159772 -OEChem-04302018313D 22 22 0 0 0 0 0 0 0999 V2000 -3.7030 -1.2079 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8752 1.0580 -0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 0.0047 0.7997 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 -0.0218 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -0.0193 -1.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 0.0149 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 0.0356 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 1.2280 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 -1.1877 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 1.2383 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -1.1774 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1796 0.0461 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 -0.0113 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 2.1703 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 -2.1378 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 2.1939 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 -2.1367 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 -0.0171 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -0.0331 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -0.0308 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 -0.0130 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 -1.1897 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > DB02459 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SXTSBZBQQRIYCU-UHFFFAOYSA-N/SDF?record_type=3d > NC(=N)NC1=CC=C(C=C1)C(O)=O > InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11) > SXTSBZBQQRIYCU-UHFFFAOYSA-N > C8H9N3O2 > 179.176 > 179.069476547 > 5 > 22 > 0.0005100428365077959 > 17.621390734648585 > 1 > 4 > 0 > 0 > 4-carbamimidamidobenzoic acid > -0.34 > -1.0406762508516554 > -2.29 > 0 > 0 > 1 > 0 > 4.0228883260404 > 10.264994836072923 > 99.20000000000002 > 59.44800000000001 > 2 > 1 > 9.20e-01 g/l > [4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid > 0 $$$$