15602701 -OEChem-10051721013D 49 52 0 0 0 0 0 0 0999 V2000 0.4472 0.3807 1.1777 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.2246 -1.2538 0.2592 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7028 -2.7421 0.6754 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0526 -1.1246 2.0862 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 1.6588 -1.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2028 0.3491 0.3576 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2031 0.3375 1.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5213 0.0641 1.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8428 -1.3397 -1.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1472 -2.1038 -1.4366 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4093 1.8835 -0.7435 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 0.5141 0.3773 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3225 0.1379 0.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 0.3050 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 1.3509 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 -0.4006 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1834 -0.4629 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 1.3672 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4543 -1.2163 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6690 -0.8856 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6776 1.3416 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 2.0924 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 1.0006 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8316 -2.0959 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6774 0.1846 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9441 -0.5587 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6082 -0.6061 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 0.8558 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0451 1.0215 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3305 0.2787 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3810 1.0688 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9600 -1.4029 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 0.4879 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 -0.6945 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 2.3474 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 1.1800 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 0.9896 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -1.2922 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2384 2.1471 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9474 0.8731 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4948 1.7495 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 2.7936 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -2.7884 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 -0.1673 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 -1.2590 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1174 -0.4953 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3749 1.6628 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3661 0.3295 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6831 1.7206 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 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 28 2 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 20 2 0 0 0 0 9 17 2 0 0 0 0 9 24 1 0 0 0 0 10 19 1 0 0 0 0 10 24 2 0 0 0 0 11 22 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 12 28 1 0 0 0 0 12 44 1 0 0 0 0 13 25 1 0 0 0 0 13 28 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 26 32 1 0 0 0 0 27 45 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > DB07362 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UOLCZAFAGDOUFX-UHFFFAOYSA-N/SDF?record_type=3d > CN1N=CC2=C1C(NCCC1=CN=C(NC(=O)NC3=CC=CC(=C3)C(F)(F)F)S1)=NC=N2 > InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31) > UOLCZAFAGDOUFX-UHFFFAOYSA-N > C19H17F3N8OS > 462.451 > 462.119812511 > 6 > 49 > -0.29244985795281253 > 43.582338360285064 > 1 > 3 > 0 > 1 > 3-{5-[2-({1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea > 3.03 > 3.4614337313333334 > -4.62 > 1 > 0 > 4 > -1 > 17.65786971567837 > 7.3837031472658445 > 1.2777586487069956 > 109.65 > 128.00099999999998 > 7 > 1 > 1.10e-02 g/l > biotin > 0 $$$$