11750009 -OEChem-08292011063D 63 66 0 1 0 0 0 0 0999 V2000 -2.7577 -0.8567 0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5078 1.5524 -0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 2.0036 1.7791 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8900 -1.4544 1.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 -1.2067 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 0.8487 -0.2531 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3380 -0.2000 -1.0530 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1507 0.1482 -1.1713 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7632 0.2510 0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5689 0.2547 -0.4098 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5712 0.8812 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 0.5686 0.2443 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1517 -0.3741 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 1.1939 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6183 -0.2299 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 -0.9039 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 2.2736 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 -0.3897 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 -0.5684 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 0.3776 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 2.0163 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 1.2127 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 0.2841 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 -1.0436 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8748 -0.8103 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 1.7297 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 -1.5039 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9988 -2.6494 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3148 -3.4053 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -1.1647 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 1.1068 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -0.7532 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -0.0825 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 1.6358 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 -1.3498 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 0.3940 -3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 2.2376 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 1.1130 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 0.4791 -2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -1.2000 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -0.9589 -3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -1.8976 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 2.6427 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 2.3201 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 3.0034 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.3558 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -1.3591 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 -0.5445 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 1.1977 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 2.7491 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6698 2.1879 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 2.2544 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6802 0.0489 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8572 1.2250 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 -1.7239 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 2.6575 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 1.0006 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -3.3337 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -2.2446 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 1.1582 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4837 -3.8271 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3142 -4.2261 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1573 -2.7450 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 27 1 0 0 0 0 2 22 2 0 0 0 0 3 26 1 0 0 0 0 3 60 1 0 0 0 0 4 25 2 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > DB12499 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GPNHMOZDMYNCPO-PDUMRIMRSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(=O)CC)(C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1 > GPNHMOZDMYNCPO-PDUMRIMRSA-N > C24H34O5 > 402.531 > 402.240624195 > 4 > 63 > -1.643193516374072e-07 > 44.85788960209062 > 1 > 1 > 0 > 1 > (1R,3aS,3bR,9aR,9bS,11aS)-1-(2-hydroxyacetyl)-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 propanoate > 4.10 > 3.725592489000002 > -4.73 > 0 > 0 > 4 > 0 > 18.523638182104726 > 13.78419179612777 > -3.330588398066309 > 80.67 > 109.58589999999998 > 5 > 1 > 7.53e-03 g/l > unii-71TH42O2CQ > 0 $$$$