448994 -OEChem-10051720553D 56 58 0 1 0 0 0 0 0999 V2000 -4.4936 -2.9339 1.9949 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -3.5613 -0.6928 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -2.6630 -2.3361 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -1.4020 -0.7840 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 2.1635 0.7676 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0887 2.1312 -0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4285 -1.5113 -0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 3.3475 0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 -0.8718 0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 3.1183 -0.9696 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 0.9887 -0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 0.9249 0.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0769 -0.2394 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9299 1.0793 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -2.4620 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9219 -2.0687 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 2.4540 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 3.0474 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 3.5026 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 1.7023 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 3.7992 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 1.9988 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -1.8175 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 2.5545 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -2.6696 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 -1.7314 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 0.4902 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 1.2329 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 -2.8417 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 -3.6939 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 -3.7799 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -2.5783 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 2.2904 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 0.8219 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1554 -0.2646 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 -0.0105 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 0.1536 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 1.2990 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 -2.0818 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1404 -3.4114 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7097 -2.6653 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7131 -1.3975 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -2.2656 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 -3.0104 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 2.8635 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 4.0915 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 0.8888 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 4.6181 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 1.4151 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 4.3414 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 -0.9573 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1379 -1.2904 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 0.8209 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 -4.4339 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 -4.5771 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9750 2.7169 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 45 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 9 52 1 0 0 0 0 10 24 1 0 0 0 0 10 33 2 0 0 0 0 11 27 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 29 2 0 0 0 0 24 28 2 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 25 32 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > DB07054 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OSCWQKTUILTARV-MRXNPFEDSA-N/SDF?record_type=3d > [H][C@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC(=C3)C(F)(F)F)=C2)C=C1)CN(C)C > InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1 > OSCWQKTUILTARV-MRXNPFEDSA-N > C22H23F4N5O2 > 465.4439 > 465.178787825 > 7 > 56 > 1.1239076305397155 > 45.077932147021855 > 1 > 3 > 0 > 1 > (2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol > 3.73 > 4.369690799333334 > -4.26 > 1 > 1 > 3 > 1 > 14.277188626946046 > 13.642021578941986 > 8.698761528188067 > 82.54 > 116.9566 > 10 > 1 > 2.55e-02 g/l > biotin > 0 $$$$