3064778 -OEChem-12011923093D 38 40 0 1 0 0 0 0 0999 V2000 0.9332 -1.0989 1.5110 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 -0.3172 2.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 -2.4595 1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 0.7929 -1.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -0.2073 0.5939 N 0 0 1 0 0 0 0 0 0 0 0 0 3.3189 1.9842 -1.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 1.8570 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 -0.8174 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 1.2614 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 -0.4927 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 2.0460 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 0.8522 -1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 -1.1141 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 -0.1235 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4701 -2.1784 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 -0.2125 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 0.9993 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 -2.2600 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.2785 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 0.8423 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 1.9247 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -0.4881 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -1.9077 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 1.6197 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 1.4881 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 -1.2729 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 -0.5276 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 3.0978 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 1.7427 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 1.1159 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 0.7196 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 2.8452 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 -2.9655 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 1.2348 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 -3.0911 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3006 -1.3613 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 2.7918 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 2.6027 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > DB04707 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZAVGJDAFCZAWSZ-UHFFFAOYSA-N/SDF?record_type=3d > O=C1NC=CC2=C(C=CC=C12)S(=O)(=O)N1CCCNCC1 > InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) > ZAVGJDAFCZAWSZ-UHFFFAOYSA-N > C14H17N3O3S > 307.368 > 307.099062115 > 4 > 38 > 31.06583448075648 > 1 > 2 > 0 > 1 > 5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinolin-1-one > -0.15 > -0.09835599099999999 > -2.55 > 0 > 3 > 1 > 12.643750297884647 > 8.037397008047789 > 78.51 > 81.00789999999999 > 1 > 1 > 8.75e-01 g/l > 4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid > 0 $$$$