656804 -OEChem-09011811173D 65 68 0 1 0 0 0 0 0999 V2000 -0.8788 1.3037 -1.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -1.2414 1.9146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 2.4003 0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 0.4604 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5090 -2.3607 -1.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 -1.3913 -1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6785 -2.3984 0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0702 -0.5079 1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 1.0115 0.2203 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5015 1.7062 -0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7863 1.2156 0.3876 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9426 -0.3233 0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8385 1.7781 -0.6167 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3614 -0.4949 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 3.1902 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -1.1140 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3004 -0.8928 0.6966 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3454 3.2430 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 1.9971 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 1.2515 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 1.4588 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -0.0189 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 1.6288 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -0.8753 2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -2.3459 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4558 -0.4946 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0437 0.4831 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 -2.8255 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -1.9296 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1769 -0.5395 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5325 -0.4194 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4884 -1.5419 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8052 -1.4128 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 1.4714 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 1.3968 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 -0.4270 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -0.6666 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 -1.0304 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 3.7861 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 3.5949 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 -2.1320 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 3.8755 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 3.7142 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 3.0553 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 1.9560 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 0.6447 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 0.9984 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 2.2955 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 1.6446 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 2.0151 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 -1.6611 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 -1.0500 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 0.0790 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 -3.0601 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 1.9460 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 -1.7820 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2351 0.1554 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 -0.4583 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 0.6150 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 -3.8780 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9619 0.5490 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 -0.4251 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0488 -2.5128 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6812 -1.5164 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5340 -2.2982 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 55 1 0 0 0 0 2 16 1 0 0 0 0 2 56 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 29 2 0 0 0 0 6 30 2 0 0 0 0 7 33 1 0 0 0 0 7 65 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 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 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > DB14633 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/APGDTXUMTIZLCJ-CGVGKPPMSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 > APGDTXUMTIZLCJ-CGVGKPPMSA-N > C25H32O8 > 460.523 > 460.20971799 > 7 > 65 > 47.51879827696503 > 1 > 3 > 0 > 1 > 4-{2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoic acid > 2.05 > 1.5389780816666672 > -3.98 > 1 > 4 > -1 > 12.612663095022572 > 3.6580515987926336 > -2.851343747058946 > 138.20000000000002 > 118.53809999999997 > 7 > 1 > 4.83e-02 g/l > solu-delta-cortef > 0 $$$$