155202 -OEChem-12102015343D 71 74 0 1 0 0 0 0 0999 V2000 -0.7707 1.4403 -1.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -1.2626 1.8998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 2.5548 0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 0.6932 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4772 -2.5379 -1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -1.1150 -1.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 1.0676 0.2522 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6284 1.7240 -0.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8964 1.1738 0.4130 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9948 -0.3647 0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7085 1.8881 -0.5665 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4083 -0.4372 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 3.2184 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -1.1141 0.4928 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3325 -0.9944 0.6774 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1615 3.3333 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 1.9192 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 1.2890 1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 1.3227 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -0.1529 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 1.7818 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 -1.0083 2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 -2.4450 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 -0.6526 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 0.6774 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -2.9483 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5494 -2.0842 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 -0.2666 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -0.1356 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4616 -1.2253 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8130 -1.0717 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7734 -2.1940 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1016 -2.0730 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 1.5049 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 1.3374 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 -0.4507 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 -0.5893 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 -0.9475 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 3.5985 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 3.8045 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -2.1267 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 3.9713 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 3.8264 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 1.8975 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 2.9747 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 0.7076 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 2.3368 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 0.9931 2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 1.8562 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5076 1.4862 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 -0.0509 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 -1.2271 2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 -1.7795 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -3.1372 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 2.1103 -2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -1.7769 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2984 -0.0248 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 0.8322 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 -0.2862 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4731 -3.9978 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2932 -0.1822 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8797 0.8483 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6115 -1.2024 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0345 -2.2086 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2533 -0.1004 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6608 -1.0821 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3253 -3.1671 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9518 -2.1686 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5921 -1.1226 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9601 -2.1299 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7732 -2.8842 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 55 1 0 0 0 0 2 14 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 21 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 16 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 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 26 2 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 57 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 60 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > DB15999 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DNSAKUGJOSFARZ-FOMYWIRZSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COC(=O)CCCCC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C27H38O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h10,12,14,19-21,24,29,32H,4-9,11,13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1 > DNSAKUGJOSFARZ-FOMYWIRZSA-N > C27H38O6 > 458.595 > 458.266838944 > 5 > 71 > -2.4536509172803608e-06 > 51.730059494031366 > 1 > 2 > 0 > 0 > 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-oxoethyl hexanoate > 3.91 > 3.748357176666668 > -4.85 > 1 > 0 > 4 > 0 > 14.870023949608203 > 12.612662901668992 > -2.851343747058946 > 100.90000000000002 > 126.07469999999996 > 8 > 1 > 6.50e-03 g/l > L-arginine; L-aspartic acid > 0 $$$$