PC-Compounds ::= { { id { id cid 53382809 }, atoms { aid { 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, 53 }, element { o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 16, 26, 16, 25, 27, 11, 12, 13, 11, 37, 38, 19, 8, 9, 10, 33, 12, 16, 11, 19, 14, 15, 34, 17, 18, 20, 35, 21, 36, 23, 39, 24, 40, 22, 41, 22, 42, 43, 25, 44, 25, 45, 46, 47, 48, 28, 29, 30, 49, 31, 50, 32, 51, 32, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, triple, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 33, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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, 53 }, conformers { { x { { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 23291, 10, -4 }, { 2866, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 } }, y { { 2, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { 5, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { -5, 10, 0 }, { -4, 10, 0 }, { -55, 10, -1 }, { -5, 10, 0 }, { 281, 10, -2 }, { 69, 10, -2 }, { 369, 10, -2 }, { 369, 10, -2 }, { 81, 10, -2 }, { -12, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 612, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { 19631, 10, -4 }, { 281, 10, -2 }, { 30369, 10, -4 }, { -288, 10, -2 }, { -531, 10, -2 }, { -369, 10, -2 }, { -612, 10, -2 }, { -531, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 10, 10, 13, 13, 14, 15, 17, 18, 20, 21, 23, 24, 27, 27, 28, 29, 30, 31 }, aid2 { 10, 14, 15, 17, 18, 20, 21, 23, 24, 22, 22, 25, 25, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 775, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000000000000003060 C1000000000000015000001E00100000000D0CC1980633CE83400400980624D64800A208002122 000888010E6CC88CA632C4B19B863828E4C01348E8EFB8C8E08E80400000000000000080000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 6-amino-5-cyano-1-(4-phenoxyphenyl)-4-phenyl-4H-pyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-amino-5-cyano-1-(4-phenoxyphenyl)-4-phenyl-4H-pyridine-3 -carboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 6-amino-5-cyano-1-(4-phenoxyphenyl)-4-phenyl-4H-pyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 6-amino-5-cyano-1-(4-phenoxyphenyl)-4-phenyl-4H-pyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 6-azanyl-5-cyano-1-(4-phenoxyphenyl)-4-phenyl-4H-pyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-amino-5-cyano-1-(4-phenoxyphenyl)-4-phenyl-4H-pyridine-3 -carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H21N3O3/c1-31-26(30)23-17-29(25(28)22(16-27)24 (23)18-8-4-2-5-9-18)19-12-14-21(15-13-19)32-20-10-6-3-7-11-20/h2-15,17,24H,28H 2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WUBFEWAYUGZSHA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.15829154" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H21N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1=CN(C(=C(C1C2=CC=CC=C2)C#N)N)C3=CC=C(C=C3)OC4=CC= CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1=CN(C(=C(C1C2=CC=CC=C2)C#N)N)C3=CC=C(C=C3)OC4=CC= CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 886, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.15829154" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }