155353086 -OEChem-09212316053D 98102 0 1 0 0 0 0 0999 V2000 1.7083 -1.7734 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2640 -3.2166 -1.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0148 -2.1637 0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 2.1813 -0.4062 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2104 -0.2046 -0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3017 -0.9826 -1.1428 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 -0.2173 0.5988 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7995 0.3188 0.9761 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2121 0.9024 0.3108 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2652 1.1916 -0.2113 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8323 1.7774 0.0900 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4641 0.0307 0.0445 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1083 0.5758 0.4239 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7093 1.6905 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 2.2567 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -0.8005 1.3528 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9185 -1.1239 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 -1.0586 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 -0.2521 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 2.4895 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 0.9965 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.8684 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8041 0.7516 0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8910 2.8065 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 2.8976 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 1.7177 -0.6238 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9980 -0.1995 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9770 1.4843 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0787 -1.3208 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 1.0712 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8407 1.5691 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2379 -2.2547 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8451 0.4170 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2719 0.9087 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3061 -4.1895 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5723 0.2460 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5591 -0.8894 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6585 -1.7647 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5794 -2.8023 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1860 -2.0037 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3617 -2.9312 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -0.8102 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 0.9484 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 0.5128 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3199 -0.4863 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -0.0930 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 1.0480 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3657 2.5321 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 3.0667 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 2.7160 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 -1.3204 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -2.1503 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 -0.7624 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 -0.8168 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7109 -2.0366 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 0.3487 2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 -1.0904 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 1.8260 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 3.3904 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 0.0914 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 1.6276 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 1.3725 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 2.3281 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1031 2.6972 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8774 1.4915 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 2.4016 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 3.1603 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 3.6968 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 3.7080 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 3.3153 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 1.0159 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 -2.4786 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9283 0.3843 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9817 -0.6225 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4104 2.4170 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0234 1.7703 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6653 0.8781 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 2.8702 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1719 -1.9286 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2333 -0.8947 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2036 0.3222 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.5765 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9263 2.0587 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0863 2.3215 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7735 -0.0574 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5891 -0.3472 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5245 1.6700 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3281 1.3782 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2148 -4.8942 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2855 -3.7048 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2001 -4.7393 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1532 -0.6322 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6506 0.7198 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8605 1.0046 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0439 -1.6555 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6875 -3.5093 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7716 -2.0602 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0860 -3.7323 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 72 1 0 0 0 0 2 32 1 0 0 0 0 2 35 1 0 0 0 0 3 32 2 0 0 0 0 4 26 1 0 0 0 0 4 30 1 0 0 0 0 4 78 1 0 0 0 0 5 34 1 0 0 0 0 5 36 1 0 0 0 0 5 92 1 0 0 0 0 6 37 1 0 0 0 0 6 40 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 42 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 43 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 12 45 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 25 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 26 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 27 29 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 32 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 30 31 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 33 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 33 34 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 36 37 1 0 0 0 0 36 93 1 0 0 0 0 36 94 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 95 1 0 0 0 0 39 41 2 0 0 0 0 39 96 1 0 0 0 0 40 41 1 0 0 0 0 40 97 1 0 0 0 0 41 98 1 0 0 0 0 M END > DB18390 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RVANDQULNPITCN-PTSOVGQSSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NCCCCNCC1=CC=CC=N1)[C@H](C)CCC(=O)OC > InChI=1S/C35H57N3O3/c1-24(10-13-32(40)41-4)28-11-12-29-33-30(15-17-35(28,29)3)34(2)16-14-26(21-25(34)22-31(33)39)37-20-8-7-18-36-23-27-9-5-6-19-38-27/h5-6,9,19,24-26,28-31,33,36-37,39H,7-8,10-18,20-23H2,1-4H3/t24-,25+,26+,28-,29-,30-,31-,33-,34+,35+/m1/s1 > RVANDQULNPITCN-PTSOVGQSSA-N > C35H57N3O3 > 567.859 > 567.439992707 > 5 > 98 > 3.197036130305684 > 70.63253508085685 > 0 > 3 > 0 > 0 > methyl (4R)-4-[(1R,3aS,3bR,4R,5aR,7S,9aS,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-7-[(4-{[(pyridin-2-yl)methyl]amino}butyl)amino]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 4.986089752333332 > 1 > 2 > 5 > 2 > 11.54558282541737 > 83.48 > 164.64290000000003 > 13 > 0 > methyl (4R)-4-[(1R,3aS,3bR,4R,5aR,7S,9aS,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-7-({4-[(pyridin-2-ylmethyl)amino]butyl}amino)-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$