PC-Compounds ::= { { id { id cid 44447403 }, 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 }, 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, 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, 5, 5, 6, 6, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24 }, aid2 { 9, 7, 9, 25, 23, 24, 5, 6, 10, 8, 9, 7, 12, 13, 11, 14, 18, 19, 17, 20, 15, 26, 16, 27, 21, 28, 16, 29, 30, 22, 31, 23, 32, 24, 33, 34, 35, 36, 22, 37, 38, 39, 40 }, order { double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 58612, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 86671, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 66441, 10, -4 }, { 72641, 10, -4 }, { 78841, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 } }, y { { -219, 10, -2 }, { -219, 10, -2 }, { 281, 10, -2 }, { -19, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { -169, 10, -2 }, { -19, 10, -2 }, { -169, 10, -2 }, { 81, 10, -2 }, { -69, 10, -2 }, { -1553, 10, -4 }, { -22247, 10, -4 }, { 81, 10, -2 }, { -6692, 10, -4 }, { -17108, 10, -4 }, { -19, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { -169, 10, -2 }, { 131, 10, -2 }, { 81, 10, -2 }, { 231, 10, -2 }, { 231, 10, -2 }, { -281, 10, -2 }, { 4646, 10, -4 }, { -28446, 10, -4 }, { 112, 10, -2 }, { -3571, 10, -4 }, { -20229, 10, -4 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -169, 10, -2 }, { -231, 10, -2 }, { -169, 10, -2 }, { 193, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 10, 10, 11, 12, 13, 14, 15, 17, 18, 19, 21 }, aid2 { 7, 9, 23, 24, 5, 6, 9, 7, 12, 13, 11, 14, 18, 19, 17, 15, 16, 21, 16, 22, 23, 24, 22 } } } } } }, 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 { 506, 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 2 }, { 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 2 }, { 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 '00000371E07B20000000000000000000000000000000000000003C60 8100000000000081D000001E00100000000C08C19A043EC092C81000A802357754008280203102 2008D8213864D8082072C09591842008609400C8C9071888C08E80000000001200000000000000 240000000000000000'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 "3-(o-tolyl)-4-(4-pyridyl)-1H-quinolin-2-one" }, { 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 "3-(2-methylphenyl)-4-pyridin-4-yl-1H-quinolin-2-one" }, { 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 "3-(2-methylphenyl)-4-pyridin-4-yl-1H-quinolin-2-one" }, { 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 "3-(2-methylphenyl)-4-pyridin-4-yl-1H-quinolin-2-one" }, { 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 "3-(2-methylphenyl)-4-pyridin-4-yl-1H-quinolin-2-one" }, { 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 "3-(o-tolyl)-4-(4-pyridyl)carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H16N2O/c1-14-6-2-3-7-16(14)20-19(15-10-12-22-1 3-11-15)17-8-4-5-9-18(17)23-21(20)24/h2-13H,1H3,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MGQQSPMZALACBL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 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 "312.126263138" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H16N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "312.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=CC=C1C2=C(C3=CC=CC=C3NC2=O)C4=CC=NC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=CC=C1C2=C(C3=CC=CC=C3NC2=O)C4=CC=NC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "312.126263138" } }, count { heavy-atom 24, 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 } } }