200120 -OEChem-09241918113D 60 63 0 1 0 0 0 0 0999 V2000 -3.1155 -0.3943 -1.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 0.1263 1.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 -0.9242 -1.8645 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 0.5652 -1.4548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.2408 0.7704 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8096 0.8542 0.0958 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6438 0.8667 0.5865 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2971 -0.5186 0.2718 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0448 0.0838 0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0494 -1.5995 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 2.1174 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 -1.6854 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 -0.5707 0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1074 1.6272 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 2.0108 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 2.0002 0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7460 -0.0987 2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 0.6379 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 -0.5497 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 -0.5252 2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 -1.8888 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 3.2256 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 0.4979 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -2.0535 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 -2.0173 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8243 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2565 -0.0790 -1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1908 -0.6432 -3.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 0.6532 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 1.0385 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 -0.6309 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 -1.7774 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 -2.4239 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 2.8654 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 2.5832 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -1.7248 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 -2.6443 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 2.0348 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 2.0680 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 2.9709 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 1.9409 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 2.1341 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 -0.1068 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 0.8282 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -0.9248 2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 -0.4420 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 0.3203 2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 -1.4328 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -2.8069 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 3.2762 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 3.2162 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 4.1487 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 1.3439 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 -2.4967 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7016 -2.4146 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 -2.3825 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -2.9912 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 -1.7318 -3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 -0.2137 -3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 -0.3873 -3.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 19 2 0 0 0 0 3 26 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > DBMET02813 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GRLKBPPYPIEWDD-PEINSRQWSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C > InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h6,9,13-14,18-20H,7-8,10-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 > GRLKBPPYPIEWDD-PEINSRQWSA-N > C24H32O4 > 384.516 > 384.23005951 > 3 > 60 > 43.12410144345981 > 1 > 0 > 0 > 1 > (1R,3aS,3bR,5S,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate > 3.49 > 4.127147274000001 > -5.28 > 0 > 4 > 0 > 18.454020175583697 > 17.712015874624623 > -5.090420317331378 > 60.440000000000005 > 108.89869999999998 > 3 > 1 > 2.04e-03 g/l > (1R,3aS,3bR,5R,9aR,9bS,11aS)-1-acetyl-5-hydroxy-5,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl acetate > 0 $$$$