9416 -OEChem-01111818083D 69 72 0 1 0 0 0 0 0999 V2000 -2.6006 0.0682 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1373 0.7526 1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -1.2945 1.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 -1.1528 0.1424 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1423 -0.0230 -0.2570 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2333 -0.9545 -0.4292 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8074 0.3954 0.1058 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2782 0.6751 -0.3915 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3886 1.2885 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 1.5776 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 -0.5525 0.4017 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0541 -2.4231 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -2.1120 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -2.0633 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 -0.5666 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 0.1436 -1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.8930 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 1.8840 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 1.0087 -1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3536 2.0297 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -0.5306 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 0.7530 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 -0.3991 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 0.3854 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3002 -0.0069 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 0.7913 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8002 0.3576 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9482 1.1330 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2920 0.7283 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 -1.1518 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 -0.9252 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 0.2813 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 1.2365 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 2.1275 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 2.4663 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 1.8477 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -0.3950 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -2.6874 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -3.2803 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -2.2195 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -3.0568 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 -2.3318 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -2.6353 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 0.3616 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 0.9726 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 -0.7505 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2027 -2.7284 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 -1.9292 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 1.7717 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3819 2.8208 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 0.2558 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 1.9757 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3564 1.0652 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 2.2807 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6816 2.8336 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9523 -1.4324 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 1.4492 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9263 0.2158 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2995 0.1441 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -1.0788 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4405 0.6461 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2939 1.8613 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8106 0.5188 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9438 -0.7167 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8017 2.2090 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9565 0.9541 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3277 0.9267 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0986 1.2941 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4842 -0.3375 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 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 6 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > DB13944 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VOCBWIIFXDYGNZ-IXKNJLPQSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 > VOCBWIIFXDYGNZ-IXKNJLPQSA-N > C26H40O3 > 400.594 > 400.297745146 > 2 > 69 > 49.18345966178077 > 1 > 0 > 0 > 0 > (1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl heptanoate > 5.11 > 6.2853592150000015 > -5.94 > 1 > 4 > 0 > 18.523795671295066 > -4.814862904769633 > 43.370000000000005 > 116.61219999999996 > 7 > 0 > 4.63e-04 g/l > everone > 0 $$$$