42628060 -OEChem-10051721103D 52 55 0 1 0 0 0 0 0999 V2000 10.2507 -2.9649 0.6800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8049 -1.2828 0.6202 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 -2.3991 -1.3860 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 1.8169 -0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5225 2.1616 -0.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2812 -2.2292 0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 0.8098 -0.0630 N 0 0 2 0 0 0 0 0 0 0 0 0 5.4389 0.4617 0.5012 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -0.2795 -0.7786 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9963 0.0657 0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 1.0902 0.5602 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3413 0.6783 1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 0.7135 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 0.1660 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 0.1890 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 0.6961 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5374 1.0585 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7948 0.2674 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 -0.1958 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0247 0.6011 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 -1.2748 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 0.9693 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5674 -0.0240 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 -1.1888 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 1.0551 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9882 -0.4296 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4580 -1.5117 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7345 -1.1012 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6502 1.2976 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2099 -0.9284 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9664 1.4313 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7682 0.2807 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 2.1789 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 1.5562 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 -0.0837 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 1.4021 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 -0.3049 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 -0.9278 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 0.4348 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 0.5003 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -0.9055 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5343 -0.4794 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -1.1626 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2313 1.5374 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 1.8421 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 -2.0324 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1227 1.9661 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -0.3741 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 2.1719 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8022 -1.8090 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4515 2.3970 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8353 0.4150 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 21 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 28 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 42 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 43 1 0 0 0 0 10 23 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 26 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > DB07872 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IYGIXVNAMZPBDK-CQSZACIVSA-N/SDF?record_type=3d > [H][C@]1(CCN(CC(=O)NC2=C(F)C=C(C=C2)N2C=CC=CC2=O)C1)NC(=O)C1=CC=C(Cl)S1 > InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1 > IYGIXVNAMZPBDK-CQSZACIVSA-N > C22H20ClFN4O3S > 474.936 > 474.092867128 > 4 > 52 > 0.01756344177548572 > 45.782533457555594 > 1 > 2 > 0 > 1 > 5-chloro-N-[(3R)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide > 3.41 > 2.6775683269999995 > -5.39 > 1 > 0 > 4 > 0 > 13.736919519902719 > 11.567439565888662 > 5.252988374196797 > 81.75 > 122.71329999999999 > 6 > 1 > 1.95e-03 g/l > biotin > 0 $$$$