9934186 -OEChem-06271918583D 65 68 0 1 0 0 0 0 0999 V2000 2.6127 -0.0821 -1.8970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 -0.0124 -1.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -2.1703 1.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 -1.5043 0.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5889 -0.4864 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5330 -0.0093 -1.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0424 0.2762 -1.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -0.2455 0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2258 1.0020 -0.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6443 0.8905 0.5337 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4032 -0.3589 -0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9854 0.2140 -0.4308 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6733 2.1504 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -1.4613 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 1.7507 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5190 -1.6522 0.0353 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8701 -0.4702 0.5548 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4375 2.2000 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -0.5130 1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 2.0919 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 0.8815 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -0.5930 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 2.2269 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -0.7753 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 -1.6069 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 1.0194 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 -0.2223 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8256 -1.4705 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4567 -0.1437 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8303 -0.1903 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8921 -0.5296 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2891 -0.2061 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 1.1264 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 0.7505 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 2.2451 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 3.1113 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 -1.3518 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -2.3699 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 2.2749 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -2.4412 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 3.0165 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 2.4930 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 0.1413 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -1.5502 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -0.3613 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 2.0343 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 3.0165 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 2.2583 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2492 1.6114 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 3.2542 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 -1.8235 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 -0.5919 2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.1603 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -0.9682 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2437 -2.6102 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 -3.0029 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 1.9888 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 -0.8623 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 0.8137 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3383 -2.3245 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8252 -1.5990 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6917 0.0432 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5212 -0.7692 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0345 -0.4608 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3867 0.8597 -0.1154 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 54 1 0 0 0 0 3 16 1 0 0 0 0 3 56 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 30 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 55 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 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 > DBMET02590 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OPNPEZLXXKGRTA-XGQKBEPLSA-N/SDF?record_type=3d > [H][C@@]12C[C@H](C)[C@](O)(C(=O)COC(=O)CC)[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(30)32-13-20(29)25(31)14(2)10-18-17-7-6-15-11-16(27)8-9-22(15,3)24(17,26)19(28)12-23(18,25)4/h8-9,11,14,17-19,28,31H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 > OPNPEZLXXKGRTA-XGQKBEPLSA-N > C25H33ClO6 > 464.98 > 464.1965665 > 5 > 65 > 48.6284119333737 > 1 > 2 > 0 > 1 > 2-[(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl propanoate > 2.65 > 3.286731019000001 > -4.83 > 0 > 4 > 0 > 13.880749144991022 > 12.453708242440939 > -3.297884039304843 > 100.9 > 121.01439999999997 > 5 > 1 > 6.88e-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 $$$$