24180719 -OEChem-02082014523D 41 43 0 0 0 0 0 0 0999 V2000 0.3959 -2.7480 -2.8136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 -0.3458 0.3657 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 0.8351 1.8898 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 3.3502 -1.8437 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 -0.6146 1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 -0.2518 -1.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 3.0362 0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 1.0311 1.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 -0.9238 1.4904 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 -2.7810 0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -1.6132 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 -2.9761 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 1.6254 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 0.6759 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 2.0889 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -0.5176 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 1.5079 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 1.9627 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 -1.4955 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 0.3957 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 2.3240 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -4.0637 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 2.7874 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 2.9051 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 -0.8934 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 -2.2139 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -3.0871 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4828 -1.6117 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 -1.3482 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 -3.2236 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -2.9601 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8181 0.9811 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 1.0136 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2113 2.4354 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 -3.8640 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -4.1337 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 -5.0349 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -1.4026 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 3.4512 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 -0.1869 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -4.1237 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 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 11 1 0 0 0 0 3 17 1 0 0 0 0 4 23 1 0 0 0 0 7 18 2 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 38 1 0 0 0 0 10 19 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 22 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 23 2 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 20 33 1 0 0 0 0 21 24 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 27 41 1 0 0 0 0 M END > DB06999 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YZDJQTHVDDOVHR-UHFFFAOYSA-N/SDF?record_type=3d > CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=C2C=C(Cl)C=N3)=C1F > InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22) > YZDJQTHVDDOVHR-UHFFFAOYSA-N > C17H14ClF2N3O3S > 413.826 > 413.041246136 > 4 > 41 > -0.013248199382123153 > 38.37753507022487 > 1 > 2 > 0 > 1 > N-(3-{5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide > 3.59 > 2.975257772999999 > -4.99 > 0 > 0 > 3 > 0 > 12.132445262726247 > 8.87227755079576 > 0.7482467971938774 > 91.92 > 96.8329 > 5 > 1 > 4.22e-03 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 $$$$