PC-Compounds ::= { { id { id cid 6611956 }, 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 }, 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, c, h, h, 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, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 19, 6, 7, 10, 8, 9, 11, 12, 14, 18, 12, 19, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 12, 35, 36, 13, 37, 38, 16, 17, 15, 20, 19, 21, 22, 39, 23, 40, 41, 42, 43, 24, 44, 26, 45, 25, 46, 25, 47, 26, 48, 49, 50 }, order { 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, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 124603, 10, -4 }, { 115942, 10, -4 }, { 2, 10, 0 }, { 124603, 10, -4 }, { 2, 10, 0 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 102607, 10, -4 }, { 94637, 10, -4 }, { 115942, 10, -4 }, { 101913, 10, -4 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 129972, 10, -4 }, { 115942, 10, -4 }, { 14643, 10, -4 }, { 129972, 10, -4 }, { 14643, 10, -4 } }, y { { 2, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { 1, 10, 0 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5208, 10, -4 }, { -5, 10, -1 }, { 5208, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 162, 10, -2 }, { -81, 10, -2 }, { -2, 10, 0 }, { -262, 10, -2 }, { -2, 10, 0 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { 81, 10, -2 }, { -162, 10, -2 }, { -8329, 10, -4 }, { -81, 10, -2 }, { 8329, 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, 13, 13, 14, 14, 15, 15, 16, 17, 20, 21, 22, 23, 24 }, aid2 { 12, 14, 12, 19, 16, 17, 15, 20, 19, 21, 22, 23, 24, 26, 25, 25, 26 } } } } } }, 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 { 52, 10, 1 } }, { 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 3 }, { 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 4 }, { 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 81000000000000814000001E00000000000C08C1980433C083000000A802277274008200012502 000988011864C808603AC0DD91942188608000C8C9C71888008E00000000000200000000000000 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-[(4-benzylpiperazin-1-yl)methyl]-1-methyl-quinazolin-4-o ne" }, { 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 "1-methyl-2-[[4-(phenylmethyl)-1-piperazinyl]methyl]-4-quin azolinone" }, { 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-[(4-benzylpiperazin-1-yl)methyl]-1-methylquinazolin-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-[(4-benzylpiperazin-1-yl)methyl]-1-methylquinazolin-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 "1-methyl-2-[[4-(phenylmethyl)piperazin-1-yl]methyl]quinazo lin-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 "2-[(4-benzylpiperazino)methyl]-1-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/C21H24N4O/c1-23-19-10-6-5-9-18(19)21(26)22-20(23) 16-25-13-11-24(12-14-25)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZPIXLOYYFALTTC-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 { 22, 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 "348.19501140" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=CC=CC=C2C(=O)N=C1CN3CCN(CC3)CC4=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 "CN1C2=CC=CC=C2C(=O)N=C1CN3CCN(CC3)CC4=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 { 392, 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 "348.19501140" } }, count { heavy-atom 26, 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 } } }