10113978 -OEChem-10051721293D 54 57 0 0 0 0 0 0 0999 V2000 4.1848 -2.5656 -0.3934 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 -2.5884 -1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -3.3187 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5720 -0.9547 -0.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 0.0966 0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4120 -1.0290 -1.4761 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 2.4404 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 1.2590 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 3.5567 -0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -3.0141 1.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1109 -0.3149 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4744 -0.6355 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 -0.5298 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -0.0620 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 -0.5121 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 0.1294 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 0.2430 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6038 -0.3842 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 1.2732 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -0.8967 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7980 -1.3189 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9002 -0.5518 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 1.4638 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -1.1505 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 0.0971 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 0.7866 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 1.7802 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 2.4175 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 2.3745 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -1.5910 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 3.4998 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -0.7400 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 0.3658 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 0.5841 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2947 0.3790 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1501 -1.3289 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2990 -0.0872 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4864 -0.4717 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5846 -1.5596 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2202 -2.1926 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 -1.4758 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -1.9609 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -1.0241 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -0.1979 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2130 1.0738 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 2.8187 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 3.3772 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 2.4055 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5853 -2.3898 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3445 -1.9825 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.1553 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 4.4148 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -3.1599 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 -3.6595 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 6 12 2 0 0 0 0 7 23 1 0 0 0 0 7 28 1 0 0 0 0 7 47 1 0 0 0 0 8 19 2 0 0 0 0 8 28 1 0 0 0 0 9 28 2 0 0 0 0 9 31 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > DB06589 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CUIHSIWYWATEQL-UHFFFAOYSA-N/SDF?record_type=3d > CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1 > InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) > CUIHSIWYWATEQL-UHFFFAOYSA-N > C21H23N7O2S > 437.518 > 437.163393705 > 7 > 54 > 0.02155142373372392 > 45.402868377046346 > 1 > 2 > 0 > 0 > 5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide > 3.59 > 3.548707246333334 > -4.00 > 0 > 0 > 4 > 0 > 13.258365073290038 > 10.410157167162934 > 4.35670193078959 > 119.03 > 132.18130000000002 > 5 > 1 > 4.33e-02 g/l > tetrahydrofolic acid > 0 $$$$