11270783 -OEChem-10061700043D 53 56 0 0 0 0 0 0 0999 V2000 6.4491 2.8934 1.4724 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 2.8828 -0.6763 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 2.9988 0.6534 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8722 -2.0691 1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6580 2.0868 -0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 1.1947 -1.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 0.0129 0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 -1.7586 0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 0.0107 -0.9897 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 -2.0174 -0.9556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 -3.1174 -0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 0.1353 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -0.9391 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6966 -0.0082 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4862 -1.0932 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 1.1727 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -1.1438 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 2.3216 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9213 0.6367 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -1.7152 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -1.1435 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 3.4043 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -1.8554 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -2.9246 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3793 0.5994 2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -1.1450 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 0.2402 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 -1.8842 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5431 0.8986 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -1.2259 1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 0.1654 1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 2.3864 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0404 -1.0491 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3055 0.4996 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 -2.6498 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 1.9715 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 2.7397 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3109 0.1282 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5818 1.6792 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -0.2150 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 3.7787 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 3.0278 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 4.2466 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 -1.2993 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 -2.8472 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 -3.6809 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7386 -0.4319 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4950 1.0717 3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0134 1.1350 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 0.8130 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 -2.9681 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6742 -1.7968 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8515 0.6600 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 11 24 2 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > DB05936 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KOYXXLLNCXWUNF-UHFFFAOYSA-N/SDF?record_type=3d > CCCN1C(=O)N(CC)C2=C(NC(=N2)C2=CN(CC3=CC=CC(=C3)C(F)(F)F)N=C2)C1=O > InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27) > KOYXXLLNCXWUNF-UHFFFAOYSA-N > C21H21F3N6O2 > 446.434 > 446.167808429 > 4 > 53 > 44.10330678536324 > 1 > 1 > 0 > 0 > 3-ethyl-1-propyl-8-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione > 3.41 > 3.5217685530000002 > -4.50 > 1 > 4 > -1 > 6.645876240524555 > 1.6870144866107224 > 87.12 > 133.54700000000003 > 7 > 1 > 1.40e-02 g/l > 3-ethyl-1-propyl-8-(1-{[3-(trifluoromethyl)phenyl]methyl}pyrazol-4-yl)-7H-purine-2,6-dione > 0 $$$$