68706 -OEChem-10061700223D 35 37 0 0 0 0 0 0 0999 V2000 5.8080 2.4810 0.2235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 -4.2296 -0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -2.9461 1.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 -0.0480 -0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 0.8171 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -1.2495 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 0.0793 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -1.2994 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 0.6601 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 -2.3514 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 0.3601 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 1.2595 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 0.6236 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 -0.5491 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 1.6709 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -3.1819 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 1.8223 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 1.1866 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3878 -0.1417 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 2.0782 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2394 1.7861 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 1.1719 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -2.1316 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 -1.9626 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 -3.0318 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 1.2956 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 0.1595 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 -1.5821 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 2.4080 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 2.2859 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 1.1506 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 -0.8466 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 3.1010 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7037 1.4892 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -4.7573 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 35 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 15 29 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > DB13432 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XVUQHFRQHBLHQD-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)CC1=CN(N=C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1 > InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22) > XVUQHFRQHBLHQD-UHFFFAOYSA-N > C17H13ClN2O2 > 312.75 > 312.0665554 > 3 > 35 > 32.24618312256422 > 1 > 1 > 0 > 1 > 2-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid > 4.01 > 4.3339329756666665 > -4.52 > 0 > 3 > -1 > 4.311391619324394 > 1.8885032961180543 > 55.120000000000005 > 85.29629999999999 > 4 > 1 > 9.37e-03 g/l > lonazolac > 0 $$$$