34312 -OEChem-04111811133D 31 33 0 0 0 0 0 0 0999 V2000 1.0960 -3.0625 -1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 3.0768 -1.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 1.0360 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 2.7977 -1.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 -0.9569 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 0.2999 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -1.5179 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 0.4482 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -0.9074 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -1.9159 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 -1.6674 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 0.8401 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 1.2781 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -1.3751 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 2.3547 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 -1.1265 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 0.1274 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 0.7998 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 -0.5291 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -2.4059 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -0.8064 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 -2.6464 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 1.8100 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 2.3148 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 -2.4093 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4143 -1.6835 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 0.5487 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 1.4654 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -0.9105 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 3.7268 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 2.2178 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > DB00776 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CTRLABGOLIVAIY-UHFFFAOYSA-N/SDF?record_type=3d > NC(=O)N1C2=CC=CC=C2CC(=O)C2=C1C=CC=C2 > InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) > CTRLABGOLIVAIY-UHFFFAOYSA-N > C15H12N2O2 > 252.268 > 252.089877638 > 2 > 31 > 25.719636195292757 > 1 > 1 > 0 > 1 > 9-oxo-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide > 1.76 > 1.8181766893333329 > -3.20 > 0 > 3 > 0 > 15.965167471432991 > 13.175534406938635 > -4.297000314867088 > 63.400000000000006 > 71.55790000000002 > 0 > 1 > 1.60e-01 g/l > 9-oxo-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide > 0 $$$$