PC-Compounds ::= { { id { id cid 51042915 }, 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 }, element { o, o, n, 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, 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, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 17, 7, 8, 11, 9, 10, 12, 13, 16, 17, 16, 19, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 13, 14, 15, 36, 37, 20, 38, 21, 39, 23, 18, 19, 24, 25, 22, 40, 22, 41, 45, 42, 43, 44, 26, 46, 27, 47, 27, 48, 49 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 72641, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 75196, 10, -4 }, { 79181, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 101913, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 129972, 10, -4 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 129972, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 19827, 10, -4 }, { -5173, 10, -4 }, { 4827, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { 24827, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { -10173, 10, -4 }, { 4827, 10, -4 }, { 9827, 10, -4 }, { -10173, 10, -4 }, { 4827, 10, -4 }, { -20173, 10, -4 }, { -5173, 10, -4 }, { 19827, 10, -4 }, { 4827, 10, -4 }, { 9827, 10, -4 }, { 19827, 10, -4 }, { -25173, 10, -4 }, { -10173, 10, -4 }, { -20173, 10, -4 }, { 24827, 10, -4 }, { 448, 10, -3 }, { 25173, 10, -4 }, { 9619, 10, -4 }, { 20035, 10, -4 }, { -4097, 10, -4 }, { -10999, 10, -4 }, { 14576, 10, -4 }, { 14576, 10, -4 }, { -14923, 10, -4 }, { -14923, 10, -4 }, { 375, 10, -3 }, { 10653, 10, -4 }, { 77, 10, -4 }, { 77, 10, -4 }, { -23273, 10, -4 }, { 1027, 10, -4 }, { -31373, 10, -4 }, { -7073, 10, -4 }, { 19457, 10, -4 }, { 27927, 10, -4 }, { 30196, 10, -4 }, { -23273, 10, -4 }, { -172, 10, -3 }, { 31373, 10, -4 }, { 6498, 10, -4 }, { 23156, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 12, 12, 14, 15, 17, 18, 18, 19, 20, 21, 24, 25, 26 }, aid2 { 16, 17, 16, 19, 14, 15, 20, 21, 18, 19, 24, 25, 22, 22, 26, 27, 27 } } } } } }, 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 { 591, 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 0 }, { 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 3 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C60 81000000000000814000001E00000000000C08C1980433C083000000A802277274008200012502 000988019864C808603AC0DDB1942188608600C8C9C71888008E00000000000200000000000000 040000000000000000'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 "2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]quinazol in-4-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 "2-methyl-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-4-quina zolinone" }, { 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 "2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]quinazol in-4-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 "2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]quinazol in-4-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 "2-methyl-3-[2-oxidanylidene-2-(4-phenylpiperazin-1-yl)ethy l]quinazolin-4-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-[2-keto-2-(4-phenylpiperazino)ethyl]-2-methyl-quinazolin -4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H22N4O2/c1-16-22-19-10-6-5-9-18(19)21(27)25(16 )15-20(26)24-13-11-23(12-14-24)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GWZHXOWCYSEOJG-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.17427596" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H22N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=CC=CC=C2C(=O)N1CC(=O)N3CCN(CC3)C4=CC=CC=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=NC2=CC=CC=C2C(=O)N1CC(=O)N3CCN(CC3)C4=CC=CC=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 { 562, 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 "362.17427596" } }, count { heavy-atom 27, 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 } } }