PC-Compounds ::= { { id { id cid 1602677 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 18, 18, 19, 19, 21, 21, 22, 22, 23 }, aid2 { 7, 14, 14, 33, 34, 17, 20, 6, 7, 9, 8, 11, 10, 10, 13, 12, 15, 17, 16, 24, 14, 20, 25, 26, 27, 28, 29, 30, 18, 19, 21, 31, 22, 32, 23, 35, 23, 36, 37 }, order { single, double, single, single, single, triple, triple, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 8, right 11, rtop 16, rbottom 24, parity same, type planar } }, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 70316, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 6721, 10, -3 }, { 3732, 10, -3 }, { 79939, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 65148, 10, -4 }, { 6721, 10, -3 }, { 55642, 10, -4 }, { 72591, 10, -4 }, { 2866, 10, -3 }, { 5358, 10, -3 }, { 70528, 10, -4 }, { 61023, 10, -4 }, { 73277, 10, -4 }, { 79939, 10, -4 }, { 86139, 10, -4 }, { 79939, 10, -4 }, { 4635, 10, -3 }, { 37881, 10, -4 }, { 35611, 10, -4 }, { 51028, 10, -4 }, { 78484, 10, -4 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 47687, 10, -4 }, { 75143, 10, -4 }, { 59745, 10, -4 } }, y { { -19925, 10, -4 }, { -19925, 10, -4 }, { -36983, 10, -4 }, { 5075, 10, -4 }, { -4925, 10, -4 }, { -1878, 10, -4 }, { -14925, 10, -4 }, { -9925, 10, -4 }, { 75, 10, -4 }, { -17972, 10, -4 }, { 7628, 10, -4 }, { -4925, 10, -4 }, { -9925, 10, -4 }, { -14925, 10, -4 }, { 8735, 10, -4 }, { 17413, 10, -4 }, { -27478, 10, -4 }, { 20519, 10, -4 }, { 24091, 10, -4 }, { 75, 10, -4 }, { 30304, 10, -4 }, { 33876, 10, -4 }, { 36983, 10, -4 }, { 8906, 10, -4 }, { -16125, 10, -4 }, { -9925, 10, -4 }, { -3725, 10, -4 }, { 11835, 10, -4 }, { 14105, 10, -4 }, { 5635, 10, -4 }, { 16379, 10, -4 }, { 22165, 10, -4 }, { -26125, 10, -4 }, { -16825, 10, -4 }, { 3223, 10, -3 }, { 38017, 10, -4 }, { 4305, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 9, 12, 16, 16, 18, 19, 21, 22 }, aid2 { 7, 14, 7, 9, 12, 14, 18, 19, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 635, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { 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 "2021.10.14" }, value binary '00000371C07B80000000000000000000000000000001000000003C40 0000000000004001C000001C00100000000C08811E0033B092481000B00726626400A280292100 2008982020449888A062C09191842008608002C8C82F1080400E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-2-amino-5-benzylidene-4,6-dimethyl-cyclopenta[b]pyrid ine-3,7-dicarbonitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-2-amino-4,6-dimethyl-5-(phenylmethylene)cyclopenta[b] pyridine-3,7-dicarbonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-2-amino-5-benzylidene-4,6-dimethylcyclopenta[b ]pyridine-3,7-dicarbonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-2-amino-5-benzylidene-4,6-dimethylcyclopenta[b]pyridi ne-3,7-dicarbonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-2-azanyl-4,6-dimethyl-5-(phenylmethylidene)cyclopenta [b]pyridine-3,7-dicarbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-2-amino-5-benzal-4,6-dimethyl-1-pyrindine-3,7-dicarbo nitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H14N4/c1-11-14(8-13-6-4-3-5-7-13)17-12(2)16(10 -21)19(22)23-18(17)15(11)9-20/h3-8H,1-2H3,(H2,22,23)/b14-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SFVOCPJKYNOLPR-ZSOIEALJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "298.121846464" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H14N4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "298.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=C(C1=CC3=CC=CC=C3)C(=C(C(=N2)N)C#N)C)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC\1=C(C2=C(/C1=C\C3=CC=CC=C3)C(=C(C(=N2)N)C#N)C)C#N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 865, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "298.121846464" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 20 } } }