42611257 -OEChem-10051721293D 51 54 0 0 0 0 0 0 0999 V2000 6.2341 -0.4024 -2.0936 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 -3.7525 1.0392 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 -0.8745 1.3714 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 0.2483 -3.2314 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -4.9027 1.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -3.7162 -0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 1.3496 -0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 -3.4004 0.7627 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 3.6579 1.6923 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 3.6944 1.6632 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 2.1704 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 2.0103 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 -2.3308 2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 3.2051 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -2.3853 2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 -0.2839 -0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 -2.4594 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 1.0731 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 1.5564 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 2.9389 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 2.0245 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 -1.2012 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -0.6246 -2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7009 -2.7999 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 1.4353 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 3.0665 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -1.1817 3.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -1.8826 -2.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 0.0924 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 2.2101 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 -0.4759 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 1.6416 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 0.2989 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 -2.3120 2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 -1.4390 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -3.3008 2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 -2.4229 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -3.3050 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 0.7727 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1282 3.1551 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 4.4072 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -3.7804 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 3.4518 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -0.2492 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 -1.1403 4.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 -1.2376 3.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 -2.1483 -3.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -0.5553 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 3.2665 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 -1.5253 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6835 2.2584 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 18 2 0 0 0 0 8 17 1 0 0 0 0 8 38 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 41 1 0 0 0 0 10 14 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 2 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 27 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 23 28 1 0 0 0 0 24 28 2 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 M END > DB08881 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GPXBXXGIAQBQNI-UHFFFAOYSA-N/SDF?record_type=3d > CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1 > InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) > GPXBXXGIAQBQNI-UHFFFAOYSA-N > C23H18ClF2N3O3S > 489.922 > 489.072546264 > 4 > 51 > -0.0132220811339974 > 48.10374806689174 > 1 > 2 > 0 > 0 > N-{3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide > 4.95 > 4.622483135000001 > -6.13 > 1 > 0 > 4 > 0 > 12.38784831735041 > 8.872386096992 > 2.3039873663610244 > 91.91999999999999 > 121.96909999999998 > 6 > 1 > 3.62e-04 g/l > tetrahydrofolic acid > 0 $$$$