5280911 -OEChem-12072113163D 22 22 0 0 0 0 0 0 0999 V2000 -2.1570 -2.2569 -0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 -1.5307 0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 -0.1667 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 1.6509 -0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -0.0558 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 -0.9324 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 1.2946 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -0.5258 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 -0.4586 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 1.7685 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 0.8918 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 0.2064 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 -0.3884 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 0.5030 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 2.0048 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -1.5550 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -1.1295 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 2.8191 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 1.2608 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 1.2278 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 -2.7013 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5662 0.3808 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 M END > DB08636 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HMXOGGUFCBUALL-AATRIKPKSA-N/SDF?record_type=3d > OC(=O)C(=O)\C=C\C1=CC=CC=C1O > InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+ > HMXOGGUFCBUALL-AATRIKPKSA-N > C10H8O4 > 192.1681 > 192.042258744 > 4 > 22 > -1.0133542687978012 > 18.300890719191692 > 1 > 2 > 0 > 1 > (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid > 1.86 > 2.1217406059999995 > -2.49 > 0 > -1 > 1 > -1 > 8.866258708451793 > 2.8416158637858135 > -6.44127258416189 > 74.6 > 50.38680000000001 > 3 > 1 > 6.23e-01 g/l > 3-(hydroxycarbamoyl)propylphosphonic acid > 0 $$$$