697959 -OEChem-10191719373D 22 22 0 0 0 0 0 0 0999 V2000 4.1852 1.4431 -0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 -0.7749 0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 1.1974 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 -0.9966 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -0.3317 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 -0.0209 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 0.9408 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 -1.4489 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 1.0962 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 -1.2934 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 -0.4939 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 0.1411 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 0.4458 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 0.0958 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 1.8347 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -2.4488 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 2.1043 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 -2.1762 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1872 -1.5014 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 1.4645 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1609 1.5413 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9062 1.0185 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 12 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 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 M END > DB02126 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HAEJSGLKJYIYTB-ZZXKWVIFSA-N/SDF?record_type=3d > OC(=O)\C=C\C1=CC=C(C=C1)C(O)=O > InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+ > HAEJSGLKJYIYTB-ZZXKWVIFSA-N > C10H8O4 > 192.1681 > 192.042258744 > 4 > 22 > -1.998416582161853 > 18.75122073203287 > 1 > 2 > 0 > 1 > 4-[(1E)-2-carboxyeth-1-en-1-yl]benzoic acid > 1.77 > 1.7936691679999996 > -2.93 > 0 > -2 > 1 > -2 > 4.219686118714538 > 3.3654810240784374 > 74.6 > 50.316100000000006 > 3 > 1 > 2.24e-01 g/l > tetrahydrofolic acid > 0 $$$$