163331 -OEChem-02242116483D 69 72 0 1 0 0 0 0 0999 V2000 7.4147 -1.9760 0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 1.3732 -0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 0.3170 1.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -0.3256 0.1761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5278 0.7292 -0.2844 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8924 0.3664 0.3061 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3626 -1.0321 -0.1356 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0513 -0.0262 -0.4378 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9608 -1.7906 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3982 -2.0504 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 1.2683 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 2.1342 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 1.4687 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -0.8436 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7601 -0.9903 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 0.4374 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 2.4063 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 -1.2356 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 -0.4271 -1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 1.8702 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 -0.4556 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 1.0366 0.2909 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0041 0.7197 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2290 0.6018 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4225 -0.0356 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6499 -0.1546 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8178 -0.8210 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0343 -0.9664 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2079 -1.5983 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 -0.1987 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 0.7285 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 0.3594 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -2.4757 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -2.0712 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6984 -3.0714 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4260 -2.0046 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0198 2.2303 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2161 1.4726 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 2.8792 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 2.2903 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 -1.9153 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 -0.7125 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 0.6554 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1715 0.5871 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 3.4478 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 -2.2561 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 -0.5642 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -1.0839 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -1.5109 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 -0.1338 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 0.0424 -2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 2.9321 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 1.7675 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -0.7314 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 -1.0591 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 1.2898 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5034 1.6083 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9575 -0.0009 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6782 0.5580 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1382 -1.0312 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3898 -0.7407 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9494 0.8425 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0870 -0.2247 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5110 -1.8101 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3356 0.0172 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7759 -1.5832 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5126 -0.9869 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 -1.6937 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9501 -2.5973 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 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 30 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 14 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 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 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 21 55 1 0 0 0 0 22 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 > DB16625 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HHENOUDBWKNPAB-BNCSLUSBSA-N/SDF?record_type=3d > [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(=O)CCCCCC > InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-19-13-15-25(2)18(17-19)9-10-20-21-11-12-23(27)26(21,3)16-14-22(20)25/h9,19-22H,4-8,10-17H2,1-3H3/t19-,20-,21-,22-,25-,26-/m0/s1 > HHENOUDBWKNPAB-BNCSLUSBSA-N > C26H40O3 > 400.603 > 400.297745148 > 2 > 69 > 0.0 > 48.28489508213265 > 1 > 0 > 0 > 0 > (3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl heptanoate > 6.281640972666668 > 1 > 0 > 4 > 0 > -6.905923536754653 > 43.370000000000005 > 116.84129999999996 > 7 > 0 > N-demethyldiltiazem > 0 $$$$