101913095 -OEChem-10241917303D 57 60 0 1 0 0 0 0 0999 V2000 -3.1541 0.3065 -1.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 -1.9423 1.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 0.5354 -0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 3.0199 0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0141 -2.0078 -0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8677 -0.8837 -1.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 0.0188 0.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0170 1.1110 -0.1226 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3698 0.9490 0.5169 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9676 -0.4329 0.0774 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2889 0.5217 -0.4592 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4559 -1.3385 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 2.4109 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 -1.6092 0.3523 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2526 2.0561 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -0.6355 0.5957 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2910 2.1079 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -0.0036 1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 -0.0932 -0.0349 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7198 1.9262 0.6103 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2665 0.5885 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -0.7508 2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -1.9267 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 -1.5863 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 0.4906 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1059 -2.0202 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -0.8118 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 1.0366 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 0.9788 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.3861 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -1.3764 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -2.1607 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 3.2160 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 2.7549 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -2.5044 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 2.3650 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5782 2.6103 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 3.0578 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 2.2166 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 0.8849 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 -0.0493 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 -0.8736 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8470 0.0874 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 1.9716 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 0.0188 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 -0.6562 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -1.7213 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 0.7902 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 -2.8564 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 -2.7221 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -1.8420 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1695 -2.1579 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9276 1.3596 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6578 0.1869 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -2.9784 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 3.8372 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0084 -2.9644 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 48 1 0 0 0 0 2 14 1 0 0 0 0 2 50 1 0 0 0 0 3 19 1 0 0 0 0 3 54 1 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 24 1 0 0 0 0 5 57 1 0 0 0 0 6 27 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 28 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 M END > DBMET02852 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QKRMHDGBPFZEAB-CWDXWIRYSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C > InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-18,22,24-27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,17-,18+,19-,20-,21-/m0/s1 > QKRMHDGBPFZEAB-CWDXWIRYSA-N > C21H30O6 > 378.465 > 378.204238686 > 6 > 57 > 40.57130634927586 > 1 > 5 > 0 > 0 > (1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-[(1S)-1,2-dihydroxyethyl]-1,5,10-trihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 0.37 > -0.5729973170000007 > -2.31 > 0 > 4 > 0 > 14.060292182090937 > 12.977279738383698 > -2.8511807072260016 > 118.22000000000001 > 100.77549999999997 > 2 > 1 > 1.86e+00 g/l > (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one > 0 $$$$