66571003 -OEChem-09152310113D 80 85 0 0 0 0 0 0 0999 V2000 -2.5568 -4.6552 -0.3541 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 -3.0641 0.6421 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 5.4905 1.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 -3.5053 1.7932 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6855 -0.3526 -1.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 2.8881 0.7166 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 1.2883 -0.5451 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 -0.7884 -1.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6266 -1.1446 -0.2672 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 0.8799 0.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8238 -3.0145 -0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -1.0492 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 -1.1940 1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7522 -2.0027 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -2.6573 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -3.4370 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9043 0.3868 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 1.2544 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 0.7964 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 0.4550 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2243 0.8359 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 -4.8891 2.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 2.5715 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 1.7518 -2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 -0.3100 -2.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5231 2.1530 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 3.0208 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 0.0672 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 1.6274 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 3.9891 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 3.2921 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 -0.3148 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 5.0679 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 4.4074 2.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9317 -0.7381 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 -2.5117 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6593 -1.9234 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 0.5260 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 -3.2974 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0581 -1.8629 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9136 0.5675 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6708 -0.6045 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -1.4155 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 -0.8094 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 -0.5937 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -1.9790 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -1.7337 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -2.7097 3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.0048 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 -3.8229 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3084 -4.0625 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 1.6023 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -0.0423 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0543 0.2191 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 -5.5130 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -5.3241 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -4.9481 3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 3.2674 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 2.2436 -3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 1.5471 -3.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 2.4996 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -0.5273 -3.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 0.2535 -2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -1.2786 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -1.2768 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5497 2.5059 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7342 4.0476 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 3.6586 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 4.4033 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 3.6426 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 2.4634 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 4.7112 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 5.9406 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3098 4.7911 2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 4.0466 3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9588 1.4493 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 -3.1077 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6553 -2.7677 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4165 1.5308 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7522 -0.5400 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 39 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 5 65 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 28 1 0 0 0 0 7 29 2 0 0 0 0 8 28 2 0 0 0 0 8 32 1 0 0 0 0 9 32 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 29 1 0 0 0 0 10 32 2 0 0 0 0 11 36 2 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 2 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 30 33 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 34 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 38 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 42 2 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 M END > DB18245 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WPFUFWIHMYZXSF-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCC(CC1)C1=CC=CC=C1CC(C)(C)NC1=NC(=NC(=N1)N1C(=NC2=CC=CC=C12)C(F)F)N1CCOCC1 > InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38) > WPFUFWIHMYZXSF-UHFFFAOYSA-N > C31H38F2N8O > 576.697 > 576.313664202 > 8 > 80 > 2.9806586867273945 > 61.81760004783152 > 0 > 1 > 0 > 0 > 4-[2-(difluoromethyl)-1H-1,3-benzodiazol-1-yl]-N-{2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl}-6-(morpholin-4-yl)-1,3,5-triazin-2-amine > 6.1584418759999995 > 1 > 1 > 6 > 1 > 14.227161920262235 > 9.064813740424217 > 84.22999999999999 > 173.68039999999996 > 8 > 0 > 4-[2-(difluoromethyl)-1,3-benzodiazol-1-yl]-N-{2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl}-6-(morpholin-4-yl)-1,3,5-triazin-2-amine > 0 $$$$