23586178 -OEChem-11111916323D 43 46 0 1 0 0 0 0 0999 V2000 -1.7097 0.3945 0.0936 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 -3.4602 -2.1405 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5227 -0.1860 -0.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 -2.0849 2.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.7961 0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 -0.7314 1.6988 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 2.7840 -0.5383 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 2.2000 1.3219 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 3.6455 -0.2041 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 3.3396 0.8919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 0.6545 0.5795 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0119 -0.4371 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 1.8951 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 0.1184 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 -1.1325 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -0.7631 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.7206 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7301 0.2532 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 -0.5485 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 -2.1538 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -1.7843 -2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7864 0.7037 -2.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 -1.0652 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 -2.4796 -1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6690 0.1752 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9951 -0.3456 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 -1.2675 2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4809 2.2003 -2.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 0.4204 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 1.4225 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -0.8915 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 -0.2319 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 -2.6957 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 -2.0364 -3.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7820 0.5010 -2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0755 0.1299 -3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 -1.7542 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7094 0.4581 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4154 -0.5447 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1997 2.8090 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 2.4859 -3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4776 2.4361 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 4.4805 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 27 2 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 14 2 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 32 1 0 0 0 0 17 23 2 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 25 2 0 0 0 0 19 23 1 0 0 0 0 19 26 2 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 24 1 0 0 0 0 21 34 1 0 0 0 0 22 28 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > DB08710 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BKZOQCGDCHOGOQ-MZLJFPOFSA-N/SDF?record_type=3d > CCC1=CC=C(O1)\C=C1/SC(N[C@H](C2=NN=NN2)C2=CC=C(F)C=C2)=NC1=O > InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1 > BKZOQCGDCHOGOQ-MZLJFPOFSA-N > C18H15FN6O2S > 398.414 > 398.096122649 > 6 > 43 > 38.6405004030009 > 1 > 2 > 0 > 1 > (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-4,5-dihydro-1,3-thiazol-4-one > 2.56 > 2.660184327666667 > -3.55 > 0 > 4 > -1 > 18.128343980473925 > 3.9374150944018944 > -1.2711938809854084 > 109.06 > 105.81390000000002 > 5 > 1 > 1.14e-01 g/l > biib021 > 0 $$$$