PC-Compounds ::= { { id { id cid 69591923 }, 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, n, n, n, n, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 6, 7, 10, 8, 9, 34, 15, 17, 18, 14, 18, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 11, 13, 12, 35, 14, 15, 16, 36, 16, 37, 19, 38, 39, 20, 21, 22, 40, 41, 42, 23, 43, 24, 44, 25, 45, 25, 46, 47 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 7794, 10, -3 }, { 42639, 10, -4 }, { 25357, 10, -4 }, { 86601, 10, -4 }, { 7794, 10, -3 }, { 3396, 10, -3 }, { 42678, 10, -4 }, { 25319, 10, -4 }, { 34037, 10, -4 }, { 5128, 10, -3 }, { 60341, 10, -4 }, { 6928, 10, -3 }, { 5128, 10, -3 }, { 6928, 10, -3 }, { 7794, 10, -3 }, { 60341, 10, -4 }, { 95261, 10, -4 }, { 86601, 10, -4 }, { 103921, 10, -4 }, { 95261, 10, -4 }, { 103921, 10, -4 }, { 112581, 10, -4 }, { 112581, 10, -4 }, { 121242, 10, -4 }, { 121242, 10, -4 }, { 37927, 10, -4 }, { 29956, 10, -4 }, { 44821, 10, -4 }, { 48779, 10, -4 }, { 23176, 10, -4 }, { 19217, 10, -4 }, { 3007, 10, -3 }, { 3804, 10, -3 }, { 2, 10, 0 }, { 60412, 10, -4 }, { 45923, 10, -4 }, { 60412, 10, -4 }, { 91276, 10, -4 }, { 99246, 10, -4 }, { 98361, 10, -4 }, { 10063, 10, -3 }, { 92161, 10, -4 }, { 98552, 10, -4 }, { 112581, 10, -4 }, { 112581, 10, -4 }, { 126611, 10, -4 }, { 126611, 10, -4 } }, y { { -12536, 10, -4 }, { -2777, 10, -4 }, { -12844, 10, -4 }, { 2464, 10, -4 }, { 17464, 10, -4 }, { 2189, 10, -4 }, { -12777, 10, -4 }, { -2844, 10, -4 }, { -17811, 10, -4 }, { 2256, 10, -4 }, { -2883, 10, -4 }, { 2464, 10, -4 }, { 12672, 10, -4 }, { 12464, 10, -4 }, { -2536, 10, -4 }, { 17811, 10, -4 }, { -2536, 10, -4 }, { 12464, 10, -4 }, { 2464, 10, -4 }, { 17464, 10, -4 }, { 12464, 10, -4 }, { -2536, 10, -4 }, { 17464, 10, -4 }, { 2464, 10, -4 }, { 12464, 10, -4 }, { 6954, 10, -4 }, { 6923, 10, -4 }, { -18595, 10, -4 }, { -11677, 10, -4 }, { 2974, 10, -4 }, { -3944, 10, -4 }, { -22576, 10, -4 }, { -22545, 10, -4 }, { -15965, 10, -4 }, { -9082, 10, -4 }, { 15793, 10, -4 }, { 2401, 10, -3 }, { -7285, 10, -4 }, { -7285, 10, -4 }, { 12095, 10, -4 }, { 20564, 10, -4 }, { 22833, 10, -4 }, { 15564, 10, -4 }, { -8736, 10, -4 }, { 23664, 10, -4 }, { -636, 10, -4 }, { 15564, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 10, 10, 11, 12, 12, 13, 14, 19, 19, 21, 22, 23, 24 }, aid2 { 15, 18, 14, 18, 11, 13, 12, 14, 15, 16, 16, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 508, 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 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 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 '00000371E07BA0000000000000000000000000000000000000003C60 81000000000000814000001E00100000000C08C1980433C083C00000A802277274008200012502 000988811864C808603AC0DD91942188609600C8C9C71C88008E00008040000200000001008000 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 "3-benzyl-2-methyl-6-piperazin-1-yl-quinazolin-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-(phenylmethyl)-6-(1-piperazinyl)-4-quinazolinone" }, { 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-benzyl-2-methyl-6-piperazin-1-ylquinazolin-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 "3-benzyl-2-methyl-6-piperazin-1-ylquinazolin-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-(phenylmethyl)-6-piperazin-1-yl-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-benzyl-2-methyl-6-piperazino-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/C20H22N4O/c1-15-22-19-8-7-17(23-11-9-21-10-12-23) 13-18(19)20(25)24(15)14-16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SGZGYQOOAMTDPX-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 { 18, 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 "334.17936134" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H22N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "334.4" }, { 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=C(C=C(C=C2)N3CCNCC3)C(=O)N1CC4=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=C(C=C(C=C2)N3CCNCC3)C(=O)N1CC4=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 { 479, 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 "334.17936134" } }, count { heavy-atom 25, 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 } } }