60427325 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 8 8 8 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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 20 22 22 23 24 24 25 26 27 27 27 28 28 28 23 27 25 28 21 8 10 11 9 11 10 20 15 21 37 9 12 14 13 29 17 30 16 31 19 32 16 20 33 19 34 21 22 24 35 36 23 38 25 26 39 26 40 41 42 43 44 45 46 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 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 6.1851 8.1421 7.5673 4.6783 4.6783 5.9674 5.9209 3.732 3.732 4.9889 5.2619 2.866 4.3211 2.866 5.6103 4.6318 2 7.2101 2 6.2781 6.8994 6.5422 6.8529 8.1886 7.8314 8.4993 6.4957 9.1206 5.8819 2.866 3.7144 2.866 4.2177 1.4631 1.4631 6.8848 5.5069 5.9356 8.6027 9.1059 7.085 6.6883 5.9064 9.2484 9.7272 8.9927 4.1261 4.5385 -0.0079 -3.2719 -4.8813 -2.1151 0.5302 -3.5766 -4.5766 -2.3213 -4.0766 -3.0766 -1.577 -5.0766 -0.4203 -0.6265 -3.5766 1.687 -4.5766 -1.1646 0.7364 2.4313 3.3818 1.8932 3.588 2.8437 5.0766 4.7447 -4.0766 -2.4566 -1.7049 -5.6966 -0.1651 -3.2666 -4.8866 -1.0368 0.9917 2.3034 1.4317 2.9716 4.884 5.6659 5.2692 4.1381 4.8726 5.3514 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 8 8 9 10 12 13 14 15 15 17 18 18 22 23 24 25 8 11 9 11 10 20 9 12 14 13 17 16 19 16 20 19 22 24 23 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 534 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C608000000000005801FC00001E00100000000C0CC19E063FF6B7CC1400A8033777740082882D3532A009D8213EFCD88D6EF2C4BD9B94312A6CD413CAE9A7BADC12CE20000100000040204000020000008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-(benzimidazol-1-yl)-3-pyridyl]-3,4-dimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-(1-benzimidazolyl)-3-pyridinyl]-3,4-dimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[6-(benzimidazol-1-yl)pyridin-3-yl]-3,4-dimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-(benzimidazol-1-yl)pyridin-3-yl]-3,4-dimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-(benzimidazol-1-yl)pyridin-3-yl]-3,4-dimethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-(benzimidazol-1-yl)-3-pyridyl]-3,4-dimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18N4O3/c1-27-18-9-7-14(11-19(18)28-2)21(26)24-15-8-10-20(22-12-15)25-13-23-16-5-3-4-6-17(16)25/h3-13H,1-2H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JUOULJSGWUSXAJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.13789045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C(=O)NC2=CN=C(C=C2)N3C=NC4=CC=CC=C43)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C(=O)NC2=CN=C(C=C2)N3C=NC4=CC=CC=C43)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.13789045 28 0 0 0 0 0 0 0 1 -1