445756 -OEChem-10051719533D 57 61 0 0 0 0 0 0 0999 V2000 -5.0742 -0.1337 -0.8979 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 1.7872 0.6319 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 0.8962 -1.3923 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5404 -2.2817 -1.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 -0.0786 -0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8604 -0.1089 -0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3700 -2.2219 0.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 1.1789 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 1.3724 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 1.7413 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 1.1812 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 1.2714 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 0.9896 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8149 -0.4062 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 1.9323 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 2.1300 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9298 -1.2673 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 1.1685 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0982 -1.7641 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 2.2915 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2553 0.3782 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 -1.3134 -2.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8644 -2.3935 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0169 -0.2645 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3172 -1.6257 2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 -0.3179 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 0.6530 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 -1.5433 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0352 0.4097 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5961 -1.7865 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 -0.8100 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9313 -1.0640 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 1.9412 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5285 1.2959 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 0.5836 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 2.2419 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 2.5704 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 1.2748 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 2.0213 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 1.5830 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 3.2634 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 2.3982 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0417 1.4374 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3474 -0.4455 -3.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 -1.4245 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 -2.1920 -3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -0.8098 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1034 -3.4504 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3849 0.3078 3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9121 -2.0970 2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 1.6157 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 -2.3168 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6950 1.2015 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9254 -2.7471 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8542 -0.3055 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6109 0.8018 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3957 -2.2107 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 4 17 2 0 0 0 0 4 19 1 0 0 0 0 5 18 1 0 0 0 0 5 26 1 0 0 0 0 5 47 1 0 0 0 0 6 32 1 0 0 0 0 6 55 1 0 0 0 0 6 56 1 0 0 0 0 7 32 2 0 0 0 0 7 57 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 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 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB02354 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IRKPNOLLMNHSOU-UHFFFAOYSA-N/SDF?record_type=3d > CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(CN1C(C)=NC3=C1C=CC=C3)=C2 > InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27) > IRKPNOLLMNHSOU-UHFFFAOYSA-N > C25H25N7 > 423.5129 > 423.217143835 > 5 > 57 > 1.0750982402692906 > 48.71179422026364 > 1 > 3 > 0 > 0 > 4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)amino]benzene-1-carboximidamide > 4.68 > 3.0315383323333327 > -3.98 > 1 > 1 > 5 > 1 > 18.158268884670502 > 12.521156703263957 > 97.54 > 138.53159999999997 > 6 > 1 > 4.47e-02 g/l > biotin > 0 $$$$