10027871 -OEChem-10261720033D 66 70 0 0 0 0 0 0 0999 V2000 -0.2774 -4.6104 -0.3671 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7404 -1.6617 -0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4542 -1.6630 -0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 2.4066 0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 1.8326 0.8426 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 0.2871 0.7627 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 2.0110 -0.6352 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 3.0304 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 3.4667 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 2.7786 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 2.5352 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9421 1.8719 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 1.5598 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 1.5247 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 1.4309 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 0.1138 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 0.6727 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -0.5957 1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 1.2025 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 -0.8717 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 -1.6705 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9943 -0.6791 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2486 1.2558 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8234 1.3318 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -0.7272 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8256 0.3542 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1389 -1.4670 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3930 0.4680 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6945 -2.8726 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -1.4453 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3382 -0.8933 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -3.8689 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 -2.4416 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 -3.6534 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6469 -1.0131 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 3.8393 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 3.5140 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 4.4825 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 3.7431 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 2.3409 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 1.5545 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 2.9664 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 0.8523 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 1.8378 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 0.5411 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6684 1.9602 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 1.3071 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1109 2.5416 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 1.1114 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 -1.0393 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 -0.0135 2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 -1.7020 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 -1.1363 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2995 2.3149 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8936 2.1683 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6751 0.4451 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0898 -2.5270 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2906 0.9773 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7567 -3.0653 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -0.5233 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -4.8138 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 -2.2755 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5313 -2.3411 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9746 -0.2508 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4337 -1.7736 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5388 -0.6123 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 25 1 0 0 0 0 2 63 1 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 47 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 52 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 22 53 1 0 0 0 0 23 28 2 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 56 1 0 0 0 0 27 31 2 0 0 0 0 27 57 1 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 30 33 2 0 0 0 0 30 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > DBMET01618 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GJJYAIIDIMCSIM-UHFFFAOYSA-N/SDF?record_type=3d > [H]N(C1=NC2=C([H])C([H])=C(O)C([H])=C2N1C([H])([H])C1=C([H])C([H])=C(F)C([H])=C1[H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])([H])C1([H])[H] > InChI=1S/C28H31FN4O2/c1-35-25-9-4-20(5-10-25)12-15-32-16-13-23(14-17-32)30-28-31-26-11-8-24(34)18-27(26)33(28)19-21-2-6-22(29)7-3-21/h2-11,18,23,34H,12-17,19H2,1H3,(H,30,31) > GJJYAIIDIMCSIM-UHFFFAOYSA-N > C28H31FN4O2 > 474.58 > 474.243104417 > 5 > 66 > 52.07736059702192 > 1 > 2 > 0 > 0 > 1-[(4-fluorophenyl)methyl]-2-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}amino)-1H-1,3-benzodiazol-6-ol > 4.47 > 4.741844865395655 > -4.97 > 1 > 5 > 1 > 9.449692959762242 > 8.643481859850166 > 62.55000000000001 > 137.6241 > 8 > 1 > 5.08e-03 g/l > 3-[(4-fluorophenyl)methyl]-2-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}amino)-1,3-benzodiazol-5-ol > 0 $$$$