PC-Compounds ::= { { id { id cid 70854200 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 15, 14, 15, 36, 8, 19, 5, 6, 29, 30, 7, 31, 32, 8, 9, 10, 12, 10, 15, 16, 33, 13, 17, 18, 34, 21, 22, 14, 20, 23, 19, 35, 37, 38, 39, 40, 41, 42, 43, 24, 44, 26, 45, 27, 46, 25, 47, 25, 48, 49, 28, 50, 28, 51, 52 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 63408, 10, -4 }, { 80727, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 97931, 10, -4 }, { 3732, 10, -3 }, { 89213, 10, -4 }, { 80611, 10, -4 }, { 72125, 10, -4 }, { 81301, 10, -4 }, { 106532, 10, -4 }, { 98046, 10, -4 }, { 81301, 10, -4 }, { 89098, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71894, 10, -4 }, { 8038, 10, -3 }, { 71778, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 54641, 10, -4 }, { 92598, 10, -4 }, { 86659, 10, -4 }, { 86132, 10, -4 }, { 109694, 10, -4 }, { 111866, 10, -4 }, { 103371, 10, -4 }, { 91847, 10, -4 }, { 98118, 10, -4 }, { 104246, 10, -4 }, { 86659, 10, -4 }, { 94431, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 66561, 10, -4 }, { 80308, 10, -4 }, { 66373, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 10024, 10, -4 }, { 10224, 10, -4 }, { -25568, 10, -4 }, { -5222, 10, -4 }, { -10222, 10, -4 }, { -10222, 10, -4 }, { -20222, 10, -4 }, { -20222, 10, -4 }, { -4875, 10, -4 }, { -25222, 10, -4 }, { 20424, 10, -4 }, { -25222, 10, -4 }, { 25323, 10, -4 }, { 20223, 10, -4 }, { 5124, 10, -4 }, { -10014, 10, -4 }, { 25523, 10, -4 }, { 10424, 10, -4 }, { -2043, 10, -3 }, { 35322, 10, -4 }, { -20222, 10, -4 }, { -35222, 10, -4 }, { 25123, 10, -4 }, { 40222, 10, -4 }, { 35122, 10, -4 }, { -25222, 10, -4 }, { -40222, 10, -4 }, { -35222, 10, -4 }, { -472, 10, -4 }, { -472, 10, -4 }, { -4396, 10, -4 }, { -11298, 10, -4 }, { -31422, 10, -4 }, { 17262, 10, -4 }, { -6893, 10, -4 }, { 7186, 10, -4 }, { 2019, 10, -3 }, { 28685, 10, -4 }, { 30856, 10, -4 }, { 10352, 10, -4 }, { 4225, 10, -4 }, { 10496, 10, -4 }, { -23551, 10, -4 }, { 38484, 10, -4 }, { -14022, 10, -4 }, { -38322, 10, -4 }, { 21961, 10, -4 }, { 46422, 10, -4 }, { 3816, 10, -3 }, { -22122, 10, -4 }, { -46422, 10, -4 }, { -38322, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 9, 12, 12, 13, 13, 14, 16, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 8, 19, 8, 9, 16, 21, 22, 14, 20, 23, 19, 24, 26, 27, 25, 25, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 563, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B20000000000000000000000000000000000000003C60 8100000000000081D000001E00100000000D08C19E043EC092C81000A803357754008280203502 2008D8213864D8082072C09591842108609400C8C9871C88C08E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-isopropylphenyl)-7-phenyl-5,6-dihydroquinoline-4-carb oxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-phenyl-N-(2-propan-2-ylphenyl)-5,6-dihydroquinoline-4-ca rboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-phenyl-N-(2-propan-2-ylphenyl)-5,6-dihydroquinoli ne-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-phenyl-N-(2-propan-2-ylphenyl)-5,6-dihydroquinoline-4-ca rboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-phenyl-N-(2-propan-2-ylphenyl)-5,6-dihydroquinoline-4-ca rboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-o-cumenyl-7-phenyl-5,6-dihydroquinoline-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H24N2O/c1-17(2)20-10-6-7-11-23(20)27-25(28)22- 14-15-26-24-16-19(12-13-21(22)24)18-8-4-3-5-9-18/h3-11,14-17H,12-13H2,1-2H3,(H ,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CXSGECGJOWSIBP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.188863393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H24N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=CC=CC=C1NC(=O)C2=C3CCC(=CC3=NC=C2)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=CC=CC=C1NC(=O)C2=C3CCC(=CC3=NC=C2)C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.188863393" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }