyl]oxy]-17-hydroxy- $$$$ NSC 407806 CML DOM 04181610412D 30 34 0 0 0 0 0 0 0 0999 V2000 0.2389 5.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 3.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 5.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 3.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 5.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 7.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 8.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 7.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 5.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 7.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 8.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6242 9.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0508 10.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0508 11.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6242 12.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 10.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 2.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 4.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 7.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2643 12.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 9.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 7.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 3.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 4.8445 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 2 29 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 28 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 25 1 1 0 0 0 10 14 1 0 0 0 0 10 24 1 6 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 1 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 1 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 1 1 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 20 26 2 0 0 0 0 21 22 1 0 0 0 0 M END > 407806 > 143-62-4 > 477480, 92763810 > C23H34O4 > 375 > Echujetin Evonogenin Thevetigenin Cerberigenin Digitoxigenin DIGITOXIGENIN Digitoxigenine 3.beta.,14-Dihydroxy-5.beta.-card-20(22)-enolide .delta.20:22-3,14,21-Trihydroxynorcholenic acid lactone .delta.-sup(20:22)-3,14,21-Trihydroxynorcholenic acid lactone $$$$ NSC 99799 CML DOM 04181610412D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.5221 -7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 -10.0111 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 16 2 0 0 0 0 M END > 99799 > 23740-74-1 > 553771 > C16H13NO4.BrH > 364 > Papaveroline, hydrobromide $$$$ NSC 107041 CML DOM 04181610412D 80 81 0 0 0 0 0 0 0 0999 V2000 -32.7605 -9.8202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -31.4614 -10.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -32.7605 -8.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.4614 -12.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.1624 -12.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.8633 -12.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.5643 -12.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.2653 -12.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.9662 -12.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.6672 -12.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.3681 -12.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0691 -12.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7701 -12.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4710 -12.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1720 -12.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8729 -12.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5739 -12.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2749 -12.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9758 -12.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6768 -12.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3777 -12.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3777 -14.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4710 -10.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1720 -9.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8729 -10.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1720 -8.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8729 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8729 -6.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5739 -5.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5739 -3.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2749 -3.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9758 -3.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6768 -3.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3777 -3.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0787 -3.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 -3.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 -3.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 -3.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 -5.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 -6.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 -8.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 -9.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 -10.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -9.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -8.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 -10.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 -12.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 -12.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -13.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 -14.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -14.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 -15.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 -15.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0787 -15.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -14.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 -15.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -13.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -31.4614 -7.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -34.0595 -7.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6768 -15.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 -6.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5739 -8.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2749 -1.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6768 -1.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0787 -1.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -6.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -7.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -10.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 -15.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6768 -10.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9758 -5.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3777 -5.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0787 -12.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1720 -14.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7701 -14.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.3681 -14.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -34.0595 -10.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4710 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8729 -3.0702 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 1 78 1 0 0 0 0 2 4 1 0 0 0 0 3 59 1 0 0 0 0 3 60 2 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 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 11 77 1 0 0 0 0 12 13 1 0 0 0 0 13 76 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 75 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 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 71 1 0 0 0 0 21 22 1 0 0 0 0 21 74 1 0 0 0 0 22 55 1 0 0 0 0 22 61 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 26 79 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 80 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 62 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 41 67 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 47 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 69 1 0 0 0 0 46 68 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 51 55 1 0 0 0 0 51 70 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 M END > 107041 > Scopafungin Scopofungin Enhygrofungin $$$$ NSC 121865 CML DOM 04181610412D 31 36 0 0 0 0 0 0 0 0999 V2000 -1.9864 -0.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 0.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 0.4748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -1.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 1.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 1.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 1.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -0.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -0.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 -0.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 -1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -2.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -2.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 0.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 0.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 2.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 2.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 1.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 17 1 0 0 0 0 4 15 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 5 28 1 0 0 0 0 6 9 2 0 0 0 0 6 30 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 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 13 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 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 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 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 M END > 121865 > 468-25-7 > 415748, 93577432 > C23H28N2O5 > 412 $$$$ NSC 138320 CML DOM 04181610412D 65 70 0 0 0 0 0 0 0 0999 V2000 10.5001 -23.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 -22.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5001 -21.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2501 -22.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 -19.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3818 -22.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3818 -20.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 -23.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 -21.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2501 -19.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8084 -22.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9183 -18.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8084 -20.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0001 -23.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 -18.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0219 -22.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -25.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -22.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 -19.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4964 -17.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8704 -18.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3922 -22.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8651 -24.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -25.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -22.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2464 -16.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7136 -16.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6058 -23.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4948 -24.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 -25.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -26.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -23.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1281 -15.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 -16.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0477 -23.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2633 -21.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4490 -24.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -23.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5180 -13.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 -14.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1267 -22.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6625 -25.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 -22.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 -12.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 -13.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 -14.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7895 -11.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8914 -12.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4161 -12.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6712 -9.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0611 -8.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1630 -10.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9428 -7.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 -8.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3327 -5.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4346 -7.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2143 -4.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 -3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7061 -4.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 -3.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4859 -2.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4245 -20.5763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5686 -22.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 -13.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8757 -0.7500 0.0000 H 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 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 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 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 28 35 1 0 0 0 0 28 36 1 0 0 0 0 28 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 44 47 1 0 0 0 0 44 48 1 0 0 0 0 45 49 1 0 0 0 0 47 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 2 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 58 60 2 0 0 0 0 58 61 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 30 37 1 0 0 0 0 40 45 1 0 0 0 0 36 62 1 0 0 0 0 41 63 1 0 0 0 0 46 64 1 0 0 0 0 61 65 1 0 0 0 0 M END > 138320 > 35865-33-9 > 558614, 92764026 > C47H78O14 > 867 > DIANEMYCIN Dianemycin $$$$ NSC 165563 CML DOM 04181610412D 43 47 0 0 0 0 0 0 0 0999 V2000 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 5.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8549 4.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4574 7.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8833 9.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9445 7.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5186 6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 21 2 1 6 0 0 0 13 3 1 6 0 0 0 20 4 1 1 0 0 0 10 5 1 0 0 0 0 5 15 1 0 0 0 0 12 6 1 1 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 6 0 0 0 10 12 1 0 0 0 0 10 30 1 6 0 0 0 11 13 1 0 0 0 0 11 27 1 1 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 28 1 1 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 34 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 22 25 1 0 0 0 0 24 26 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 M END > 165563 > 41451-75-6 > 439752, 92763420 > C28H36O11 > 549 > NSC 165563 BRUCEANTIN BRUCEANTIN BRUCEANTIN Bruceantin Picras-3-en-21-oic acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester [11.beta.,12.alpha.,15.beta.(E]- Picras-3-en-21-oic acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]- 2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv. Picras-3-en-21-oic acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11.beta.,12.alpha.,15.beta.(E))- $$$$ NSC 218321 CML DOM 04181610412D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0082 -4.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -2.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -1.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -2.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -3.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -3.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -5.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -5.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 -0.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 1.9369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 4.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 3.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 2.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 5.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 3.5458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 3.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 6 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 M END > 218321 > 53910-25-1 > 129792 > C11H16N4O4 > 268 > Pentostatin Nipent 2'-Deoxycoformycin 2'-DCF CI-825 Covidarabine Co-Vidarabine Deaminase inhibitor Vira A deaminase inhibitor Co-V $$$$ NSC 265450 CML DOM 04181610412D 52 58 0 0 0 0 0 0 0 0999 V2000 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -6.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -7.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -2.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4250 0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3892 -0.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8091 -7.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1082 -6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8091 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1082 -4.9755 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 14 1 0 0 0 0 1 39 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 28 2 0 0 0 0 5 17 2 0 0 0 0 6 32 1 0 0 0 0 6 34 1 0 0 0 0 6 42 1 0 0 0 0 6 51 1 0 0 0 0 7 31 1 0 0 0 0 7 33 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 23 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 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 20 25 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 30 1 0 0 0 0 27 48 1 0 0 0 0 29 43 1 0 0 0 0 31 32 1 0 0 0 0 32 44 1 0 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 34 49 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 44 45 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 M END > 265450 > 139837, 92764134 > C37H47NO14 > 730 > U 51204 Nogamycin Disnogamycin NOGALOMYCIN C Nogalomycin C 2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-9,16-dione, 11-[(6- deoxy 3-C-methyl-2,3,4-tri-O-methyl-.alpha.-L-manno pyranosyl)oxy]-4-(dimethylamino)- 3,4,5,6,11,12,13,14-octahydro-3,5,8,10,13-pentahydroxy- 6,13-dimethyl- $$$$ NSC 278619 CML DOM 04181610412D 17 15 0 0 0 0 0 0 0 0999 V2000 -1.6937 3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 2.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 5.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 6.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 7.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 7.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 5.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 8.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 10.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 10.2577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 8.9587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 7.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 8.1719 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 M END > 278619 > 570878, 92763383 > C8H17N3O4.ClH > 256 > PRUMYCIN Prumycin Prumycin HCl L-Arabinose, 2-amino-4-[(2-amino-1-oxopropyl)amino]-2,4-dideoxy-, monohydrochloride $$$$ NSC 328166 CML DOM 04181610412D 40 45 0 0 0 0 0 0 0 0999 V2000 2.6345 -0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -2.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -2.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 -1.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -2.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 -1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 -1.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 -2.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 -3.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 -0.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 2.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -1.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 3.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 0.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 3.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 3.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 3.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 3.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 4.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -0.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 0.7343 0.0000 H 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 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 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 16 19 1 0 0 0 0 19 20 1 0 0 0 0 36 37 1 0 0 0 0 21 39 1 0 0 0 0 29 40 1 0 0 0 0 M END > 328166 > 87532-30-7 > 574668, 92763448 > C27H34O11 > 535 > 8B-Hydroxy-9B,10B-epoxyverrucarin A VERRUCARIN A, 8B-HYDROXY-9B,10B-EPOXY (8.BETA.,9.BETA.,10.BETA.)-9,10-EPOXY-9,10-DIHYDRO-1-HYDROXYVERRUCARIN A Verrucarin A, 9,10-epoxy-9,10-dihydro-8-hydroxy-, (8.beta.,9.beta.,10.beta.)- $$$$ NSC 361792 CML DOM 04181610412D 30 32 0 0 0 0 0 0 0 0999 V2000 8.7685 6.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1823 -5.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3563 -4.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5365 -0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9208 2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6401 1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7095 2.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3005 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2696 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4184 -2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9464 -0.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0644 -2.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8284 -2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2095 2.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4140 5.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5641 4.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6544 -3.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 2.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9093 5.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9464 -4.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 -2.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.2718 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0687 4.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0084 -2.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 M END > 361792 > 576691, 92763348 > C21H23NO5S > 401 > 3-DEMETHYLTHIOCOLCHICINE 3-Demethylthiocolchicine Thiocolchicine, 3-demethyl- Acetamide, N-[5,6,7,9-tetrahydro-3-hydroxy-1,2-dimethoxy- 10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-, (S)- $$$$ NSC 178249 CML DOM 04181610412D 28 32 0 0 0 0 0 0 0 0999 V2000 -2.1662 5.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 8.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 4.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 4.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 8.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 6.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 11.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 10.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 10.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 9.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 9.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 8.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 7.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 6.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 7.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 6.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 4.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 4.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 6.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 5.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 7.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 7.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 4.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 11.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 10.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 4.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 4.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0638 8.5217 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 96021 CML DOM 04181610412D 34 39 0 0 0 0 0 0 0 0999 V2000 -3.9701 -4.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -7.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 -4.7275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 -3.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -4.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -5.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -6.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -6.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 -5.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7513 -6.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 -8.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1779 -7.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4769 -6.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7760 -7.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1779 -8.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7760 -8.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7513 -9.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4769 -9.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0750 -9.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3740 -8.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6731 -9.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4769 -11.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0750 -11.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6731 -11.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7760 -11.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3740 -11.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9721 -11.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2712 -11.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5702 -11.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2712 -9.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0750 -8.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0211 -5.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -3.5742 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 104943 CML DOM 04181610412D 34 37 0 0 0 0 0 0 0 0999 V2000 -10.5560 -2.9716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9977 -8.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5294 -5.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4211 -2.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2846 -10.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9023 -6.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8835 -2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8632 -3.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0360 -4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4008 -3.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4626 -3.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3442 -5.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -5.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0360 -5.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4626 -6.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4008 -6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8632 -6.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6315 -7.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6184 -8.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9261 -7.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9261 -2.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3933 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3970 -3.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8568 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3038 -7.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -5.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -5.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1375 -7.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 21 2 1 0 0 0 0 2 23 1 0 0 0 0 21 3 1 1 0 0 0 12 4 1 6 0 0 0 4 11 1 0 0 0 0 5 23 2 0 0 0 0 20 6 1 6 0 0 0 7 32 2 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 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 17 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 1 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 31 1 1 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 6 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 33 2 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 31 32 1 0 0 0 0 M END > 104943 > 405768, 92763961 > C22H26O8 > 418 > EUPAROTIN ACETATE Euparotin acetate Euparotin, acetate $$$$ NSC 113497 CML DOM 04181610412D 35 40 0 0 0 0 0 0 0 0999 V2000 -6.1086 -12.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -10.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 -3.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 -7.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 -9.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 -3.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 -4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 -5.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 -4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 -6.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -7.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -6.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 -7.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -9.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 -9.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 -9.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 -9.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -9.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 -9.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 -9.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8096 -9.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -11.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 -11.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8096 -11.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 -12.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 -12.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 -13.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 -8.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 -13.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -12.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -13.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 -14.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -14.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -10.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -6.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 17 2 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 16 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 17 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 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 > 113497 > 2753-30-2 > 410685, 99355783 > C28H34O7 > 483 > Gedunin Gedunine D-Homo-24-nor-17-oxachola-1,20,22-triene-3,16-dione, 7-(acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-, (5.alpha.,7.alpha.,13.alpha.,14.beta.,15.beta.,17a.alpha.)- 16,17-Seco-24-nor-5.alpha.,13.alpha.,14.beta.,17.alpha.-chola-1,20,22-trien-16-oic acid, 14,15.beta.:21,23-diepoxy-7.alpha.,17-dihydroxy-4,4,8-trimethyl-3-oxo-, 16,17-lactone, acetate $$$$ NSC 129230 CML DOM 04181610412D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.4661 0.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 -0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 -1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 -0.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 -2.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 -3.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 -3.8999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 1.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1721 -5.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 3.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 -5.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 2.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 0.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 1.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6988 -0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 0.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 3.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 4.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 18 2 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 129230 > 38763-74-5 > 420229, 99355791 > C18H23NO6 > 349 > Swazine $$$$ NSC 147340 CML DOM 04181610412D 21 21 0 0 0 0 0 0 0 0999 V2000 3.3958 -4.3384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 -4.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -4.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 -5.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -2.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 -2.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 -6.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -7.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 -7.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 -8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 -9.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 -9.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 -8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 -6.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 -4.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 -3.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 -4.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 -2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -1.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -8.7933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 1 0 0 0 4 15 1 1 0 0 0 5 6 1 0 0 0 0 5 20 1 6 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 147340 > 22862-75-5 > 559916, 93576890 > C14H19NO4.ClH > 302 > ANISOMYCIN - HCL Anisomycin hydrochloride Anisomycin, hydrochloride 3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, hydrochloride, cis-2,3,trans-3,4-(-)- $$$$ NSC 180516 CML DOM 04181610412D 27 28 0 0 0 0 0 0 0 0999 V2000 -7.0076 2.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8680 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3959 3.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7284 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0967 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6393 0.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9433 5.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8959 3.6163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6949 2.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0945 -1.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4418 5.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6828 7.1365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 5.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1949 2.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0076 5.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 5.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8067 4.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1265 6.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3067 4.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6728 2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1705 0.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7700 -1.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 2.4263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9548 -2.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7881 8.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 7.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > 180516 > 564529 > C12H18N2O7 > 302 > CGP 3543/E Bicozamycin BICYCLOMYCIN Bicyclomycin $$$$ NSC 248958 CML DOM 04181610412D 23 23 0 0 0 0 0 0 0 0999 V2000 6.2207 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -3.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 2 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 248958 > 51867-94-8 > 136917, 99360673 > C17H25NO4 > 307 > STREPTIMIDONE, (+)-9-METHYL $$$$ NSC 269753 CML DOM 04181610412D 41 45 0 0 0 0 0 0 0 0999 V2000 -4.9919 -2.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 -0.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 3.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 3.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 0.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 4.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 -5.9317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 1.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 0.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 3.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 1.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6051 0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 -0.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 3.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 1.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -0.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -1.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -2.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 -4.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -4.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -2.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 -4.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -4.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -5.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6158 1.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 -1.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -5.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -3.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -5.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 -5.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -7.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 29 2 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 4 3 1 6 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 37 1 1 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 12 8 1 1 0 0 0 9 27 1 0 0 0 0 9 33 1 0 0 0 0 21 10 1 1 0 0 0 10 22 1 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 6 0 0 0 15 28 1 6 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 6 0 0 0 20 21 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 26 27 1 0 0 0 0 27 39 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 38 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 M END > 269753 > 140915 > C29H40O10 > 549 > B1 B800157F246 Modified new trichothecene BACCHARIS PRINCIPLE B-1 (B800157F246 AND K380) 7'-DEOXO-2'-DEOXY-4',8-DIHYDROXY-7'-(1-HYDROXYETHYL)VERRUCARIN A Verrucarin A, 7'-deoxo-2'-deoxy-4',8-dihydroxy-7'-(1-hydroxyethyl)- $$$$ NSC 295426 CML DOM 04181610412D 25 26 0 0 0 0 0 0 0 0999 V2000 1.2916 5.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 3.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 5.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 2.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 5.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 3.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 5.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 2.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 1.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4877 3.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4877 5.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7868 5.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 2.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0858 8.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9923 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7867 7.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7423 -0.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 1.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 0.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 2.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 7.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0697 2.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4877 8.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4877 9.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 24 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 295426 > 41929-10-6 > 146705, 92763832 > C19H26O6 > 350 > Alatolid ALATOLIDE Alatolide Propanoic acid, 2-methyl-, 2,3,3a,4,5,8,9,11a-octahydro-6,10-bis(hydroxymethyl)-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, [3aR-(3aR*,4S*,6Z,10Z,11aR*)]- $$$$ NSC 343256 CML DOM 04181610412D 36 38 0 0 0 0 0 0 0 0999 V2000 10.3635 -10.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9050 -7.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8052 -9.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2245 -8.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5059 -6.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7681 -6.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2016 -7.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7196 -5.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4407 -6.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7400 -7.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5523 -4.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 -4.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4523 -3.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9692 -4.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 -2.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2187 -2.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -1.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2178 -0.1382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 1.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9683 -1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7187 -2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 -1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9012 -10.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4514 -9.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 -6.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8940 -2.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 1.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7169 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9665 3.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7169 2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9674 1.1621 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 601422 CML DOM 04181610412D 42 45 0 0 0 0 0 0 0 0999 V2000 -2.7102 2.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 1.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 1.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -1.0226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 -0.9183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -2.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -2.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8233 -1.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0286 -2.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 -2.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -3.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1576 -1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 -1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 0.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 -0.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 2.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 -3.6598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -1.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 1.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 1.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -3.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 2.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 3.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 5.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 3.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 6.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 7.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 5.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 4.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 2.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 3.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 3.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 7.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 5.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 27 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 14 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 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 1 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 1 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 28 10 1 6 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 29 12 1 6 0 0 0 13 17 1 0 0 0 0 13 24 1 1 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 30 31 1 0 0 0 0 31 40 2 0 0 0 0 31 42 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 42 1 0 0 0 0 32 36 1 0 0 0 0 34 35 1 0 0 0 0 34 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 M END > 601422 > 483409, 92764764 > C18H22N2O4.C6H8O7 > 523 > Quinocarcin monocitrate Antibiotic DC-52 citrate Quinocarcinomycin monocitrate 3,6-Imino-1H-2-oxa-11c-azanaphth[1,2,3-cd]azulene- 5-carboxylic acid, 2a,3,4,5,6,6a,7,11b-octahydro- 11-methoxy-12-methyl-, (2a-.alpha.,3-.alpha.,5-.alpha., 6-.alpha.,6a-.alpha.,11b-.alpha.)-(-)-, 2-hydroxy-1,2,3- propanetricarboxylate (1:1) (salt) $$$$ NSC 99804 CML DOM 04181610412D 36 42 0 0 0 0 0 0 0 0999 V2000 -9.6178 -8.2230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 -7.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 -4.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 -3.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 -2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -3.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 -4.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 -5.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 -7.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 -6.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 -7.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 -7.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4216 -8.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0197 -8.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3187 -7.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4216 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0197 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 -10.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3187 -10.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6178 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9168 -10.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2158 -9.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9168 -7.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2158 -8.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5149 -7.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2829 -11.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 -6.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0197 -11.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 -11.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5687 -11.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -8.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 -4.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -0.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 -3.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 8 1 0 0 0 0 3 34 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 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 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 14 1 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 15 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 20 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 31 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 99804 > 124-98-1 > 403438 > C27H43NO8 > 510 > Cevin CEVINE Cevine Sabadinine WLN: T J6 H6 E6 D5665/TC & 3ATU C & ON TX C & OTJ EQ GQ HQ IQ I1 M1 RQ U1 A & Q B & Q Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, (3.alpha.,4.alpha.,16.beta.)- Cevane-3.alpha.,4.beta.,12,14,16.beta.,17,20-heptol, 4,9-epoxy- $$$$ NSC 107453 CML DOM 04181610412D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.2255 -4.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -4.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -7.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6717 -7.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3726 -8.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9707 -8.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3726 -9.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9707 -9.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6717 -10.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2698 -7.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2698 -10.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 -10.3726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 -7.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 -5.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7746 -8.1226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 -7.3726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 -5.8726 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 -4.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9755 -5.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 M END > 107453 > 26908-42-9 > 407268, 92764323 > C16H19N3O3S > 333 $$$$ NSC 123383 CML DOM 04181610412D 22 24 0 0 0 0 0 0 0 0999 V2000 -8.8187 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 5.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 123383 > 33513-36-9 > 416862, 99355788 > C17H14O5 > 298 > 3',4'-Dimethoxy-7-hydroxyflavone 7-Hydroxy-3,4'-dimethoxy flavone 7-Hydroxy-3',4'-dimethoxy flavone 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-7-hydroxy- Flavone, 7-hydroxy-3',4'-dimethoxy- $$$$ NSC 141538 CML DOM 04181610412D 21 23 0 0 0 0 0 0 0 0999 V2000 -7.7784 -2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 -7.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2784 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5284 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5284 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4582 -5.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 -6.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7784 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 -5.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 -3.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 -7.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 -8.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 -8.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2986 -7.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2986 -10.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 141538 > 427061, 99356258 > C16H24O5 > 296 > OVALICINE SUBST. Ovalicine subst. $$$$ NSC 169517 CML DOM 04181610412D 23 25 0 0 0 0 0 0 0 0999 V2000 -12.7159 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 5.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 12 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 169517 > 1621-85-8 > 442290, 92764048 > C16H12O7 > 316 > p-Benzoquinone, 2-(5,7-dihydroxy-4-oxo-2-chromanyl)- 5-methoxy- $$$$ NSC 227186 CML DOM 04181610412D 49 53 0 0 0 0 0 0 0 0999 V2000 9.6192 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6192 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2173 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2173 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5163 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8154 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8154 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5163 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 2.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 3.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -1.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 0.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 -0.0693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 -2.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 9.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.1144 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4134 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4134 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1144 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7125 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7125 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0115 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3106 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3106 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0115 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5163 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6096 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6096 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9086 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2077 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5067 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2077 6.7500 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 $$$$ NSC 266032 CML DOM 04181610412D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.3995 1.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 5.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 4.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 6.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 5.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 7.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 6.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 6.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 6 0 0 0 3 4 1 6 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 6 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 M END > 266032 > 55164-60-8 > 139923, 99358708 > C7H8O4 > 156 > 7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-6-(hydroxymethyl)- 7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-6-(hydroxymethyl)-, (1.alpha.,5.alpha.,6.alpha.)- $$$$ NSC 281245 CML DOM 04181610412D 29 31 0 0 0 0 0 0 0 0999 V2000 -2.5300 -10.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -11.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -12.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -14.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -10.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -11.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -14.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -12.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -14.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -11.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -14.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -12.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -14.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -7.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -8.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 -7.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -5.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5632 -5.1321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 -8.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 -9.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -11.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -9.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -8.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -10.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -9.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 -11.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -5.1321 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 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 6 1 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 5 24 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 10 12 1 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 12 28 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 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 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 M END > 281245 > 84173-29-5 > 143215, 92764141 > C23H34O5 > 391 > BRL 2485 BRL-2485 COMPACTIN $$$$ NSC 328426 CML DOM 04181610412D 59 65 0 0 0 0 0 0 0 0999 V2000 10.1519 -2.9999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8529 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8529 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5538 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4510 -5.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1519 -5.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1519 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -16.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 -7.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -15.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -16.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -18.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0491 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4510 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0491 -9.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4510 -9.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -12.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -15.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5001 -18.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 -10.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -14.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -14.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -16.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -12.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9672 -10.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9636 -11.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5365 -11.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4308 -11.6935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -12.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -12.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -16.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -15.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -14.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 -14.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 -14.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -15.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -15.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -15.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2501 -16.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 -16.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0001 -18.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5538 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2548 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2548 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5538 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 -5.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -16.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -14.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -16.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -15.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0001 -18.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -11.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -19.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -11.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -15.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -15.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -16.7053 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 42 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 49 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 48 1 0 0 0 0 10 18 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 17 22 1 0 0 0 0 17 54 1 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 19 55 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 32 1 0 0 0 0 23 31 1 0 0 0 0 24 33 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 32 36 1 0 0 0 0 33 36 1 0 0 0 0 34 38 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 41 2 0 0 0 0 39 40 1 0 0 0 0 42 43 2 0 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 M END > 328426 > 63166-73-4 > 458651, 92763449 > C40H52O17 > 805 > PHYLLANTHOSIDE PHYLLANTHOSIDE Phyllanthoside .beta.-D-Glucopyranose, 2-O-(3-O-acetyl-6-deoxy-.beta.-D-glucopyranosyl)-6-deoxy-, 3-acetate 1-[decahydro-5''-methyl-4''-[(1-oxo-3-phenyl-2- propenyl)oxy]dispiro[oxirane-2,3'(2'H)-benzofuran-2',2''- [2H]pyran]-6'-carboxylate] [2'S-[2'.alpha.[4''R*(E),5''S*] 3'.beta.,3'a.alpha.,6'.alpha.,7'a.alpha.]]- $$$$ NSC 365793 CML DOM 04181610412D 18 18 0 0 0 0 0 0 0 0999 V2000 2.2442 5.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 3.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 4.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 2.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2467 3.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 0.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4286 -0.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 3.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2442 5.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7467 3.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4955 4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9750 2.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9403 1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9517 -0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3939 -1.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 12 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 365793 > 13120-66-6 > 466617 > C15H20O3 > 248 > PEREZONE Perezone $$$$ NSC 256942 CML DOM 04181610412D 40 43 0 0 0 0 0 0 0 0999 V2000 0.7500 7.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 8.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 7.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 8.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 8.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 8.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 10.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6195 7.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5837 8.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1326 6.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1549 3.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8559 2.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6657 1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9648 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6783 1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 10.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 9.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0609 8.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9774 1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 5.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2252 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6799 11.5427 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 3 31 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 1 0 0 0 0 7 30 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 19 2 0 0 0 0 11 12 2 0 0 0 0 11 33 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 18 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 6 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 36 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 28 37 1 0 0 0 0 31 32 1 0 0 0 0 M END > 256942 > 56390-09-1 > 569372, 92764132 > C27H29NO11.ClH > 580 > 4'-Epiadriamycin Pidorubicin hydrochloride 4'-epi-Adriamycin hydrochloride Epirubicin 5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride 5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride, (8S-cis)- $$$$ NSC 98542 CML DOM 04181610412D 28 30 0 0 0 0 0 0 0 0999 V2000 -4.1592 -9.1820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -4.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 -6.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 -4.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8997 -7.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 -6.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 -8.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7573 -9.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0564 -8.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3554 -9.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7573 -10.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3554 -10.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 -11.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1592 -10.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0563 -11.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6544 -8.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9535 -9.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6544 -11.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9535 -10.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 -7.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 -9.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 -6.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -4.8799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 -5.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -3.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 -2.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3469 -4.4906 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 3 2 0 0 0 0 2 4 1 0 0 0 0 2 24 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 26 1 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 23 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 11 17 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 13 19 1 0 0 0 0 14 15 2 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 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 98542 > 38714-92-0 > 402514 > C22H23NO5 > 381 > PSEUDOCORALYNE Pseudocoralyne Acetopapaverine Acetophenone, 2'-[(6,7-dimethoxy-1-isoquinolyl)methyl]-4',5'-dimethoxy- $$$$ NSC 105827 CML DOM 04181610412D 22 24 0 0 0 0 0 0 0 0999 V2000 0.9878 7.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 6.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 5.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 5.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 6.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 7.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 11.3210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 10.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 8.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 8.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3414 10.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 7.2963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 6.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0550 7.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4815 6.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5963 7.8365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7934 5.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 10.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 6.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 4.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 4.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 105827 > 22242-90-6 > 406267, 26666751 > C12H15N5O4S > 325 > THIOSANGIVAMYCIN Thiosangivamycin SANGIVAMYCIN,-THIO 7H-Pyrrolo[2,3-d]pyrimidine-5-carbothioamide, 4-amino-7-.beta.-D-ribofuranosyl- 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-7-.beta.-D-ribofuranosylthio- $$$$ NSC 114341 CML DOM 04181610412D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.8726 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 114341 > 19462-07-8 > 410946, 92764003 > C12H11N3O2 > 229 > Caerulomycin [2,2'-Bipyridine]-6-carboxaldehyde, 4-methoxy-, oxime $$$$ NSC 135962 CML DOM 04181610412D 34 35 0 0 0 0 0 0 0 0999 V2000 8.4149 -3.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0070 -0.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5483 -0.8048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1697 -2.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8099 -2.7355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6630 -1.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3512 -3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9246 -3.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1217 -1.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3833 -3.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9197 -4.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4197 -4.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9562 -3.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2178 -1.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3325 -0.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0206 1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1353 2.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8234 3.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9381 4.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6263 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1997 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0850 5.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3968 4.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2821 3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5940 1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6765 -1.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9883 -3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8736 -4.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5381 -5.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5296 -2.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0381 -3.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0896 -1.3449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 32 1 0 0 0 0 2 9 2 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 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 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > 135962 > 31088-06-9 > 424124, 92763415 > C25H43N3O6 > 482 > P-Ara-C Palmo-Ara-C PALMO-ARA-C PalmO-ara-C Palm O-ara-C Palmitoyl cytarabine Aracytidine 5'-palmitate Arabinosyl cytosine palmitate 1-.beta.-D-Arabinofuranosylcytosine 5'-palmitate 1-.beta.-D-Arabinofuranosylcytosine 5'-palmitoyl ester $$$$ NSC 148790 CML DOM 04181610412D 31 35 0 0 0 0 0 0 0 0999 V2000 -0.6349 -3.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -1.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 -4.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -5.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 -4.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -6.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -7.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -7.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -8.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -9.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -8.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -9.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -10.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 -10.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -11.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 -12.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -13.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -11.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5751 -13.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -14.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -13.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -14.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 -16.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 -10.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 -6.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 -10.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 -6.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 -6.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -5.9703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 -8.3438 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 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 7 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 28 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 26 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 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 25 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 20 23 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 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 M END > 148790 > 465-15-6 > 430572, 92764033 > C25H36O6 > 433 > OLENDRIGENIN Oleandrigenin Card-20(22)-enolide, 16-(acetyloxy)-3,14-dihydroxy-, (3.beta.,5.beta.,16.beta.)- $$$$ NSC 184398 CML DOM 04181610412D 35 39 0 0 0 0 0 0 0 0999 V2000 -11.0124 -8.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -10.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -4.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 -6.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -4.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -7.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -4.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 -4.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -4.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -6.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -7.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -6.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -7.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1153 -6.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4144 -7.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4144 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7134 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7134 -10.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1153 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0124 -11.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3115 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3115 -10.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6105 -8.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6105 -11.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0124 -13.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1153 -10.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -5.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -7.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -3.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -5.2345 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 2 23 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 11 18 2 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 16 1 0 0 0 0 16 22 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 22 31 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END > 184398 > 26055-63-0 > 447441 > C25H26O10 > 486 > AQUAYAMYCIN Aquayamycin $$$$ NSC 250682 CML DOM 04181610412D 29 33 0 0 0 0 0 0 0 0999 V2000 -2.8563 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 -2.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 -0.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 1.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 -0.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 2.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2263 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2263 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 1.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 -2.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 2.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 -3.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 2.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 -1.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 2.1826 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 1 23 1 0 0 0 0 1 25 1 0 0 0 0 19 2 1 1 0 0 0 3 21 1 1 0 0 0 20 3 1 1 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 1 0 0 0 12 5 1 1 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 14 1 0 0 0 0 22 6 1 6 0 0 0 22 7 1 1 0 0 0 8 14 2 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 22 11 1 6 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 29 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 1 0 0 0 16 17 1 0 0 0 0 16 24 1 6 0 0 0 17 18 1 0 0 0 0 20 28 1 6 0 0 0 22 27 1 6 0 0 0 M END > 250682 > 28957-04-2 > 137247, 99360734 > C20H28O6 > 364 > ISODONOL ORIDONIN Oridonin Kaur-16-en-15-one, 7,20-epoxy-1,6,7,14-tetrahydroxy-, (1a,6b,7a,14R)- $$$$ NSC 269754 CML DOM 04181610412D 42 46 0 0 0 0 0 0 0 0999 V2000 15.4594 -3.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2201 -4.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1332 -4.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0473 -5.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2201 -3.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8399 -6.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7877 -3.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7229 -4.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2709 -6.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0565 -5.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6510 -4.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6824 -3.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -2.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6672 -7.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 -7.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7392 -5.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4782 -5.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3766 -1.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7018 -7.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4593 -5.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0819 -5.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5494 -0.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9803 -0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4520 -8.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9092 -6.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8584 -3.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7567 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4621 -3.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3604 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2893 -4.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2385 -1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4112 -0.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 -1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7914 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 0.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5678 2.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7405 3.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 3.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1419 -5.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8076 -1.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 4.6467 0.0000 H 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 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 9 14 1 0 0 0 0 16 19 1 0 0 0 0 35 36 1 0 0 0 0 20 40 1 0 0 0 0 33 41 1 0 0 0 0 39 42 1 0 0 0 0 M END > 269754 > 570347, 92763437 > C29H40O10 > 549 > B2 B800157F248 Modified new trichothecene BACCHARIS PRINCIPLE B-2 (B800157F248 AND K381) 7'-DEOXO-2'-DEOXY-4',8-DIHYDROXY-7'-(1-HYDROXYETHYL)VERRUCARIN A Verrucarin A, 7'-deoxo-2'-deoxy-4',8-dihydroxy-7'-(1-hydroxyethyl)- Verrucarin A, 7'-deoxy-2'-deoxy-4',8-dihydroxy-7'-(1-hydroxyethyl)- $$$$ NSC 302979 CML DOM 04181610412D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.6094 -1.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 1.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 0.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 2.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 -0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 3.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 0.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 2.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4645 1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 -0.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8242 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6696 1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1936 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -2.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -2.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 -3.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 27 2 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 302979 > 73211-11-7 > 453166, 92763835 > C22H30O5 > 374 > Shikoccin Isodon Shikokianus compound A ISODON SHIKOKIANUS, COMPOUND A $$$$ NSC 349155 CML DOM 04181610412D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.3481 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 12.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 10.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 11.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M END > 349155 > 19622-83-4 > 575919, 92763860 > C14H13NO6 > 291 > MARGETINE B844009K069 LYCORICIDINE DEOXYNARCICLASINE Margetine lycoricidine $$$$ NSC 607097 CML DOM 04181610412D 26 29 0 0 0 0 0 0 0 0999 V2000 -6.3093 -6.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 -5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9074 -6.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9074 -7.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 -8.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3093 -7.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 -6.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 -7.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -8.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 -5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -6.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -7.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 -8.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 -5.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 -6.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 -5.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 -9.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 -11.2587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -9.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 -10.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 -9.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -3.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -3.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 -2.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9074 -10.5087 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)- $$$$ NSC 99843 CML DOM 04181610412D 21 23 0 0 0 0 0 0 0 0999 V2000 2.5264 -0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -1.9948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3790 -3.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4244 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8426 -2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3426 -2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8061 -3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5926 -4.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8916 -6.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 2.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2327 -3.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5926 -5.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 -0.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 4.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 20 21 3 0 0 0 0 M END > 99843 > 606-58-6 > 403474 > C12H13N5O4 > 291 > B 181008 Vengicide Unamycin B TOYOCAMYCIN TOYOCAMYCIN Toyocamycin ANTIBIOTIC 1037 Antibiotic 1037 Antibiotic E 212 Toyocamycin nucleoside $$$$ NSC 108088 CML DOM 04181610412D 29 32 0 0 0 0 0 0 0 0999 V2000 1.8303 4.5528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 3.1262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 4.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 7.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 10.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1002 8.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 9.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 8.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 9.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 6.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 5.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 6.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 7.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 6.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 5.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 5.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 5.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 4.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 6.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 6.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 6.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 7.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7444 5.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2439 5.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 10.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 11.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 10.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8269 11.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 7.8949 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 17 2 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 9 5 1 6 0 0 0 29 6 1 1 0 0 0 9 7 1 0 0 0 0 7 25 1 0 0 0 0 29 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 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 17 21 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 6 0 0 0 20 29 1 0 0 0 0 21 29 1 0 0 0 0 23 24 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 M END > 108088 > 2134-98-7 > 407574, 26664669 > C21H26N2O3 > 354 > 20-Epidregamine Tabernaemontanin Tabernamontanine Tabernaemontanine (-)-Tabernemontanine Vobasan-17-oic acid, 19,20-dihydro-3-oxo-, methyl ester, (20.beta.)- Tabernemontanine $$$$ NSC 123389 CML DOM 04181610412D 24 28 0 0 0 0 0 0 0 0999 V2000 4.8212 5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7311 11.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8330 9.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2229 11.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 123389 > 416867, 26666093 > C19H19NO4 > 325 > Hydroberberubin $$$$ NSC 142227 CML DOM 04181610412D 24 26 0 0 0 0 0 0 0 0999 V2000 1.0283 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 3.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 3.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 2.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 2.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 2.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 2.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3001 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8001 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3000 3.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5500 2.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8000 3.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5501 4.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0500 2.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8000 3.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0501 4.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8001 6.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 4.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 3.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3000 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 22 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 23 24 1 0 0 0 0 M END > 142227 > 36413-91-9 > 427479, 99356266 > C19H18O5 > 326 > GEIPARVIN Geiparvarin $$$$ NSC 170365 CML DOM 04181610412D 132141 0 0 0 0 0 0 0 0999 V2000 -0.2440 9.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 -9.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 7.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9007 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 8.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8226 5.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 -6.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 -3.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -4.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4381 4.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 -4.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 -3.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 2.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -3.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 -3.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 -2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -2.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -7.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 5.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 5.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 8.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -8.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 3.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 3.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 -1.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 -3.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 -2.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 4.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 5.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 -1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 0.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 6.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 -7.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 6.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 -0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 6.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2159 -4.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 7.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -6.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 3.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -1.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -7.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 2.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 -4.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 5.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 0.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 -6.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 7.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 -7.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5399 2.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -7.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 8.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1931 -5.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 -4.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 -4.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 -4.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 -3.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -4.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 -5.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 -5.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 -3.1168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 4.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 0.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 -2.8494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 -2.9243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 -2.9485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 6.9631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 1.9228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 7.2616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -0.4396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 -5.8120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -5.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 4.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -7.6355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 -0.4908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -6.9138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 -0.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -4.7087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -5.7524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 7.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 4.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 -4.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 -4.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 -6.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 2.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 -0.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 -4.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4208 6.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 -0.4893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -7.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 6.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -6.3404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5394 2.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -3.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 -4.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -6.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9451 1.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -0.6664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -4.8131 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 -1.4268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 -2.1790 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -7.6369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -3.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 -2.3065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 6.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 2.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 8.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 0.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 -6.2983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -6.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 4.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -8.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 0.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -5.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 -6.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 6.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 3.1435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 -4.4989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1102 -5.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 -6.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 6 62 1 0 0 0 0 7 63 1 0 0 0 0 8 64 1 0 0 0 0 9 65 1 0 0 0 0 10 72 1 0 0 0 0 11 49 2 0 0 0 0 12 66 2 0 0 0 0 13 67 2 0 0 0 0 14 26 2 0 0 0 0 14 27 1 0 0 0 0 15 28 2 0 0 0 0 15110 1 0 0 0 0 16 29 2 0 0 0 0 16111 1 0 0 0 0 17 30 2 0 0 0 0 17113 1 0 0 0 0 18 31 2 0 0 0 0 18112 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 71 1 0 0 0 0 21 41 1 0 0 0 0 21114 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 42 1 0 0 0 0 24 62 1 0 0 0 0 25 51 2 0 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 27 52 1 0 0 0 0 27 74 2 0 0 0 0 28 43 1 0 0 0 0 28 75 1 0 0 0 0 29 53 1 0 0 0 0 29 76 1 0 0 0 0 30 54 1 0 0 0 0 30 77 1 0 0 0 0 31 68 1 0 0 0 0 31 78 1 0 0 0 0 32 33 2 0 0 0 0 33 44 1 0 0 0 0 33 74 1 0 0 0 0 34 45 1 0 0 0 0 34 75 2 0 0 0 0 34110 1 0 0 0 0 35 46 1 0 0 0 0 35 76 2 0 0 0 0 35111 1 0 0 0 0 36 50 1 0 0 0 0 36 78 2 0 0 0 0 36112 1 0 0 0 0 37 71 1 0 0 0 0 37 77 2 0 0 0 0 37113 1 0 0 0 0 38 45 1 0 0 0 0 38109 1 0 0 0 0 39 55 1 0 0 0 0 39 79 1 0 0 0 0 40 56 1 0 0 0 0 40 80 1 0 0 0 0 41 57 1 0 0 0 0 41 88 1 0 0 0 0 42 44 1 0 0 0 0 42 81 1 0 0 0 0 43 71 1 0 0 0 0 43 89 1 0 0 0 0 44 92 1 0 0 0 0 45 82 1 0 0 0 0 46 72 1 0 0 0 0 46 83 1 0 0 0 0 47 58 1 0 0 0 0 47 62 1 0 0 0 0 47 81 1 0 0 0 0 48 59 1 0 0 0 0 48 64 1 0 0 0 0 48 84 1 0 0 0 0 49 60 1 0 0 0 0 49 85 1 0 0 0 0 50 89 2 0 0 0 0 51 61 1 0 0 0 0 51 86 1 0 0 0 0 52 97 2 0 0 0 0 52109 1 0 0 0 0 53 82 1 0 0 0 0 53 98 2 0 0 0 0 54 84 1 0 0 0 0 54 99 2 0 0 0 0 55 85 1 0 0 0 0 55100 2 0 0 0 0 56 87 1 0 0 0 0 56101 2 0 0 0 0 57 83 1 0 0 0 0 57102 2 0 0 0 0 58 79 1 0 0 0 0 58103 2 0 0 0 0 59 86 1 0 0 0 0 59104 2 0 0 0 0 60 80 1 0 0 0 0 60105 2 0 0 0 0 61 88 2 0 0 0 0 61114 1 0 0 0 0 63 93 1 0 0 0 0 64 94 1 0 0 0 0 65 72 1 0 0 0 0 65 95 1 0 0 0 0 66 69 1 0 0 0 0 66 91 1 0 0 0 0 67 70 1 0 0 0 0 67 90 1 0 0 0 0 68 90 1 0 0 0 0 68106 2 0 0 0 0 69 73 1 0 0 0 0 69107 2 0 0 0 0 70 91 1 0 0 0 0 70108 2 0 0 0 0 71 87 1 0 0 0 0 72 96 1 0 0 0 0 73115 1 0 0 0 0 73116 1 0 0 0 0 79117 1 0 0 0 0 80118 1 0 0 0 0 81119 1 0 0 0 0 82120 1 0 0 0 0 83121 1 0 0 0 0 84122 1 0 0 0 0 85123 1 0 0 0 0 86124 1 0 0 0 0 87125 1 0 0 0 0 90126 1 0 0 0 0 91127 1 0 0 0 0 92128 1 0 0 0 0 93129 1 0 0 0 0 94130 1 0 0 0 0 95131 1 0 0 0 0 96132 1 0 0 0 0 M END > 170365 > 1393-48-2 > 563007 > C72H85N19O18S5 > 1665 > Thiactin Bryamycin NSC 81722 THIOSTREPTON Alaninamide, Alaninamide, N-[2-carboxy-7,8-dihydro-8-hydroxy-4-(1-hydroxyethyl)-7-quinolinyl]isoleucylalanyl-2,3-didehydroalanylalanyl-2-[4a-amino-21-(1,2-dihydroxy-1-methylpropyl)-14-ethylidene-3,4,4a,9,10,11,12,13,14,18,19,20,21,27,28,32a-hexadecahydro-11,28-bis(1-hydroxyethyl)-9,12,19,26-tetraoxo-17H,26H-8,5:18,15:25,22:32,29-tetranitrilo-5H,15H-pyrido[3,2-m][1,11,17,24,4,7,20,27]tetrathiatetraazacyclotriacontin-2-yl]-4-thiazolecarbonyl-2,3-didehydroalanyl-2,3-didehydro-, .alpha.1-lactone Thiostrepton Thiostrepton $$$$ NSC 236580 CML DOM 04181610412D 44 45 0 0 0 0 0 0 0 0999 V2000 -1.2277 10.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 10.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 9.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 12.3109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1796 8.2488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 8.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 13.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 7.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 6.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 7.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 14.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 14.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 6.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9212 7.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 13.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 15.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 16.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 15.8060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8386 5.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4121 7.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 14.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5869 17.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6705 16.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0944 4.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7686 7.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5055 17.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1683 16.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0119 3.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4328 5.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6234 6.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8437 8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7141 18.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1318 18.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4962 17.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5580 15.5672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5210 10.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3435 16.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6892 14.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7269 11.8109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8471 15.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4393 13.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8440 13.8091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 12.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2263 11.8523 0.0000 H 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 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 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 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 31 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 9 10 1 0 0 0 0 39 41 1 0 0 0 0 4 43 1 0 0 0 0 39 44 1 0 0 0 0 M END > 236580 > 2503-26-6 > 567759, 92764126 > C30H51N5O7 > 594 > DESTRUXIN B .beta.-Alanine, N-[N-[N-[N-[1-(D-2-hydroxy-4-methyl-1-oxopentyl)-L-prolyl]-L-isoleucyl]-N-methyl-L-valyl]-N-methyl-L-alanyl]-, .rho.-lactone Destruxin B Destruxin B $$$$ NSC 266071 CML DOM 04181610412D 29 31 0 0 0 0 0 0 0 0999 V2000 -2.7151 1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 -1.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -1.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -3.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -0.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 2.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 -0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 2.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 1.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0164 0.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 4.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 3.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4909 -0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 -0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 -3.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 -5.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 3.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 -2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9445 -2.1254 0.0000 C 0 0 0 0 0 0 0 0 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 2 21 1 0 0 0 0 3 8 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 5 6 1 0 0 0 0 6 24 1 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 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 27 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 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 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 20 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 M END > 266071 > 139944, 99358711 > C21H30O8 > 410 > HYMENOLANE Hymenolane, from hymenoxys odorata DC $$$$ NSC 283445 CML DOM 04181610412D 40 45 0 0 0 0 0 0 0 0999 V2000 2.6633 4.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 5.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 4.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9271 6.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 3.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 2.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3640 5.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6489 5.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5760 5.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1113 4.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1113 2.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 0.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1316 0.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7849 -2.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5945 2.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0361 2.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 2.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 1.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6489 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7621 3.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3535 4.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1797 5.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5939 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6142 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1721 -1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7097 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6894 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2270 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1662 2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7444 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 1.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 -0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3151 0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 33 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 39 1 1 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 6 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 32 9 1 6 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 13 1 0 0 0 0 24 12 1 6 0 0 0 12 25 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 1 0 0 0 14 18 1 6 0 0 0 14 23 1 0 0 0 0 14 22 1 0 0 0 0 14 16 1 0 0 0 0 15 31 1 0 0 0 0 15 36 1 0 0 0 0 16 26 1 0 0 0 0 17 31 2 0 0 0 0 19 26 2 0 0 0 0 20 21 1 0 0 0 0 22 24 1 1 0 0 0 22 40 1 0 0 0 0 24 25 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 30 31 1 0 0 0 0 33 34 1 0 0 0 0 34 38 1 6 0 0 0 35 36 1 0 0 0 0 M END > 283445 > 74560-38-6 > 143816, 92763440 > C27H34O10 > 519 > Verrucarin A 9,10-epoxide VERRUCARIN A, 9,10-EPOXIDE VERRUCARIN A, 9,10-EPOXIDE Verrucarin A, 9,10-epoxy-9,10-dihydro-, (9R,10S)- Spiro(3,5-methano-14H,20H,21H-oxireno[h][1,6,12]trioxacyclooctadecino[3,4-d][1]benzopyran-4(3H),2'-oxirane), verrucarin A deriv. $$$$ NSC 330500 CML DOM 04181610412D 40 41 0 0 0 0 0 0 0 0999 V2000 4.7639 1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 2.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -3.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 3.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 -3.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -3.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 -0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -2.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -1.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -0.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 4.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 -0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 -3.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 3.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 1.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 3.9482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8308 -0.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 -0.7162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -4.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -5.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 -0.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 0.2318 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 376128 CML DOM 04181610412D 56 58 0 0 0 0 0 0 0 0999 V2000 -8.4191 -8.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9060 -9.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4288 -9.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4646 -8.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9777 -7.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4549 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9679 -5.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0037 -4.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5265 -4.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8689 -6.1542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -5.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 -4.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -3.7640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9940 -2.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9581 -4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5070 -1.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4354 -3.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4451 -5.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3995 -4.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6131 -4.0315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.8266 -4.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3631 -6.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8631 -6.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0292 -5.5233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6131 -2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3668 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3140 -1.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6658 -1.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9649 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2639 -1.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9649 0.5059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.6658 1.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2639 1.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5629 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3668 0.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6659 2.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9649 3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2639 2.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9649 5.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0678 2.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7687 3.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0678 1.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7688 5.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4697 5.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0678 5.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5168 -3.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3668 3.5060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.2639 -3.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5629 -3.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6658 -3.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.9648 -3.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9484 -2.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9842 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4697 2.7560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1707 3.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4697 1.2560 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 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 1 0 0 0 9 10 1 0 0 0 0 9 13 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 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 1 0 0 0 17 19 1 0 0 0 0 17 52 1 1 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 6 0 0 0 20 21 1 0 0 0 0 20 25 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 25 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 6 0 0 0 29 30 1 0 0 0 0 29 31 1 1 0 0 0 30 34 1 1 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 36 47 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 40 47 1 0 0 0 0 41 43 1 0 0 0 0 41 54 1 1 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 M END > 376128 > 110417-88-4 > 469333, 92763354 > C42H68N6O6S > 785 > B720389K560 DOLASTATIN 10 DOLASTATIN 10 Dolastatin 10 From Dolabella auricularia (sea hare) L-Valinamide, N,N-dimethyl-L-valyl-N-[2-methoxy-4-[2-[1- methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(2-thiazolyl)ethyl] amino]propyl]-1-pyrrolidinyl]-1-(1-methylpropyl)-4-oxobutyl]-N-methyl-, [2S-[1[1R*(R*),2S*],2R*[1S*,2S*,3(R*)]]]- $$$$ NSC 320301 CML DOM 04181610412D 33 35 0 0 0 0 0 0 0 0999 V2000 -4.5103 -0.4851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2102 -5.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1454 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6078 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4528 2.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9486 2.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 -0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2586 -0.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5994 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1454 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7544 -0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6078 -1.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4946 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7805 -2.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1454 -4.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7805 -3.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6078 -4.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7936 3.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2894 3.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0952 0.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9402 2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4053 -1.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9011 -1.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9416 -6.2533 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.3749 -6.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3218 -2.1704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 -2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -0.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 -3.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.1146 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -2.3633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -4.4568 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 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 7 2 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 21 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 25 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 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 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > 320301 > 76129-16-3 > 457078, 92763445 > C22H22F3NO5S > 469 > COLCHICINE DERIV COLCHICHINE DERIV. Acetamide, 2,2,2-trifluoro-N-[5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-, (S)- $$$$ NSC 785154 CML DOM 04181610412D 22 25 0 0 0 0 0 0 0 0999 V2000 -8.6380 5.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6142 4.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3510 6.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0402 5.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3747 8.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 6.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0165 4.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6855 8.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0877 8.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 5.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7770 8.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7057 3.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3035 3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7092 10.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 4.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 6.7060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 8.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 2.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2797 2.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 5.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 8.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9690 1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 M END > 785154 > C19H19NO2 > 293 > Dehydronuciferine $$$$ NSC 785166 CML DOM 04181610412D 23 26 0 0 0 0 0 0 0 0999 V2000 1.8206 -10.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -9.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -11.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 -8.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -10.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -12.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -12.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 -8.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 -8.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 -6.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -9.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -11.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -11.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -6.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -5.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -10.3467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -12.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 -5.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6746 -9.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -11.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1929 -4.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -11.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -9.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 22 1 6 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 M END > 785166 > C18H19NO3 > 297 > Glaziovine (+/-) $$$$ NSC 785178 CML DOM 04181610412D 25 29 0 0 0 0 0 0 0 0999 V2000 -0.8856 11.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 11.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 9.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 11.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 11.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 9.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 8.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 7.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7089 8.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 6.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 7.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 6.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 5.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 5.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 9.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 11.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 11.6590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 10.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6145 9.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 4.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7909 5.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 8.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 8.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 2.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 2 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 16 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 24 1 6 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 785178 > C19H19NO4 > 325 > Cassythicine $$$$ NSC 785148 CML DOM 04181610412D 25 28 0 0 0 0 0 0 0 0999 V2000 -11.9773 -1.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9809 -2.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6837 -3.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6764 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3792 -1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3828 -2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0856 -3.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7848 -2.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 -2.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 -1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0784 -0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7811 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4803 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4767 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0747 1.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7739 1.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0822 3.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5736 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1870 2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6728 1.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9700 1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7884 -4.2234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 -0.2720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -13.2745 -0.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 -3.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 4 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 6 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 785148 > C18H17NO4 > 311 > Nandigerine HCl $$$$ NSC 785160 CML DOM 04181610412D 24 28 0 0 0 0 0 0 0 0999 V2000 4.7193 2.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 3.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3174 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 -1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 -1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6164 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3174 2.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3174 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6164 -1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9154 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6164 3.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9154 2.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 -1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6164 -2.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 1.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3045 4.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 5.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 3.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9155 -1.8586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 13 19 1 6 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 785160 > C18H17NO4 > 311 > Nandigerine $$$$ NSC 785172 CML DOM 04181610412D 29 30 0 0 0 0 0 0 0 0999 V2000 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7182 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -9.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -7.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -10.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -11.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 -11.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -10.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 -13.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -9.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 1 1 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 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 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 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 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 M END > 785172 > C19H23NO3 > 313 > Armepavine oxalate $$$$ NSC 785184 CML DOM 04181610412D 44 49 0 0 0 0 0 0 0 0999 V2000 -17.6375 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3384 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8336 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8336 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8337 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.4317 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.7308 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8337 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -11.2500 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 8 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 40 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 9 1 0 0 0 0 15 8 1 6 0 0 0 9 10 1 0 0 0 0 9 14 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 25 1 0 0 0 0 13 14 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 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 29 1 0 0 0 0 28 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 41 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 44 1 0 0 0 0 34 35 1 0 0 0 0 34 42 1 0 0 0 0 37 38 1 0 0 0 0 42 43 1 0 0 0 0 M END > 785184 > C36H40N2O6 > 596 > Grisebachinine (grisabutine?) $$$$ NSC 785143 CML DOM 04181610412D 25 28 0 0 0 0 0 0 0 0999 V2000 -6.7800 -7.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7820 -9.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4840 -10.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 -7.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 -7.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 -9.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 -10.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 -9.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -10.0241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -9.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 -7.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -7.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 -7.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 -7.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 -5.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 -4.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -5.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 -4.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 -3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 -3.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 -2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -4.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 -5.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 -11.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0820 -10.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 2 0 0 0 0 2 25 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 24 2 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 785143 > C19H15NO5 > 337 > Subsessiline $$$$ NSC 785155 CML DOM 04181610412D 27 31 0 0 0 0 0 0 0 0999 V2000 0.4816 -10.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -9.2534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -8.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 -8.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -7.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -9.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 -7.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -6.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -6.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 -8.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 -7.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -4.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -4.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -9.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -6.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -4.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -10.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0136 -8.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0137 -7.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0136 -11.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3127 -9.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3127 -6.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6117 -8.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6117 -7.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1294 -2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 -2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 -3.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 785155 > C21H21NO5 > 367 > Dehydroocopodine $$$$ NSC 785167 CML DOM 04181610412D 23 26 0 0 0 0 0 0 0 0999 V2000 2.2138 9.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 8.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 10.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 7.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 7.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 11.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 9.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 5.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 8.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 5.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 8.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 12.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 5.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 5.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 7.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 5.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 7.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 3.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 5.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 5.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 4.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 10.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 8.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 1 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 M END > 785167 > C18H19NO3 > 297 > Apoglaziovine $$$$ NSC 785179 CML DOM 04181610412D 27 31 0 0 0 0 0 0 0 0999 V2000 -1.5366 10.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 10.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 8.5633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 10.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 10.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 8.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 7.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 6.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 7.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 5.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 6.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 5.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 4.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 3.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1436 3.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4418 4.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8383 8.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 10.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2625 10.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1456 9.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 8.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 7.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 12.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 13.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 7.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 1.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 2 0 0 0 0 1 24 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 18 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 26 1 6 0 0 0 10 15 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 M END > 785179 > C20H21NO5 > 355 > N-Methylcassythine $$$$ NSC 785149 CML DOM 04181610412D 24 27 0 0 0 0 0 0 0 0999 V2000 3.3435 -3.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -5.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 -3.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 -5.2603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5397 -3.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2416 -3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9398 -5.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -6.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2361 -7.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2379 -6.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 -8.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -8.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 -9.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 -10.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 -9.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 -8.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -3.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -6.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -5.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -1.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 -0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 19 1 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 785149 > C19H15NO4 > 321 > O-Methylmoschatoline $$$$ NSC 785161 CML DOM 04181610412D 26 30 0 0 0 0 0 0 0 0999 V2000 6.7512 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9474 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9473 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 4.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 2.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 6 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 22 26 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 785161 > C20H21NO4 > 339 > Nantenine $$$$ NSC 785173 CML DOM 04181610412D 47 53 0 0 0 0 0 0 0 0999 V2000 8.5587 -13.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5571 -11.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 -14.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 -13.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2621 -15.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 -14.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 -12.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5620 -16.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 -16.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -15.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 -13.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1007 -11.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -15.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 -16.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -11.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 -14.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6631 -10.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1352 -9.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -15.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -10.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 -13.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9220 -8.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3941 -8.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 -9.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -9.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6923 -7.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -8.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2038 -6.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 -7.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6892 -4.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 -5.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3894 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0367 -4.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 -4.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9009 -2.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2512 -5.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2438 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -3.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1280 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 -1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 -0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -12.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 -5.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 -3.5664 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 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 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 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 45 1 1 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 46 1 6 0 0 0 32 35 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 47 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > 785173 > C37H40N2O6 > 608 > Sciadenine $$$$ NSC 785185 CML DOM 04181610412D 34 36 0 0 0 0 0 0 0 0999 V2000 -5.2066 -6.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -8.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 -6.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -9.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 -4.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -6.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -10.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8047 -8.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 -10.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -3.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -6.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8047 -11.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -11.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1037 -9.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -4.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1037 -10.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4028 -8.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4028 -11.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7018 -10.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4028 -6.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1037 -6.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -12.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -13.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 -14.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -13.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -12.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 -11.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8328 -14.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1318 -13.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4309 -14.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -3.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 -9.1221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1318 -12.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8328 -16.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 31 1 0 0 0 0 16 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 22 23 1 0 0 0 0 22 27 2 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 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 1 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 M END > 785185 > C19H23NO3 > 313 > 7-O-Ethyl-N-methylcoclaurine (-) mandalate $$$$ NSC 785144 CML DOM 04181610412D 26 29 0 0 0 0 0 0 0 0999 V2000 3.6901 9.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 8.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2882 9.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 10.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2864 8.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 7.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 6.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 5.3149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5827 6.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5845 7.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 6.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 4.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 7.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 3.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 6.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 4.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 10.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 12.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 12.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2918 12.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5881 10.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8863 9.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 2.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 3.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 4.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 18 1 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 24 2 0 0 0 0 16 17 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 M END > 785144 > C20H17NO5 > 351 > Imerubrine $$$$ NSC 785156 CML DOM 04181610412D 20 24 0 0 0 0 0 0 0 0999 V2000 -1.4056 -8.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -8.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -7.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -9.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -7.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -6.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -6.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0037 -8.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -5.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0037 -7.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -5.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 -9.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -4.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 -6.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6018 -8.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6018 -7.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -9.5929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -2.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2093 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -4.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 785156 > C17H13NO2 > 263 > Demethylation of ocopodine $$$$ NSC 785168 CML DOM 04181610412D 22 24 0 0 0 0 0 0 0 0999 V2000 -7.2343 9.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2361 7.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9344 9.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2397 4.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2416 3.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 2.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6435 3.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 6.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9398 5.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 4.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 9.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 7.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 7.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 9.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 9.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5324 9.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5306 11.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 6.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 0.7511 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.5361 6.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 3 2 0 0 0 0 2 8 2 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 785168 > C18H17NO2 > 279 > 1-Hydroxy-2-methoxydehydroaporphine hydrobromide $$$$ NSC 785180 CML DOM 04181610412D 26 30 0 0 0 0 0 0 0 0999 V2000 3.3153 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 1.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 -0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 2.5862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9723 -1.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 -1.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 2.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 3.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -3.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 -3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -4.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 -2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1272 0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 1.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -1.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 6 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 M END > 785180 > C21H26N2O2 > 338 > Vincadifformine $$$$ NSC 785150 CML DOM 04181610412D 26 29 0 0 0 0 0 0 0 0999 V2000 -5.9371 7.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9389 6.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6371 8.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 7.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 6.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 7.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 8.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3408 6.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 5.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 3.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6426 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 3.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 1.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 3.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2352 8.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2334 9.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2388 5.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5370 6.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 9.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 10.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 9.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 10.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 19 1 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 18 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 785150 > C20H17NO5 > 351 > Imenine $$$$ NSC 785162 CML DOM 04181610412D 26 30 0 0 0 0 0 0 0 0999 V2000 4.9216 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -2.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5069 4.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0151 4.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 3.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 6 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 20 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 785162 > C20H21NO4 > 339 > O,N-Dimethylnandigerine $$$$ NSC 785174 CML DOM 04181610412D 48 54 0 0 0 0 0 0 0 0999 V2000 8.5587 -13.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5571 -11.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 -14.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 -13.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2621 -15.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 -14.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 -12.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5620 -16.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 -16.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -15.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 -13.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1007 -11.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -15.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 -16.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -11.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -14.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6631 -10.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1352 -9.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -15.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -10.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 -13.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9220 -8.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3941 -8.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 -9.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -9.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6923 -7.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -8.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2038 -6.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 -7.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6892 -4.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 -5.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3894 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0367 -4.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 -4.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9009 -2.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2512 -5.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2438 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -3.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1280 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 -3.5664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 -1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 -0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -12.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 -5.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 -4.9765 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 3 5 2 0 0 0 0 4 6 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 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 46 1 1 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 47 1 6 0 0 0 32 35 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 40 43 2 0 0 0 0 42 48 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > 785174 > C38H42N2O6 > 622 > O-Methylsciadenine $$$$ NSC 785186 CML DOM 04181610412D 22 25 0 0 0 0 0 0 0 0999 V2000 2.2138 9.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 8.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 10.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 7.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 7.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 11.8942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 9.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 5.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 8.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 5.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 8.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 12.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 5.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 5.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 7.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 5.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 7.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 3.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 5.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 5.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 8.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 10.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 M END > 785186 > C18H19NO3 > 297 > 1,10-Dihydroxy-2-methoxyaporphine $$$$ NSC 785145 CML DOM 04181610412D 23 26 0 0 0 0 0 0 0 0999 V2000 0.7419 -6.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -8.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 -8.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -6.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -8.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 -8.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 -8.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2343 -8.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 -8.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5361 -6.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 -6.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2380 -5.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 -4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 -3.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -4.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 -3.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 -2.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2325 -10.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 -9.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 1 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 785145 > C19H21NO2 > 295 > Nuciferine $$$$ NSC 785157 CML DOM 04181610412D 24 29 0 0 0 0 0 0 0 0999 V2000 7.3174 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6164 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3174 2.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 -1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6164 -1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9154 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6164 3.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3174 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9154 2.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 -1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 -1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6164 -2.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 2.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 2.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 1.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3045 4.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 5.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 3.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9155 -1.8586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 10 2 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 6 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 785157 > C18H15NO4 > 309 > Hernovine $$$$ NSC 785169 CML DOM 04181610412D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.5062 12.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 7.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 5.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 5.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 9.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 8.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 7.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 8.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 11.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 10.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 9.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 10.3426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 11.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 12.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 8.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 9.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 5.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4115 5.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 10.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 11.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 12.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7115 5.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 14.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1079 9.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 11 2 0 0 0 0 6 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 M END > 785169 > C20H23NO3 > 325 > 1-Hydroxy-2-methoxy-10-ethoxyaporphine $$$$ NSC 785181 CML DOM 04181610412D 25 29 0 0 0 0 0 0 0 0999 V2000 -11.1223 -1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1223 -3.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8233 -3.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5242 -3.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5242 -1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8233 -0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2252 -3.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9262 -3.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9262 -1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2252 -0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 -3.9817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 -3.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 -1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 -0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 0.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9262 1.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2252 0.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2380 2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7298 2.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3399 1.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 -5.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9262 -4.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8233 0.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1223 1.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4214 -0.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 6 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 M END > 785181 > C19H19NO4 > 325 > N-Methylnandegerine $$$$ NSC 785151 CML DOM 04181610412D 25 28 0 0 0 0 0 0 0 0999 V2000 -7.3423 8.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0514 9.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2777 2.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9707 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 3.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7443 9.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 9.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 9.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3261 7.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2938 4.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7282 7.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 6.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 5.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6959 4.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 5.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 6.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6493 9.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6654 11.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6170 6.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9240 7.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 9.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 11.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0675 11.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 12.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 7.5376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 23 1 0 0 0 0 3 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 14 2 0 0 0 0 6 11 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 21 2 0 0 0 0 7 25 1 0 0 0 0 8 22 2 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 M END > 785151 > C19H15NO5 > 337 > Ouregidione $$$$ NSC 785163 CML DOM 04181610412D 29 33 0 0 0 0 0 0 0 0999 V2000 7.4193 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 12.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 12.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 11.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 6 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 785163 > C21H23NO6 > 385 > Ocoxylonine $$$$ NSC 785175 CML DOM 04181610412D 26 29 0 0 0 0 0 0 0 0999 V2000 -4.1985 -7.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 -6.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6985 -7.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -6.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 -5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4486 -6.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -7.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 -3.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6986 -5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -3.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 -5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 -7.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 -2.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 -6.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 -8.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 -3.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 -3.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4485 -8.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9485 -8.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -6.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 -7.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 -8.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 26 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 6 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 1 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 785175 > C19H23NO4 > 329 > Sinomenine $$$$ NSC 785187 CML DOM 04181610412D 27 29 0 0 0 0 0 0 0 0999 V2000 7.6583 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6583 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9574 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9574 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2564 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2564 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6583 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2564 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5554 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2564 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5554 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6583 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5554 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9574 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8545 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8545 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2564 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5554 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 25 1 6 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 23 24 1 0 0 0 0 M END > 785187 > C20H23NO4 > 341 > Catalpifoline hydrochloride $$$$ NSC 785146 CML DOM 04181610412D 37 39 0 0 0 0 0 0 0 0999 V2000 -15.7059 -5.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7078 -7.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4097 -8.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4059 -5.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1078 -5.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1097 -7.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8116 -8.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5116 -7.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2136 -8.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9136 -7.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9116 -5.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8078 -5.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5097 -5.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2097 -5.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2078 -3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5058 -2.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8058 -3.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5039 -1.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2039 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1039 -2.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1020 -1.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4039 -3.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7020 -2.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0039 -5.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.3039 -5.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5136 -8.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2155 -9.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1689 -13.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1708 -14.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4670 -12.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7670 -13.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0651 -12.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0631 -11.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4650 -11.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7689 -14.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3651 -13.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8689 -12.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 24 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 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 17 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 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 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 28 30 1 0 0 0 0 28 29 2 0 0 0 0 28 37 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 1 0 0 0 31 32 1 0 0 0 0 31 35 1 1 0 0 0 32 33 2 0 0 0 0 32 36 1 0 0 0 0 M END > 785146 > C21H25NO4 > 355 > N-methyl-catalpifoline tartrate salt $$$$ NSC 785158 CML DOM 04181610412D 25 28 0 0 0 0 0 0 0 0999 V2000 8.0502 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9474 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9474 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 24 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 6 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 M END > 785158 > C19H21NO4 > 327 > Isoboldine $$$$ NSC 785170 CML DOM 04181610412D 23 25 0 0 0 0 0 0 0 0999 V2000 -7.6134 5.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9188 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9206 -1.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6224 -1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3225 -1.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6170 2.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6188 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3207 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 4.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3170 3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 3.4532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 4.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0153 5.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 1.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 2.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9151 3.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9133 4.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2114 5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2151 2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2096 7.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 0.2759 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 2 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 11 1 0 0 0 0 6 18 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 M END > 785170 > C18H19NO2 > 281 > 1-Hydroxy-2-methoxyaporphine hydrobromide $$$$ NSC 785182 CML DOM 04181610412D 26 29 0 0 0 0 0 0 0 0999 V2000 -11.9743 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9743 -2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6753 -3.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3762 -2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3762 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6753 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0772 -3.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 -2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 -3.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0772 1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0772 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 3.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5818 3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1919 2.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6753 1.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9743 1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 -4.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 -4.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -0.2744 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -13.2734 -0.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 6 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 785182 > C19H19NO4 > 325 > N-Methylnandigerine hydrobromide $$$$ NSC 785152 CML DOM 04181610412D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.0490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -9.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 785152 > C18H19NO2 > 281 > Apocodeine hydrochloride $$$$ NSC 785164 CML DOM 04181610412D 23 26 0 0 0 0 0 0 0 0999 V2000 -4.3727 0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 1.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 2.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 2.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 3.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9708 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 3.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9708 4.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 4.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2698 2.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9708 6.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2698 3.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 6.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5688 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 6.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5688 4.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8679 2.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8679 3.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 0.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9836 8.2909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4754 8.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0855 7.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 0.2746 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 19 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 785164 > C18H17NO2 > 279 > Roemarine hydrochloride $$$$ NSC 785176 CML DOM 04181610412D 37 41 0 0 0 0 0 0 0 0999 V2000 -0.2569 14.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 13.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 15.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 14.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 13.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 14.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 15.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 13.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 12.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 10.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 12.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 10.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 10.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 10.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2642 8.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 7.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 8.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 7.7764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 6.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 8.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 8.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 7.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 6.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4640 5.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7621 6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7603 7.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 5.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 5.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 4.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 3.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 4.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 15.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 16.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2355 12.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 12.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7803 12.4690 0.0000 Cl 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 33 1 0 0 0 0 2 9 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 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 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 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 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 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 31 32 1 0 0 0 0 33 34 1 0 0 0 0 M END > 785176 > C32H32N2O2 > 476 > Variabiline dihydrochloride (+/-) $$$$ NSC 785188 CML DOM 04181610412D 25 29 0 0 0 0 0 0 0 0999 V2000 -10.6773 -1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6789 -3.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3807 -4.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3775 -1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0792 -1.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0809 -3.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7826 -4.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4828 -3.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1846 -4.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 -3.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7794 -1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4812 -1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1813 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 0.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7777 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7882 2.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2798 2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8914 1.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9755 -1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 -5.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4844 -4.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9739 0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3758 0.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 12 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 6 0 0 0 9 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 24 1 0 0 0 0 M END > 785188 > C19H19NO4 > 325 > Bulbocapnine $$$$ NSC 785147 CML DOM 04181610412D 41 45 0 0 0 0 0 0 0 0999 V2000 -17.8148 2.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8184 0.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5212 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5139 2.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2167 2.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2203 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9231 -0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6223 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3250 -0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0242 0.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0206 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9159 2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6186 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3178 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3142 4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9122 4.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6114 5.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9197 6.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4111 6.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0245 5.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5103 4.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8075 5.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6259 -0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3287 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9278 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2287 -3.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5259 -2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5223 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2215 -0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 1.2406 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.9170 1.9874 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.5151 1.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8268 -3.2531 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.8304 -4.7531 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.1240 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 -3.2657 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3298 -2.5188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6342 -4.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8195 -0.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1120 2.9314 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 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 21 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 6 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 24 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 16 2 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 20 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 21 22 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 26 37 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 40 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 M CHG 6 31 1 32 -1 34 1 35 -1 37 1 38 -1 M END > 785147 > C19H19NO4 > 325 > N-methyl nandigerine picrate salt $$$$ NSC 785159 CML DOM 04181610412D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.4730 9.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 7.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 10.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 7.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 7.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 11.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 9.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 5.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 7.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 5.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 7.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 12.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 4.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 4.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 7.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 4.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3701 7.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 3.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 5.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3701 5.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 4.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 10.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 1.0246 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 6 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 M END > 785159 > C18H19NO2 > 281 > Lirinidine hydrochloride $$$$ NSC 785171 CML DOM 04181610412D 31 35 0 0 0 0 0 0 0 0999 V2000 -5.9462 12.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 14.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 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 2 0 0 0 0 3 5 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 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 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 25 27 1 0 0 0 0 25 31 2 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 30 31 1 0 0 0 0 M END > 785171 > C26H23NO4 > 413 > 7-Benzoyldehydronuciferine $$$$ NSC 785183 CML DOM 04181610412D 45 50 0 0 0 0 0 0 0 0999 V2000 6.7697 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 15.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 15.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 17.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 16.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 17.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 13.0245 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 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 25 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 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 40 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 15 20 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 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 29 1 0 0 0 0 28 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 42 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 44 1 0 0 0 0 34 35 1 0 0 0 0 34 43 1 0 0 0 0 37 38 1 0 0 0 0 40 41 1 0 0 0 0 43 45 1 0 0 0 0 M END > 785183 > C37H42N2O6 > 610 > Grisebachine (grisabine?) $$$$ NSC 785153 CML DOM 04181610412D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.8239 -4.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 -3.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1229 -2.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 -2.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1229 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4220 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4220 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7210 -2.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7210 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4220 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0201 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0201 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1229 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3191 -2.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0201 1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3191 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6181 -0.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1229 -3.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6181 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3191 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4453 -4.6449 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 M END > 785153 > C19H21NO2 > 295 > Apomorphine dimethyl ether hydrochloride $$$$ NSC 785165 CML DOM 04181610412D 37 41 0 0 0 0 0 0 0 0999 V2000 10.7713 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7713 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0703 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0703 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4722 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0703 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3694 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0703 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3694 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4722 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1732 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3694 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7713 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3694 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6684 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1732 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3694 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6684 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1732 12.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4722 8.2500 0.0000 O 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 37 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 21 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 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 33 35 2 0 0 0 0 M END > 785165 > C32H32N2O2 > 476 > Variabiline monohydrochloride $$$$ NSC 785177 CML DOM 04181610412D 22 24 0 0 0 0 0 0 0 0999 V2000 2.0436 -4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -6.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -4.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2379 -6.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 -4.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -6.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 -8.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 -6.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 -9.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -8.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 -9.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 -10.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -11.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 -10.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5361 -6.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 -3.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -0.7511 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -6.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 3 2 0 0 0 0 2 9 2 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 M END > 785177 > C18H19NO2 > 281 > 1-Hydroxy-2-methoxyaporphine hydrochloride $$$$ NSC 785189 CML DOM 04181610412D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.8076 11.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 10.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 12.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 11.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 10.3430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 11.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 12.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 10.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 9.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 8.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 9.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 7.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5127 8.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 7.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 5.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 5.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4123 5.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 9.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 10.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 12.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1042 14.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 9.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 8.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 1.5476 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 3.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 22 1 0 0 0 0 1 2 2 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 25 1 6 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 785189 > C20H23NO4 > 341 $$$$