24178121 -OEChem-10051721033D 35 38 0 1 0 0 0 0 0999 V2000 0.9218 1.8557 -1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 2.2537 0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 0.8069 0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 -0.8388 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 1.5777 -0.2070 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0721 2.6499 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 2.2708 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 0.3634 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.3638 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 -0.0104 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 0.0345 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -1.0332 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.2683 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -1.2700 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 0.5544 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 -2.3297 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -1.5663 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 -2.5945 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 -2.0546 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9514 -0.2303 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 -1.5349 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 3.6661 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 2.6062 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 2.6174 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 2.7071 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 2.7867 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 0.5250 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -1.7031 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 1.5619 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 -3.1489 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5537 -1.7771 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -3.6062 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 -3.0670 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8869 0.1733 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 -2.1452 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 26 1 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > DB07470 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DOMYOVZXZIZTRD-QGZVFWFLSA-N/SDF?record_type=3d > O[C@@]12CCN(C1=NC1=C(C=CC=C1)C2=O)C1=CC=CC=C1 > InChI=1S/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/t17-/m1/s1 > DOMYOVZXZIZTRD-QGZVFWFLSA-N > C17H14N2O2 > 278.3053 > 278.105527702 > 4 > 35 > -1.119207030736357e-05 > 29.286607494144356 > 1 > 1 > 0 > 1 > (3aS)-3a-hydroxy-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one > 1.82 > 2.366103432 > -3.04 > 0 > 0 > 4 > 0 > 11.535484822490105 > 2.2540439279566766 > 52.9 > 82.20390000000003 > 1 > 1 > 2.57e-01 g/l > biotin > 0 $$$$