23658582 -OEChem-10051721003D 41 44 0 0 0 0 0 0 0999 V2000 4.0856 3.6983 -0.5738 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5521 -2.7230 -0.6008 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1316 -2.1015 -2.1172 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 -3.1729 -0.3564 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.0762 -0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 0.7243 -1.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 1.6184 0.4724 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7997 -0.1054 0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 -0.2639 0.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2503 -2.5966 -0.6151 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 -3.2439 1.5514 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 2.0565 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 1.2146 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 1.1739 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 1.6476 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 3.4415 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 0.9508 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 3.0309 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 3.9132 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -0.2552 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 0.6897 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0951 -0.9089 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7097 1.5032 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1323 -0.3566 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9395 0.8495 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 -2.1977 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -1.3397 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 -1.5836 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -2.2109 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2252 -3.3765 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 4.1395 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 2.6055 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 4.9869 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 -0.6947 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5725 2.4417 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0972 -0.8507 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7468 1.2795 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -0.1927 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 -0.9903 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 -2.1071 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 -4.1980 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 21 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 14 2 0 0 0 0 9 21 1 0 0 0 0 9 27 1 0 0 0 0 9 38 1 0 0 0 0 10 28 2 0 0 0 0 10 30 1 0 0 0 0 11 29 1 0 0 0 0 11 30 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 M END > DB07326 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FEGRQUWSKADGSP-UHFFFAOYSA-N/SDF?record_type=3d > FC(F)(F)C1=CC(NC2=NOC3=C(C(=O)NC4=CN=CN=C4)C(Cl)=CC=C23)=CC=C1 > InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29) > FEGRQUWSKADGSP-UHFFFAOYSA-N > C19H11ClF3N5O2 > 433.771 > 433.055336943 > 5 > 41 > 1.3152754894507563e-06 > 38.200096927087216 > 1 > 2 > 0 > 1 > 6-chloro-N-(pyrimidin-5-yl)-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzoxazole-7-carboxamide > 4.05 > 4.041320004999999 > -3.99 > 0 > 0 > 4 > 0 > 13.298041227378606 > 12.347395882350636 > 0.8178625329003752 > 92.94000000000001 > 105.60370000000002 > 5 > 1 > 4.40e-02 g/l > tetrahydrofolic acid > 0 $$$$