60652 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 17 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 18 19 19 20 21 22 18 6 16 17 11 21 31 12 21 17 20 7 8 23 9 10 14 15 11 24 13 25 12 13 26 18 27 19 28 20 29 30 22 22 32 33 34 35 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 6 2 7 8 23 3 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 2 5.4641 9.0084 9.0084 5.9641 5.4641 6.3301 4.5981 7.1962 6.3301 8.0622 8.0622 7.1962 3.732 4.5981 4.6551 6.2731 2.866 3.732 4.9641 9.592 2.866 5.4641 7.1962 5.7932 7.1962 3.732 5.135 4.0654 6.8628 9.201 3.732 4.5997 10.212 2.3291 -0.2694 0.7306 -0.4647 -2.0742 2.2694 -0.2694 -0.7694 -0.7694 -0.2694 -1.7694 -0.7694 -1.7694 -2.2694 -0.2694 -1.7694 1.3184 1.3184 -0.7694 -2.2694 2.2694 -1.2694 -1.7694 -0.8894 0.3506 -2.0794 -2.8894 0.3506 -2.0794 1.1268 1.1268 0.1246 -2.8894 2.771 -1.2694 -2.0794 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 11 12 14 15 16 18 19 16 17 11 21 12 21 17 20 8 9 10 14 15 11 13 12 13 18 19 20 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B8000040000000000000000000000000162C0000030600000000000005801FC00001C02100000000C2AC11E243DD0B7CD9000A0033467640082802DB117A009D9A03876988868A2C19B91942008689002C8C8271080C00E0800006000000020100000C000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(3-chlorophenyl)-imidazol-1-yl-methyl]-1H-benzimidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(3-chlorophenyl)-(1-imidazolyl)methyl]-1H-benzimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1<I>H</I>-benzimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1H-benzimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(3-chlorophenyl)-imidazol-1-yl-methyl]-1H-benzimidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(3-chlorophenyl)-imidazol-1-yl-methyl]-1H-benzimidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UGFHIPBXIWJXNA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.0828741 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H13ClN4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.0828741 22 1 0 1 0 0 0 0 1 -1