62965 -OEChem-06271918563D 65 68 0 1 0 0 0 0 0999 V2000 1.8077 -1.7299 0.3955 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 -1.0463 0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 1.9809 1.8234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 1.5059 -0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 0.9900 2.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 -1.0859 -0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 -1.9774 0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 0.8229 0.1056 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3033 0.1995 -1.0537 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1846 0.5890 -1.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8621 0.1292 0.3245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5386 0.2888 -0.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1404 0.5486 -2.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 0.3162 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 0.2818 -1.8097 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0136 0.5955 1.5603 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4034 0.5491 0.3435 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9327 0.0615 -2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 2.3779 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 0.4155 -2.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0623 0.0101 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 0.9778 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5609 1.2602 -2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 2.0800 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 0.0258 1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 -0.8013 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 0.9842 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1676 -0.7807 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 -1.6130 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 -1.2439 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 -3.0082 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2952 -3.7039 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -0.8961 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 1.6799 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 1.5912 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -0.0821 -3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 -0.7626 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 0.7912 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8391 -0.7210 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 0.0751 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 0.4933 -3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -1.0248 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 2.7836 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 2.7873 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 2.8137 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 1.4948 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 -0.0648 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 0.9451 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 2.2895 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 1.2824 -3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 2.5235 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 2.3147 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 2.6202 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 0.3479 2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 2.1986 2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 -1.1715 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 1.8827 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 0.1004 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6225 -1.1092 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -3.5894 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -2.9388 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3398 0.1483 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4757 -3.7931 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2940 -4.7095 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 -3.1454 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 62 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 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 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > DB14221 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OHYGPBKGZGRQKT-XGQKBEPLSA-N/SDF?record_type=3d > [H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C25H33ClO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 > OHYGPBKGZGRQKT-XGQKBEPLSA-N > C25H33ClO6 > 464.98 > 464.1965665 > 5 > 65 > 48.357284714059176 > 1 > 2 > 0 > 1 > (1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-10-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate > 2.50 > 3.286731019000001 > -4.77 > 0 > 4 > 0 > 14.123972494079855 > 13.518679626527199 > -3.2979028044747767 > 100.9 > 121.01439999999997 > 5 > 1 > 7.87e-03 g/l > (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-yl]oxy}oxane-2-carboxylic acid > 0 $$$$