229295 -OEChem-09051813013D 68 71 0 1 0 0 0 0 0999 V2000 2.2970 0.1051 0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9126 1.1027 -1.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 -1.1294 -1.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 0.0117 0.4121 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1536 -1.0837 -0.0366 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5159 -0.9679 0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1357 0.4313 0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1212 -0.4390 -0.3532 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7544 1.3825 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.3765 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 1.5861 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 0.5632 1.0289 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0993 -1.9819 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -2.1122 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 0.0056 1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8595 -1.9427 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3868 -0.5722 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2182 1.9181 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -0.0803 -1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9034 2.0846 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4902 -0.4037 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8709 0.9481 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 -0.3282 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 0.2114 -2.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 0.3651 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 0.0135 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1445 0.7175 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5012 0.3248 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6487 1.0041 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9970 0.6423 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -0.9716 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 -1.0396 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 0.4639 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 1.4850 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 2.1919 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -3.1584 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 -2.7683 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 1.7248 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 2.5257 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3382 0.4205 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -2.5079 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 -2.3182 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -3.0758 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 -2.1522 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 -0.9307 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 0.8137 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 0.1537 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 -2.7325 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 -2.0625 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 2.7555 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9858 1.9801 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 3.0255 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 2.1073 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0897 -1.2398 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 0.4703 -3.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 1.4466 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 0.0778 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 -1.0729 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0200 0.2829 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0117 1.8038 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1149 0.4539 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6246 -0.7639 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5349 0.6039 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6334 0.7074 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5220 2.0926 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1693 -0.4378 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8030 1.1380 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0565 0.9570 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 3 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 23 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > DB14678 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/APTGJECXMIKIET-WOSSHHRXSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](OC(=O)CCCCCC)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] > InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1 > APTGJECXMIKIET-WOSSHHRXSA-N > C27H38O3 > 410.598 > 410.282095084 > 2 > 68 > 49.661841359169685 > 1 > 0 > 0 > 0 > (1R,3aS,3bR,9aR,9bS,11aS)-1-ethynyl-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl heptanoate > 5.43 > 6.137163854666666 > -5.44 > 1 > 4 > 0 > 18.25105536648281 > -4.726233695627061 > 43.370000000000005 > 119.60689999999998 > 7 > 0 > 1.48e-03 g/l > sovel > 0 $$$$