637540 -OEChem-10051719393D 20 20 0 0 0 0 0 0 0999 V2000 -1.2361 2.3001 -0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -1.0232 -0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 1.0088 0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 -0.0105 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 0.9907 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -1.3420 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 0.6606 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 0.3084 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -1.6722 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -0.6709 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 -0.4976 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 -0.0522 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -2.1479 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 1.4297 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 1.2847 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 -2.7083 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 -0.9280 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -1.4711 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 2.8431 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -0.7765 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 M END > DB01650 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PMOWTIHVNWZYFI-AATRIKPKSA-N/SDF?record_type=3d > OC(=O)\C=C\C1=CC=CC=C1O > InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ > PMOWTIHVNWZYFI-AATRIKPKSA-N > C9H8O3 > 164.158 > 164.047344122 > 3 > 20 > -1.003717016152059 > 16.10574017590425 > 1 > 2 > 0 > 1 > (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid > 1.90 > 1.832520938333333 > -2.15 > 0 > -1 > 1 > -1 > 9.352920260034283 > 3.845591042532155 > -6.042883115419331 > 57.53 > 45.0408 > 2 > 1 > 1.15e+00 g/l > biotin > 0 $$$$