PC-Compounds ::= { { id { id cid 31574472 }, 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, 53 }, element { o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 16, 23, 10, 10, 11, 12, 15, 13, 14, 16, 17, 20, 42, 17, 23, 19, 31, 46, 24, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 17, 40, 41, 18, 19, 21, 25, 22, 26, 24, 43, 23, 28, 27, 27, 44, 29, 45, 47, 30, 48, 30, 49, 50, 51, 52, 53 }, order { double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, 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, double, single, double, single, single, single, single, single, single, double, single, 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, 53 }, conformers { { x { { 98622, 10, -4 }, { 4666, 10, -3 }, { 124603, 10, -4 }, { 107282, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 38, 10, -1 }, { 107282, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 29061, 10, -4 }, { 124603, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 124603, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 4666, 10, -3 }, { 101913, 10, -4 }, { 129972, 10, -4 }, { 29132, 10, -4 }, { 110573, 10, -4 }, { 129972, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 127703, 10, -4 }, { 129972, 10, -4 }, { 121503, 10, -4 } }, y { { 2, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -10347, 10, -4 }, { -5, 10, -1 }, { 10347, 10, -4 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { 25, 10, -1 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -162, 10, -2 }, { -81, 10, -2 }, { 81, 10, -2 }, { -16546, 10, -4 }, { 231, 10, -2 }, { -81, 10, -2 }, { 16546, 10, -4 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { 19631, 10, -4 }, { 281, 10, -2 }, { 30369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 18, 18, 19, 20, 20, 21, 22, 22, 24, 25, 26, 28, 29 }, aid2 { 17, 20, 17, 23, 19, 21, 25, 22, 26, 24, 23, 28, 27, 27, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 73, 10, 1 } }, { 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 6 }, { 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 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 '00000371E07BB8000000000000000000000000000000000000003C60 81000000000000814000001E00140000000C08C1980433C083D04000A902277277008200012502 002988811864CA08603AC0DD91942188609600C8C9C71C88008E00008040000200000001008000 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-[[4-[2-(methylamino)-5-nitro-benzoyl]piperazin-1-yl]meth yl]-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 "2-[[4-[[2-(methylamino)-5-nitrophenyl]-oxomethyl]-1-pipera zinyl]methyl]-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 "2-[[4-[2-(methylamino)-5-nitrobenzoyl]piperazin-1-yl]methy l]-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 "2-[[4-[2-(methylamino)-5-nitrobenzoyl]piperazin-1-yl]methy l]-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 "2-[[4-[2-(methylamino)-5-nitro-phenyl]carbonylpiperazin-1- yl]methyl]-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-[[4-[2-(methylamino)-5-nitro-benzoyl]piperazino]methyl]- 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/C21H22N6O4/c1-22-17-7-6-14(27(30)31)12-16(17)21(2 9)26-10-8-25(9-11-26)13-19-23-18-5-3-2-4-15(18)20(28)24-19/h2-7,12,22H,8-11,13 H2,1H3,(H,23,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VOROYRZBNVVDOT-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 { 21, 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 "422.17025320" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H22N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)CC3=NC(=O)C4=C C=CC=C4N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)CC3=NC(=O)C4=C C=CC=C4N3" }, { 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 { 123, 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 "422.17025320" } }, count { heavy-atom 31, 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 } } }