6018993 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 8 7 7 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 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 9 18 20 19 21 5 6 22 23 7 24 25 8 26 27 9 10 9 11 12 28 13 29 14 16 15 17 18 30 19 31 20 32 21 33 34 35 36 37 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 7 5 9 10 12 28 1 1 8 6 9 11 13 29 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 2.866 7.1962 2.866 5.4641 5.4641 4.5981 4.5981 3.732 3.732 4.5981 2.866 5.4641 2.866 5.4641 2 6.3301 3.732 6.3301 2 7.1962 3.732 5.6762 6.0747 6.0747 5.6762 4.1996 4.9966 4.0611 2.3291 4.9272 1.4631 6.3301 4.269 6.3301 1.4631 7.7331 4.269 1 3.5 -4 -0.5 0.5 -1 1 -0.5 0.5 2 -1 2.5 -2 3.5 -2.5 2 -2.5 4 -3.5 2.5 -3.5 -1.0826 -0.3923 0.3923 1.0826 -1.475 -1.475 2.31 -0.69 3.81 -2.19 1.38 -2.19 4.62 -3.81 2.19 -3.81 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 12 12 13 13 14 15 16 17 18 20 19 21 14 16 15 17 18 19 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 389 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003C588000000000000001E000001E00000000000C04C19A043C8092081000A802B077440082802031022008D8213864D8082072C09191842008608000C8C9871808000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,6E)-2,6-bis(4-pyridylmethylene)cyclohexanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,6E)-2,6-bis(pyridin-4-ylmethylidene)-1-cyclohexanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,6<I>E</I>)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,6E)-2,6-bis(4-pyridylmethylene)cyclohexanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16N2O/c21-18-16(12-14-4-8-19-9-5-14)2-1-3-17(18)13-15-6-10-20-11-7-15/h4-13H,1-3H2/b16-12+,17-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CYVVJSKZRBZHAV-UNZYHPAISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.126263138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(=CC2=CC=NC=C2)C(=O)C(=CC3=CC=NC=C3)C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C/C(=C\C2=CC=NC=C2)/C(=O)/C(=C/C3=CC=NC=C3)/C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.126263138 21 0 0 0 2 2 0 0 1 -1