PC-Compounds ::= { { id { id cid 53245571 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 25, 31, 24, 32, 26, 33, 14, 15, 16, 17, 18, 21, 13, 16, 13, 20, 9, 10, 13, 34, 11, 35, 36, 12, 37, 38, 12, 39, 40, 41, 42, 17, 43, 44, 18, 45, 46, 19, 47, 48, 49, 50, 20, 22, 23, 25, 27, 24, 51, 26, 52, 26, 28, 29, 53, 30, 54, 30, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 4666, 10, -3 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 90437, 10, -4 }, { 82346, 10, -4 }, { 97128, 10, -4 }, { 92128, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 5532, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 81626, 10, -4 }, { 87337, 10, -4 }, { 95453, 10, -4 }, { 81698, 10, -4 }, { 76146, 10, -4 }, { 101277, 10, -4 }, { 102144, 10, -4 }, { 97792, 10, -4 }, { 90212, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 349, 10, -2 }, { 32631, 10, -4 }, { 411, 10, -2 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { -26012, 10, -4 }, { 13746, 10, -4 }, { 34229, 10, -4 }, { 3988, 10, -4 }, { -16012, 10, -4 }, { 18988, 10, -4 }, { 33988, 10, -4 }, { 33988, 10, -4 }, { 2992, 10, -3 }, { 43933, 10, -4 }, { 37352, 10, -4 }, { 46012, 10, -4 }, { 28988, 10, -4 }, { -1012, 10, -4 }, { -1012, 10, -4 }, { 13988, 10, -4 }, { -11012, 10, -4 }, { -11012, 10, -4 }, { 18988, 10, -4 }, { 28988, 10, -4 }, { -26012, 10, -4 }, { 13641, 10, -4 }, { 34334, 10, -4 }, { 1878, 10, -3 }, { -31012, 10, -4 }, { 29196, 10, -4 }, { -31012, 10, -4 }, { -41012, 10, -4 }, { -41012, 10, -4 }, { -46012, 10, -4 }, { -31012, 10, -4 }, { 18713, 10, -4 }, { 44229, 10, -4 }, { 27796, 10, -4 }, { 24551, 10, -4 }, { 26276, 10, -4 }, { 50099, 10, -4 }, { 43933, 10, -4 }, { 32744, 10, -4 }, { 40996, 10, -4 }, { 48534, 10, -4 }, { 51909, 10, -4 }, { 4814, 10, -4 }, { -2089, 10, -4 }, { -2089, 10, -4 }, { 4814, 10, -4 }, { -9936, 10, -4 }, { -16838, 10, -4 }, { -16838, 10, -4 }, { -9936, 10, -4 }, { 7442, 10, -4 }, { 40534, 10, -4 }, { -27912, 10, -4 }, { -44112, 10, -4 }, { -44112, 10, -4 }, { -52212, 10, -4 }, { -25643, 10, -4 }, { -34112, 10, -4 }, { -36382, 10, -4 }, { 24094, 10, -4 }, { 21792, 10, -4 }, { 13332, 10, -4 }, { 44205, 10, -4 }, { 50429, 10, -4 }, { 44253, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 16, 19, 19, 20, 21, 21, 22, 23, 24, 25, 27, 28, 29 }, aid2 { 13, 16, 13, 20, 19, 20, 22, 23, 25, 27, 24, 26, 26, 28, 29, 30, 30 } } } } } }, 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 { 61, 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 7 }, { 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 6 }, { 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 '00000371F07BB0000000000000000000000000000001800000003C78 81000000000000B1F400001E00000000000D0CC19F0633F6F7081400A003266264008288292122 A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E20400102000250004080020400 04A000000000000000'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-cyclopentyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazi n-1-yl]quinazoline" }, { 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-cyclopentyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piper azinyl]quinazoline" }, { 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-cyclopentyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazi n-1-yl]quinazoline" }, { 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-cyclopentyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazi n-1-yl]quinazoline" }, { 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-cyclopentyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazi n-1-yl]quinazoline" }, { 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-cyclopentyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazi no]quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H32N4O3/c1-31-22-11-7-6-10-21(22)29-12-14-30(1 5-13-29)26-19-16-23(32-2)24(33-3)17-20(19)27-25(28-26)18-8-4-5-9-18/h6-7,10-11 ,16-18H,4-5,8-9,12-15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VEWIAFHMDFXVFL-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 { 52, 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 "448.24744090" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H32N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "448.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CCCC5" }, { 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 { 6, 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 "448.24744090" } }, count { heavy-atom 33, 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 } } }