PC-Compounds ::= { { id { id cid 60417275 }, 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 }, element { 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 16, 6, 7, 10, 6, 11, 31, 16, 20, 41, 9, 27, 8, 28, 29, 13, 14, 30, 15, 16, 12, 12, 18, 19, 32, 33, 34, 35, 36, 37, 17, 38, 20, 23, 21, 39, 22, 40, 24, 22, 42, 43, 25, 44, 26, 45, 26, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 4, bottom 9, below 27, 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 }, conformers { { x { { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 90241, 10, -4 }, { 90241, 10, -4 }, { 99301, 10, -4 }, { 99301, 10, -4 }, { 55321, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 75741, 10, -4 }, { 7801, 10, -3 }, { 69541, 10, -4 }, { 58421, 10, -4 }, { 49951, 10, -4 }, { 52221, 10, -4 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 90169, 10, -4 }, { 90169, 10, -4 }, { 104659, 10, -4 }, { 104659, 10, -4 } }, y { { 231, 10, -2 }, { -219, 10, -2 }, { 81, 10, -2 }, { -69, 10, -2 }, { -219, 10, -2 }, { -19, 10, -2 }, { 131, 10, -2 }, { 231, 10, -2 }, { -69, 10, -2 }, { 131, 10, -2 }, { -19, 10, -2 }, { 81, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { -19, 10, -2 }, { -169, 10, -2 }, { -69, 10, -2 }, { -7247, 10, -4 }, { 13447, 10, -4 }, { -169, 10, -2 }, { -2108, 10, -4 }, { 8308, 10, -4 }, { -1553, 10, -4 }, { -22247, 10, -4 }, { -6692, 10, -4 }, { -17108, 10, -4 }, { -81, 10, -2 }, { 7274, 10, -4 }, { 14177, 10, -4 }, { 293, 10, -2 }, { -131, 10, -2 }, { 22731, 10, -4 }, { 312, 10, -2 }, { 33469, 10, -4 }, { 33469, 10, -4 }, { 312, 10, -2 }, { 22731, 10, -4 }, { 43, 10, -2 }, { -13446, 10, -4 }, { 19646, 10, -4 }, { -281, 10, -2 }, { -5229, 10, -4 }, { 11429, 10, -4 }, { 4646, 10, -4 }, { -28446, 10, -4 }, { -3571, 10, -4 }, { -20229, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 9, 9, 11, 11, 12, 15, 17, 17, 18, 19, 20, 21, 23, 24, 25 }, aid2 { 16, 20, 9, 15, 16, 12, 18, 19, 17, 20, 23, 21, 22, 24, 22, 25, 26, 26 } } } } } }, 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 { 6, 10, 2 } }, { 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 3 }, { 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 2 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 81000000000000B14000001E00100000000D08C1980433C083C000008802255250008200002502 000888810864C888203AC0D591842188689702C8C9E71888008E00000000000200000000000000 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 "3-isobutyl-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazoli n-4-one" }, { 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 "3-(2-methylpropyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroq uinazolin-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2-methylpropyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-d ihydroquinazolin-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2-methylpropyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroq uinazolin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2-methylpropyl)-2-(2-oxidanylidene-1H-quinolin-3-yl)-1, 2-dihydroquinazolin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-isobutyl-2-(2-keto-1H-quinolin-3-yl)-1,2-dihydroquinazol in-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H21N3O2/c1-13(2)12-24-19(22-18-10-6-4-8-15(18) 21(24)26)16-11-14-7-3-5-9-17(14)23-20(16)25/h3-11,13,19,22H,12H2,1-2H3,(H,23,2 5)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FGWSJOSFQVYRAK-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 { 35, 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 "347.16337692" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H21N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CN1C(NC2=CC=CC=C2C1=O)C3=CC4=CC=CC=C4NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CN1C(NC2=CC=CC=C2C1=O)C3=CC4=CC=CC=C4NC3=O" }, { 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 { 614, 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 "347.16337692" } }, count { heavy-atom 26, 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 } } }