PC-Compounds ::= { { id { id cid 56944106 }, 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, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 6, 7, 10, 8, 9, 11, 12, 15, 19, 19, 22, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 12, 35, 36, 13, 14, 37, 38, 16, 17, 18, 39, 20, 21, 40, 41, 42, 43, 21, 45, 44, 22, 23, 46, 24, 25, 47, 26, 48, 26, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 50 }, conformers { { x { { 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 }, { 4666, 10, -3 }, { 115942, 10, -4 }, { 98622, 10, -4 }, { 124603, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 124603, 10, -4 }, { 38, 10, -1 }, { 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 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 95522, 10, -4 }, { 93252, 10, -4 }, { 101722, 10, -4 }, { 6069, 10, -3 }, { 129972, 10, -4 }, { 129972, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -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 }, { 4827, 10, -4 }, { -25173, 10, -4 }, { -25173, 10, -4 }, { -10173, 10, -4 }, { 19827, 10, -4 }, { 9827, 10, -4 }, { -20173, 10, -4 }, { 19827, 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 }, { 14576, 10, -4 }, { 14576, 10, -4 }, { 77, 10, -4 }, { 77, 10, -4 }, { 1027, 10, -4 }, { -31373, 10, -4 }, { -19804, 10, -4 }, { -28273, 10, -4 }, { -30543, 10, -4 }, { 22927, 10, -4 }, { -7073, 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 { 4, 4, 5, 5, 11, 11, 13, 14, 15, 16, 18, 20, 20, 22, 23, 24, 25 }, aid2 { 15, 19, 19, 22, 13, 14, 16, 18, 20, 21, 21, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 514, 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 4 }, { 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 0 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C60 81000000000000814000001E00000000000C08C1980433C083000000A802255374008200012502 000988010864C808603AC0DD91942188608600C8C9C71888008E00000000000200000000000000 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 "3-[2-[4-(o-tolyl)piperazin-1-yl]ethyl]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-(2-methylphenyl)-1-piperazinyl]ethyl]-4-quinazolin 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-(2-methylphenyl)piperazin-1-yl]ethyl]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-(2-methylphenyl)piperazin-1-yl]ethyl]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-(2-methylphenyl)piperazin-1-yl]ethyl]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 "3-[2-[4-(o-tolyl)piperazino]ethyl]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/C21H24N4O/c1-17-6-2-5-9-20(17)24-13-10-23(11-14-2 4)12-15-25-16-22-19-8-4-3-7-18(19)21(25)26/h2-9,16H,10-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NXGREHKFLHLMHZ-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 { 29, 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 "348.19501140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H24N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=CC=C1N2CCN(CC2)CCN3C=NC4=CC=CC=C4C3=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=CC=C1N2CCN(CC2)CCN3C=NC4=CC=CC=C4C3=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 { 392, 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 "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 } } }