5289324 -OEChem-10051721223D 68 71 0 1 0 0 0 0 0999 V2000 -4.1661 1.0271 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5493 -1.1297 -0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 -0.3518 1.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5553 -1.6693 -0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5236 -0.3813 -1.7125 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -0.0474 0.2931 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4322 1.0822 -0.2505 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8454 0.8517 0.2967 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4371 -0.5136 -0.1172 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0087 0.1437 -0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4459 1.5683 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0800 -1.4605 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 -1.6118 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 2.4733 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8327 -0.3867 0.5324 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9493 1.8403 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 2.6770 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 -0.8924 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 1.0755 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9272 1.8424 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 -0.7068 -1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 -0.0410 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 -0.6286 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 0.7934 0.6495 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8512 -1.3668 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9802 -2.6547 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1009 0.1855 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2473 0.0251 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3847 -0.8282 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5269 -0.9148 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 0.0596 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.0379 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 0.8750 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 1.6116 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -1.7113 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -2.2128 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 -1.5760 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -2.6050 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 2.6202 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 3.2501 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7557 -0.5060 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 2.7656 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9158 2.1112 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 3.6525 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 2.7194 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -1.9068 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -0.8861 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7241 1.4972 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9585 1.1925 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 1.8862 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 2.8336 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -0.6180 -2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9437 -1.7053 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 0.0201 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1162 0.1726 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 -1.0721 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 0.6094 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 -1.3661 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -0.8276 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 0.9222 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1977 -2.4401 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -3.2380 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -3.2420 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6229 1.0263 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8506 -0.4281 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7635 -0.3940 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0257 -1.8425 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2872 -1.7266 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 25 2 0 0 0 0 3 27 2 0 0 0 0 4 30 1 0 0 0 0 4 68 1 0 0 0 0 5 30 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 M END > DB08510 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UVTGFMKBPVLATL-DSOJQRAMSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCC(O)=O)C(C)=O > InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1 > UVTGFMKBPVLATL-DSOJQRAMSA-N > C25H38O5 > 418.5662 > 418.271924326 > 4 > 68 > -0.9987111779009354 > 48.08390307284533 > 1 > 1 > 0 > 1 > 4-{[(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-oxobutanoic acid > 4.37 > 4.252926091333333 > -5.38 > 1 > -1 > 4 > -1 > 19.403041090768617 > 4.110753063667055 > -6.87412379601942 > 80.67 > 112.95149999999997 > 6 > 1 > 1.75e-03 g/l > tetrahydrofolic acid > 0 $$$$