9924495 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 6 6 6 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 7 7 9 11 12 25 27 7 8 10 8 9 12 28 29 13 14 15 16 17 18 27 19 30 20 31 21 32 24 33 22 34 22 35 23 36 23 37 38 39 26 40 26 41 42 2 1 1 1 1 2 3 1 2 1 1 2 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 3.732 5.4641 7.1962 5.4641 4.5981 6.3301 4.5981 5.4641 6.3301 3.732 5.4641 7.1962 3.732 2.866 4.5981 6.3301 8.0622 2.866 2 4.5981 6.3301 2 5.4641 8.9282 8.0622 8.9282 4.5981 5.4641 6.8671 2.866 4.0611 6.8671 8.0622 2.866 1.4631 4.0611 6.8671 1.4631 5.4641 9.4651 8.0622 9.4651 -0.5 -0.5 2.5 3.5 1 1 0 1.5 0 1.5 -1.5 1.5 2.5 1 -2 -2 1 3 1.5 -3 -3 2.5 -3.5 1.5 3 2.5 3 2.12 -0.31 0.38 -1.69 -1.69 0.38 3.62 1.19 -3.31 -3.31 2.81 -4.12 1.19 3.62 2.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 6 6 10 10 11 11 12 13 14 15 16 17 18 19 20 21 24 25 7 9 12 25 7 8 8 9 13 14 15 16 17 18 19 20 21 24 22 22 23 23 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371C07B20000000000000000000000000000000000000003C608100000000000001D000001E00000000000C08C19E043CC093081000B80735775400A2802031022008D8213864D808A0F2C09591842008608600C8C98F1888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-oxo-1-phenyl-5-(2-pyridyl)-3-pyridyl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-oxo-1-phenyl-5-(2-pyridinyl)-3-pyridinyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-oxo-1-phenyl-5-pyridin-2-ylpyridin-3-yl)benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-oxo-1-phenyl-5-pyridin-2-ylpyridin-3-yl)benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-oxidanylidene-1-phenyl-5-pyridin-2-yl-pyridin-3-yl)benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-keto-1-phenyl-5-(2-pyridyl)-3-pyridyl]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PRMWGUBFXWROHD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.121512110 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H15N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.121512110 27 0 0 0 0 0 0 0 1 1