65999 -OEChem-10051719263D 69 74 0 0 0 0 0 0 0999 V2000 4.9082 -1.3762 3.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -1.0954 1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 2.5464 -0.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 3.8619 0.9765 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 -1.7469 0.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -0.4894 -0.7073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 2.0079 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 3.6515 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 2.8468 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 2.0338 -1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 4.4797 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 0.6347 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 0.8930 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 2.5724 1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 1.4583 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 -0.5049 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 1.0430 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 5.9896 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 3.4230 2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 -2.5861 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4215 -1.7777 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -0.3046 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 1.4901 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 6.3948 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -2.1207 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 -0.7844 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 -1.2225 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 0.5720 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 -3.9415 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5372 -2.3381 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7045 -1.7365 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9975 -4.4828 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8112 -3.6970 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 -2.0681 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -2.3302 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 -2.9894 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4583 -3.2514 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7017 -3.5809 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 -1.4743 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 2.8555 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 1.5573 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 4.2676 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 4.2776 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 0.2641 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 1.2356 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 6.2824 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 6.5426 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 4.2582 3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 2.8288 3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 3.8406 2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -0.6664 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 2.5356 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 6.0964 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 5.9468 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 7.4821 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 -1.5275 2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -3.1809 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 -1.9198 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 -2.2766 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 0.9297 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 -4.5597 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1756 -1.7360 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2343 -5.5351 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6705 -4.1462 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2858 -2.0863 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1538 -3.2798 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0449 -3.7127 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 -4.3008 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 -0.9765 3.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 1 69 1 0 0 0 0 2 39 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 16 2 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 18 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 45 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 35 65 1 0 0 0 0 36 38 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > DB00966 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RMMXLENWKUUMAY-UHFFFAOYSA-N/SDF?record_type=3d > CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O > InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) > RMMXLENWKUUMAY-UHFFFAOYSA-N > C33H30N4O2 > 514.6169 > 514.236876224 > 4 > 69 > -0.9342262223490707 > 58.61416121349996 > 0 > 1 > 0 > 0 > 4'-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}-[1,1'-biphenyl]-2-carboxylic acid > 6.66 > 6.1295003242669175 > -5.17 > 1 > -1 > 6 > -1 > 3.6227000158679 > 5.856100453905598 > 72.94 > 164.48879999999994 > 7 > 0 > 3.50e-03 g/l > biotin > 0 $$$$