90116675 -OEChem-12152013033D 59 64 0 1 0 0 0 0 0999 V2000 -0.1120 -3.5555 0.6447 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 0.3276 2.9384 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 -1.1477 0.8669 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 0.2750 -3.6608 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 -4.7356 1.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 -3.3893 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 1.0446 -1.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -2.1722 1.6199 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.3633 1.0044 -2.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 1.4930 0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -3.4886 0.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 3.3481 1.5515 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 3.6593 1.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7408 0.6599 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9366 -0.7069 -2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5250 -0.4054 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 1.0805 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 -0.9098 3.2403 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3591 -1.6920 3.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 -1.6920 1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 -2.0858 2.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 1.3888 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 1.8625 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 1.8311 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 -2.5123 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 2.2350 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 2.0940 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 -1.3536 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 1.6591 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 1.7845 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -0.4098 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -2.7272 -2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 3.0718 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 3.2027 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 0.7983 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 2.5714 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 -0.6247 -2.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 -1.7833 -3.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3317 1.4606 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0971 -1.3908 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 -0.7878 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5995 -0.2829 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0793 -0.8875 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -0.7902 3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 -2.5907 4.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -1.1067 4.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 -2.5468 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 -1.0652 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -1.3033 2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 -3.0217 3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 -3.5695 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 1.3377 -2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 2.1665 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 0.8895 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -3.6306 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 3.7009 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9256 2.6501 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -1.9512 -4.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 4.0213 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 18 1 0 0 0 0 3 28 1 0 0 0 0 4 37 1 0 0 0 0 7 35 2 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 17 2 0 0 0 0 9 22 1 0 0 0 0 10 17 1 0 0 0 0 10 23 2 0 0 0 0 11 25 1 0 0 0 0 11 51 1 0 0 0 0 12 33 1 0 0 0 0 12 36 1 0 0 0 0 12 59 1 0 0 0 0 13 33 1 0 0 0 0 13 34 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 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 43 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 25 28 2 0 0 0 0 25 32 1 0 0 0 0 26 29 2 0 0 0 0 26 34 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 33 2 0 0 0 0 28 31 1 0 0 0 0 29 54 1 0 0 0 0 30 35 1 0 0 0 0 30 36 2 0 0 0 0 31 35 1 0 0 0 0 31 37 2 0 0 0 0 32 38 2 0 0 0 0 32 55 1 0 0 0 0 34 56 1 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 38 58 1 0 0 0 0 M END > DB16038 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YYACLQUDUDXAPA-MRXNPFEDSA-N/SDF?record_type=3d > F[C@@H]1CCN(C1)S(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CN=C(N=C2)C2CC2)=C1F > InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m1/s1 > YYACLQUDUDXAPA-MRXNPFEDSA-N > C25H21F3N6O3S > 542.54 > 542.134794223 > 7 > 59 > -0.0011818428576547033 > 52.29618790021901 > 1 > 2 > 0 > 0 > (3R)-N-{3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}-3-fluoropyrrolidine-1-sulfonamide > 3.41 > 2.441822462666666 > -4.50 > 0 > 0 > 6 > 0 > 12.16610553965628 > 9.902060018490623 > 2.2814558136889143 > 120.94000000000001 > 132.19069999999996 > 5 > 0 > 1.71e-02 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$