9829253 -OEChem-12011922283D 63 66 0 1 0 0 0 0 0999 V2000 -1.6858 -1.2442 2.3614 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 2.1182 2.0574 S 0 0 1 0 0 0 0 0 0 0 0 0 -2.5954 -2.3846 2.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 -0.4260 3.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 2.8033 3.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 -1.0763 -3.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 2.8955 -0.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -3.2386 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2139 -1.8280 -1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 -3.8509 -1.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -0.2655 1.2049 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 1.5026 -0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 2.2217 -1.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 -0.6499 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 1.0297 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 0.4420 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -1.8417 1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 3.3619 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 -1.9197 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 0.3471 -1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 2.8876 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 -0.9243 -1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 -2.0389 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 3.1380 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 -3.0306 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 -1.1224 1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 2.6757 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 1.9866 -1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -3.5001 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 -1.5920 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 3.8797 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 -2.7809 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 1.7874 -1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 1.4710 -2.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0945 0.0959 -3.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 4.0960 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -2.2621 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 -2.7633 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 4.2856 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 3.6157 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 -2.8188 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 1.2511 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 -3.0182 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 -3.6051 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 -0.1961 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -4.4262 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 -1.0159 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 4.9414 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 3.4721 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 3.8132 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 1.2580 -2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 0.6792 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 1.0354 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 2.2767 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7735 -0.2073 -4.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 0.5235 -4.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 0.8295 -3.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 4.1008 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 4.9753 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6488 4.1423 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0961 -2.0888 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -1.3289 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7791 -2.1294 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 6 22 1 0 0 0 0 6 35 1 0 0 0 0 7 27 1 0 0 0 0 7 36 1 0 0 0 0 8 32 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 63 1 0 0 0 0 10 38 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 21 2 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 32 2 0 0 0 0 29 46 1 0 0 0 0 30 32 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > DB13135 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PPCGSVWOZKNPCX-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC2=C(C=C1)N(C(=N2)S(=O)CC1=NC=C(C)C(OC)=C1C)S(=O)(=O)C1=CC=C(OCC(O)=O)C=C1 > InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30) > PPCGSVWOZKNPCX-UHFFFAOYSA-N > C25H25N3O8S2 > 559.61 > 559.108307125 > 10 > 63 > 56.90279562677355 > 1 > 1 > 0 > 0 > 2-[4-({5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-yl}sulfonyl)phenoxy]acetic acid > 2.15 > 1.0401964315548806 > -4.16 > 1 > 4 > -1 > 15.735389427524842 > 2.50248196752811 > 4.77489638488995 > 146.91000000000003 > 139.2304 > 9 > 0 > 3.85e-02 g/l > 4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid > 0 $$$$