13605512 -OEChem-10261720073D 68 72 0 1 0 0 0 0 0999 V2000 2.0542 4.1822 0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -6.2546 -0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 0.7195 -3.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 1.4796 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 1.8517 0.5639 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8908 0.6503 1.2761 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9025 -0.4766 1.5932 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4525 2.8363 0.5023 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6902 1.3504 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 1.2944 2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 2.6641 1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 0.1097 -0.6855 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2366 -0.9783 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -1.5890 2.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 2.5086 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 -2.3077 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -2.8471 2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 0.4768 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -3.3223 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 2.4991 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -2.9104 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -4.6111 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -4.0454 -1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 0.8429 -1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 0.4409 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -5.0751 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 2.2250 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8035 1.1766 -1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 0.7744 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 1.1422 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2013 1.8932 -2.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 2.4333 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6144 0.8667 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 0.2138 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -0.1024 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 1.0376 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 2.1709 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 0.6853 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 1.4347 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 3.4576 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 2.7069 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 -0.3245 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -1.2494 3.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -1.8202 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 3.1534 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 1.8047 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 3.1504 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -2.6424 2.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 -3.6096 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 4.7562 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 -3.2984 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -2.1894 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 -5.3490 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -3.6736 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 -4.5321 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 0.8722 -2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 0.1198 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 1.4472 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 0.7394 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 1.7010 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 2.7046 -3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 0.9208 -3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7298 3.2879 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3235 2.8386 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6323 1.9574 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4066 -0.2053 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6795 0.9611 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4514 1.3493 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 50 1 0 0 0 0 2 26 2 0 0 0 0 3 31 1 0 0 0 0 3 62 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 14 17 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 19 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 20 27 3 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 28 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 57 1 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > DBMET01704 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ULLTWLWXPJPTQG-GCNJZUOMSA-N/SDF?record_type=3d > [H]O[C@@]1(C#CC([H])([H])O)C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C(=C4C(=C([H])C(=O)C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@@]([H])(C3=C([H])C([H])=C(C([H])=C3[H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]12C([H])([H])[H] > InChI=1S/C29H35NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/t24-,25+,26-,28-,29-/m0/s1 > ULLTWLWXPJPTQG-GCNJZUOMSA-N > C29H35NO3 > 445.603 > 445.261693991 > 4 > 68 > 51.5909261164012 > 1 > 2 > 0 > 0 > (1S,3aS,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-1-(3-hydroxyprop-1-yn-1-yl)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 4.19 > 3.8525164956666664 > -4.92 > 0 > 5 > 0 > 14.357044664307626 > 12.792016124019721 > 4.889631029176965 > 60.77 > 134.35559999999998 > 4 > 1 > 5.37e-03 g/l > (1S,3aS,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-1-(3-hydroxyprop-1-yn-1-yl)-11a-methyl-2H,3H,3aH,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one > 0 $$$$