25920890 -OEChem-10051721183D 56 58 0 1 0 0 0 0 0999 V2000 -5.8087 0.3584 -0.1980 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 -2.5055 0.0911 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 -0.8085 -1.2000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -0.5540 0.9538 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 1.1400 -1.4278 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9249 -0.5443 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 3.3492 1.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 0.4995 -0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -1.1389 -0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 -3.4508 0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -2.8115 0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6637 1.4241 1.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 2.9231 -0.0978 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5331 1.5673 -0.3758 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5129 3.8776 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 1.6561 -1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 3.0335 -2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 4.6745 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 2.3795 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 -0.8282 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 -1.7600 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -1.4131 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -3.0692 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 -2.4493 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 -2.0617 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 -2.4945 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 -0.8845 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3358 -0.5735 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3059 -1.7505 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1889 -0.1405 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 2.3556 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 2.8792 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 1.4098 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 4.7904 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 4.1601 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 1.5947 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 0.8622 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 2.9720 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 3.4391 -3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 0.6853 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 4.9704 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 5.4464 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 4.7110 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 2.7483 3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 2.1821 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 1.4331 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -3.8841 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 -3.7856 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1178 -3.4087 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -0.5386 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 -2.1028 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 0.7694 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 1.1403 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 2.7175 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6757 1.8714 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8207 3.2200 1.8048 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 12 1 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 40 1 0 0 0 0 9 20 2 0 0 0 0 9 24 1 0 0 0 0 10 23 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 48 1 0 0 0 0 12 31 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 30 2 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > DB08341 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CAUFYHKGKDJMQG-HZPDHXFCSA-N/SDF?record_type=3d > [H][C@]1(CCC[C@@]1([H])N(C)C)NC1=NC(NC2=CC=C(C=C2)S(=O)(=O)NC)=NC=C1C(F)(F)F > InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1 > CAUFYHKGKDJMQG-HZPDHXFCSA-N > C19H25F3N6O2S > 458.501 > 458.171179379 > 7 > 56 > 1.0015155581511666 > 43.9329344690712 > 1 > 3 > 0 > 1 > 4-[(4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-N-methylbenzene-1-sulfonamide > 3.02 > 2.7725943546680374 > -4.24 > 1 > 1 > 3 > 1 > 12.779235309186777 > 10.656382842125652 > 9.289918674636942 > 99.25 > 114.1916 > 7 > 1 > 2.62e-02 g/l > tetrahydrofolic acid > 0 $$$$