155143 -OEChem-12102015593D 78 81 0 1 0 0 0 0 0999 V2000 -1.3054 -0.0490 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4428 -0.7870 -1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 1.3758 -1.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 1.1461 -0.1188 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1512 0.0115 0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5330 0.9119 0.4629 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1015 -0.4220 -0.1163 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5628 -0.7352 0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6776 -1.2815 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -1.6026 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 0.5787 -0.4305 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3709 2.4096 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 2.0742 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 2.0763 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4453 0.5063 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -0.2119 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 1.8205 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1272 -1.9179 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 -1.1271 1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6345 -2.0823 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 0.4791 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 -0.7973 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 0.4483 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -0.2928 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9705 0.2974 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 -0.4698 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4884 0.1018 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6930 -0.6447 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0085 -0.0500 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2497 -0.7406 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5643 -0.1303 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7636 -0.8955 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 1.1864 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 0.8411 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 -0.2664 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.1873 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.1239 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -2.4735 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 -1.9132 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 0.4627 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 -5.0408 1.3527 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9942 0.2718 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1651 -0.4231 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 -1.5277 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5048 0.0355 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5568 1.1651 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6388 -1.7048 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6678 -0.5926 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0357 -0.1130 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0454 1.0162 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2151 -0.6934 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2201 -1.8033 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6275 0.9168 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5942 -0.1405 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7781 -0.8820 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6935 -0.4425 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7449 -1.9387 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 M END > DB16001 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LBERVHLCXUMDOT-MPZZESAYSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](OC(=O)CCCCCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1 > LBERVHLCXUMDOT-MPZZESAYSA-N > C29H46O3 > 442.684 > 442.344695341 > 2 > 78 > -1.4711649792524562e-12 > 54.856420306897384 > 1 > 0 > 0 > 0 > (1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl decanoate > 6.30 > 7.619065210000002 > -6.59 > 1 > 0 > 4 > 0 > 18.523795671295066 > -4.814862904769895 > 43.370000000000005 > 130.4152 > 10 > 0 > 1.14e-04 g/l > L-arginine; L-aspartic acid > 0 $$$$