66870879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 26 26 27 27 25 29 10 15 31 11 15 14 36 37 25 42 43 28 44 45 29 46 47 12 13 14 11 13 16 17 18 30 16 19 32 21 25 20 33 23 24 22 29 22 34 35 26 38 27 39 28 40 28 41 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 7.7331 3.403 9.5453 9.5453 6.001 6.8671 14.1289 2.5369 6.8671 8.5991 8.5991 6.001 7.7331 6.8671 10.1289 7.7331 6.001 5.135 11.1289 4.269 5.135 4.269 11.6289 11.6289 6.8671 12.6289 12.6289 13.1289 3.403 7.7331 9.7379 7.7331 5.135 5.135 3.732 6.001 5.4641 11.3189 11.3189 12.9389 12.9389 7.404 6.3301 14.4389 14.4389 2 2.5369 0.905 -1.595 -0.2903 -1.8997 -2.095 2.405 -1.095 -0.095 -0.595 -0.595 -1.595 -0.095 -0.095 -1.595 -1.095 -2.095 0.905 -0.595 -1.095 -0.095 1.405 0.905 -1.961 -0.229 1.405 -1.961 -0.229 -1.095 -0.595 0.525 0.2991 -2.715 -1.215 2.025 1.215 -2.715 -1.785 -2.498 0.308 -2.498 0.308 2.715 2.715 -1.6319 -0.5581 -0.405 0.525 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 9 9 10 10 11 12 12 14 17 18 19 19 20 21 23 24 26 27 10 15 11 15 13 14 11 13 16 17 18 16 21 20 23 24 22 22 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 622 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003060C000000000005801F400001E00100000000C08819F0031D0B6C99000A8032772740082802DA512A00999213074D88868B2C0DDD1942508689002C8C9A71889C09EC8008240041200209001048008240040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]terephthalamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[6-amino-2-(4-aminophenyl)-3<I>H</I>-benzimidazol-5-yl]benzene-1,4-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-aminophenyl)-6-azanyl-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]terephthalamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18N6O2/c22-12-4-1-10(2-5-12)21-26-17-8-15(16(23)9-18(17)27-21)14-7-11(19(24)28)3-6-13(14)20(25)29/h1-9H,22-23H2,(H2,24,28)(H2,25,29)(H,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RGNJKLSJDWDDFY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.14912384 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=NC3=C(N2)C=C(C(=C3)N)C4=C(C=CC(=C4)C(=O)N)C(=O)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=NC3=C(N2)C=C(C(=C3)N)C4=C(C=CC(=C4)C(=O)N)C(=O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 167 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.14912384 29 0 0 0 0 0 0 0 1 -1