5702307 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 48 49 50 51 52 8 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 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 8 1 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 26 27 27 28 28 30 30 31 31 32 32 33 33 34 14 15 23 8 8 9 10 35 9 12 11 23 38 29 11 12 16 13 18 14 36 19 17 20 21 37 24 25 22 39 20 40 41 22 42 43 26 27 44 28 45 30 31 29 46 29 47 32 48 33 49 34 50 34 51 52 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 11 7 9 13 14 36 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 48 49 50 51 52 8.3497 5.2619 13.4503 12.4323 4.6783 4.6783 6.7619 12.5368 5.2619 3.732 6.2619 3.732 6.7619 7.7619 9.3007 2.866 10.1097 2.866 8.3497 9.3007 2 2 6.2619 11.0233 10.0052 6.7619 11.8323 10.8142 11.7278 7.7619 6.2619 8.2619 6.7619 7.7619 4.8709 6.4519 2.866 7.3819 2.866 8.1581 9.8023 1.4631 1.4631 11.0881 9.4388 12.3987 10.7494 8.0719 5.6419 8.8819 6.4519 8.0719 1.3846 -0.4045 -0.2508 -1.6521 2.1323 0.5228 0.4615 -0.6576 1.3275 1.8275 1.3275 0.8275 2.1936 2.1936 1.6936 2.3275 1.1058 0.3275 3.0026 2.6936 1.8275 0.8275 -0.4045 1.5125 0.1113 -1.2705 0.9247 -0.4765 -0.0698 -1.2705 -2.1366 -2.1366 -3.0026 -3.0026 2.7216 2.7305 2.9475 0.4615 -0.2925 3.5922 3.058 2.1375 0.5175 2.1291 -0.1409 1.1769 -1.0931 -0.7336 -2.1366 -2.1366 -3.5395 -3.5395 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 10 10 12 14 15 16 17 17 18 19 21 24 25 26 26 27 28 30 31 32 33 14 15 9 10 9 12 12 16 18 19 20 21 24 25 22 20 22 27 28 30 31 29 29 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 754 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000001624000003060C000000000005801FC00001E00140000000C0C819F0031D4B6D9D440A903A772770082882DA532A0299921367CDA8C6EB2C4BD9B963928ECD413C8E9E798D9F19E08000000000000201000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-1-(1H-benzimidazol-2-yl)-2-[5-(4-nitrophenyl)-2-furyl]vinyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-1-(1H-benzimidazol-2-yl)-2-[5-(4-nitrophenyl)-2-furanyl]ethenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(<I>Z</I>)-1-(1<I>H</I>-benzimidazol-2-yl)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-1-(1H-benzimidazol-2-yl)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-1-(1H-benzimidazol-2-yl)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-1-(1H-benzimidazol-2-yl)-2-[5-(4-nitrophenyl)-2-furyl]vinyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H18N4O4/c31-26(18-6-2-1-3-7-18)29-23(25-27-21-8-4-5-9-22(21)28-25)16-20-14-15-24(34-20)17-10-12-19(13-11-17)30(32)33/h1-16H,(H,27,28)(H,29,31)/b23-16- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CLWQFKQAPJVEIP-KQWNVCNZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.13280507 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H18N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)NC(=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])C4=NC5=CC=CC=C5N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])/C4=NC5=CC=CC=C5N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 117 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.13280507 34 0 0 0 1 1 0 0 1 -1