PC-Compounds ::= { { id { id cid 69552602 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 8, 17, 5, 6, 8, 6, 10, 32, 7, 28, 29, 12, 11, 30, 31, 9, 10, 13, 14, 15, 16, 17, 18, 19, 33, 20, 34, 22, 35, 23, 36, 24, 25, 37, 20, 38, 39, 22, 23, 27, 40, 41, 26, 42, 26, 43, 44, 45, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 3, lbottom 4, right 12, rtop 17, rbottom 18, parity any, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 81301, 10, -4 }, { 67272, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 95331, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 101722, 10, -4 }, { 103991, 10, -4 }, { 95522, 10, -4 } }, y { { 125, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 2847, 10, -4 }, { -17847, 10, -4 }, { 125, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -2292, 10, -4 }, { -12708, 10, -4 }, { 275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { -237, 10, -2 }, { 9046, 10, -4 }, { -24046, 10, -4 }, { 63, 10, -2 }, { 306, 10, -2 }, { -63, 10, -2 }, { 829, 10, -4 }, { -15829, 10, -4 }, { 144, 10, -2 }, { 387, 10, -2 }, { -387, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 }, { 27131, 10, -4 }, { 356, 10, -2 }, { 37869, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 9, 9, 10, 11, 11, 13, 14, 15, 16, 19, 21, 21 }, aid2 { 12, 10, 13, 14, 15, 16, 19, 20, 22, 23, 20, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 683, 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 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 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 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 81000000000000B14000001E00100000000C0CC1980433C083C000008802A55250008200002502 000888010864C888203AC0D591842188689702C8C9E71888C08E40000000000200008000000000 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 "2-(6-oxocyclohexa-2,4-dien-1-ylidene)-3-[2-(p-tolyl)ethyl] -1H-quinazolin-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-(4-methylphenyl)ethyl]-2-(6-oxo-1-cyclohexa-2,4-dieny lidene)-1H-quinazolin-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-(4-methylphenyl)ethyl]-2-(6-oxocyclohexa-2,4-dien-1-y lidene)-1H-quinazolin-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-(4-methylphenyl)ethyl]-2-(6-oxocyclohexa-2,4-dien-1-y lidene)-1H-quinazolin-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-(4-methylphenyl)ethyl]-2-(6-oxidanylidenecyclohexa-2, 4-dien-1-ylidene)-1H-quinazolin-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 "2-(6-ketocyclohexa-2,4-dien-1-ylidene)-3-[2-(p-tolyl)ethyl ]-1H-quinazolin-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/C23H20N2O2/c1-16-10-12-17(13-11-16)14-15-25-22(19 -7-3-5-9-21(19)26)24-20-8-4-2-6-18(20)23(25)27/h2-13,24H,14-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FOYCKGITTFIZCF-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 { 45, 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 "356.152477885" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H20N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "356.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)CCN2C(=C3C=CC=CC3=O)NC4=CC=CC=C4C2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)CCN2C(=C3C=CC=CC3=O)NC4=CC=CC=C4C2=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 { 494, 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 "356.152477885" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }