121230995 -OEChem-04081916213D 63 68 0 1 0 0 0 0 0999 V2000 -4.7167 0.7377 2.7787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 2.3600 0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.2218 -0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 2.1511 0.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 -3.3764 0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 -0.4274 -0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 -3.2072 -0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 1.0905 0.2980 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4116 0.9090 -0.9711 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6941 1.8633 0.2884 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1909 1.8643 -1.0115 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4400 1.2357 1.5775 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0482 1.1225 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 0.5770 0.2874 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0272 1.1974 -0.1891 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7640 1.5416 -2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 1.7006 -1.6318 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3014 1.1043 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 3.3432 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -0.3867 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 0.1219 -2.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 1.7620 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 -0.0826 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 1.5320 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 0.9628 -2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 -1.6528 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 -1.3393 1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 1.0620 2.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 -2.2174 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 -0.9133 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 -2.3762 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 -3.0999 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -4.4629 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 -4.4750 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -0.1253 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 2.8814 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 0.8881 2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 0.0490 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 1.4866 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5914 2.2118 -3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 0.5164 -2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 2.7652 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 2.1305 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 0.9942 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 3.9256 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 3.8469 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 3.4304 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 0.6078 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 -0.7227 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4408 2.3699 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7194 1.4134 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 2.4400 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 0.5286 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 -0.0975 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 1.3959 -3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 1.0837 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 -2.3138 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 -1.7377 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 1.8433 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 0.1386 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 -2.7023 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -5.3281 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 -5.2612 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 3 30 1 0 0 0 0 4 24 2 0 0 0 0 5 29 2 0 0 0 0 6 30 2 0 0 0 0 7 31 1 0 0 0 0 7 34 1 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 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > DBMET02362 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PGAGVJAYRDPYKY-HXTAIUBQSA-N/SDF?record_type=3d > [H]C12CCC3=CC(=O)C=C[C@]3(C)[C@@]11O[C@H]1C[C@@]1(C)C2C[C@@H](C)[C@]1(OC(=O)C1=CC=CO1)C(=O)CCl > InChI=1S/C27H29ClO6/c1-15-11-19-18-7-6-16-12-17(29)8-9-24(16,2)27(18)22(33-27)13-25(19,3)26(15,21(30)14-28)34-23(31)20-5-4-10-32-20/h4-5,8-10,12,15,18-19,22H,6-7,11,13-14H2,1-3H3/t15-,18?,19?,22+,24+,25+,26+,27-/m1/s1 > PGAGVJAYRDPYKY-HXTAIUBQSA-N > C27H29ClO6 > 484.97 > 484.1652664 > 4 > 63 > 49.06894223670463 > 1 > 0 > 0 > 0 > (1S,2S,13R,14R,15S,17S)-14-(2-chloroacetyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-3,6-dien-14-yl furan-2-carboxylate > 4.07 > 4.862319826666667 > -4.68 > 0 > 6 > 0 > 17.99933152388078 > 15.128792871132468 > -3.0659227842904455 > 86.11 > 125.93879999999997 > 5 > 1 > 1.02e-02 g/l > (1R,2R,3aS,3bS,5R,9aS,9bR,10S,11aS)-9b-chloro-1-(2-chloroacetyl)-5,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate > 0 $$$$