231084 -OEChem-12102016023D 66 69 0 1 0 0 0 0 0999 V2000 -3.1355 0.0993 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6479 0.6308 1.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 -1.2985 1.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2838 -1.1623 0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6850 -0.0094 -0.1523 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6736 -0.9566 -0.4365 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2794 0.3673 0.1278 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7360 0.6509 -0.4073 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1209 1.2744 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.5666 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 -0.5503 0.5290 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5128 -2.4115 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -2.1363 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -2.0490 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -0.6071 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 0.2149 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 -1.9111 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 1.8242 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 1.0389 -1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8476 1.9590 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 -0.6028 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5261 0.6615 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 -0.3748 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4703 0.4301 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8164 -0.0681 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0236 0.6776 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0599 0.5997 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9997 2.1428 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -1.2024 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 -0.8868 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 0.2127 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 1.1825 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 2.1290 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 1.8755 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 2.4318 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -0.4331 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 -3.2931 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -2.6382 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 -3.0621 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 -2.2839 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 -2.2803 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 -2.6490 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 -0.6576 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 1.0575 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 0.4433 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 -1.9070 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -2.7638 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 1.6756 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 2.7770 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 0.3136 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 2.0176 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 1.0990 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 2.7348 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1357 2.2441 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4171 -1.5156 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 1.4738 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 0.3399 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8367 0.0136 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9187 -1.1377 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9350 0.2113 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9840 -0.4385 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2556 1.1765 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0069 1.0031 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9228 2.2238 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1699 2.6996 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9262 2.6432 0.1350 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 29 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 30 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 31 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 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 M END > DB16002 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PPYHLSBUTAPNGT-BKWLFHPQSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](OC(=O)CCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1 > PPYHLSBUTAPNGT-BKWLFHPQSA-N > C25H38O3 > 386.576 > 386.282095084 > 2 > 66 > -1.4711649792524562e-12 > 46.60842130704333 > 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 4-methylpentanoate > 4.36 > 5.683240981333334 > -5.61 > 0 > 0 > 4 > 0 > 18.523795671295066 > -4.81486352883982 > 43.370000000000005 > 111.95879999999998 > 5 > 0 > 9.55e-04 g/l > L-arginine; L-aspartic acid > 0 $$$$