PC-Compounds ::= { { id { id cid 56696133 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35 }, aid2 { 17, 22, 31, 24, 34, 8, 9, 12, 10, 11, 13, 12, 16, 15, 16, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 14, 17, 18, 15, 19, 21, 20, 25, 26, 44, 22, 45, 23, 46, 47, 24, 48, 24, 28, 49, 50, 27, 51, 27, 52, 53, 29, 30, 32, 54, 33, 55, 56, 57, 58, 35, 59, 35, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 81301, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 28718, 10, -4 }, { 107282, 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 }, { 7801, 10, -3 }, { 46453, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 46453, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 84592, 10, -4 }, { 98622, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 112651, 10, -4 } }, y { { -35, 10, -1 }, { 4758, 10, -4 }, { 25242, 10, -4 }, { -5, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { -35, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { 4653, 10, -4 }, { 25, 10, -1 }, { 25347, 10, -4 }, { 9792, 10, -4 }, { 35, 10, -1 }, { 20208, 10, -4 }, { -5, 10, 0 }, { -5, 10, 0 }, { -55, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 9725, 10, -4 }, { 55, 10, -1 }, { 4, 10, 0 }, { 35241, 10, -4 }, { 5, 10, 0 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -369, 10, -2 }, { -1546, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 31546, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { -531, 10, -2 }, { -531, 10, -2 }, { -612, 10, -2 }, { 531, 10, -2 }, { 288, 10, -2 }, { 15106, 10, -4 }, { 12804, 10, -4 }, { 4344, 10, -4 }, { 612, 10, -2 }, { 369, 10, -2 }, { 35218, 10, -4 }, { 41441, 10, -4 }, { 35265, 10, -4 }, { 531, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 12, 13, 13, 14, 14, 15, 17, 18, 19, 21, 22, 25, 26, 28, 28, 29, 30, 32, 33 }, aid2 { 12, 16, 15, 16, 14, 17, 18, 15, 19, 21, 25, 26, 22, 24, 24, 27, 27, 29, 30, 32, 33, 35, 35 } } } } } }, 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 { 642, 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 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 7 }, { 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 '00000371E07BB1000000000000000000000000000000000000003C78 C1020000000000B1F400001F00000000000C0CC19F0E33F6F7081400A003266264008288292122 A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0930E20400102000240004080020400 048000000000000000'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 "4-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(2-ph enylethyl)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 "4-[4-(2-fluorophenyl)-1-piperazinyl]-6,7-dimethoxy-2-(2-ph enylethyl)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 "4-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(2-ph enylethyl)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 "4-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(2-ph enylethyl)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 "4-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(2-ph enylethyl)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 "4-[4-(2-fluorophenyl)piperazino]-6,7-dimethoxy-2-phenethyl -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/C28H29FN4O2/c1-34-25-18-21-23(19-26(25)35-2)30-27 (13-12-20-8-4-3-5-9-20)31-28(21)33-16-14-32(15-17-33)24-11-7-6-10-22(24)29/h3- 11,18-19H,12-17H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VCEQFPLFICHWLY-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 { 59, 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 "472.22745434" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H29FN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)CCC3=CC=CC=C3)N4CCN(CC4)C5=CC=C C=C5F)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)CCC3=CC=CC=C3)N4CCN(CC4)C5=CC=C C=C5F)OC" }, { 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 { 507, 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 "472.22745434" } }, count { heavy-atom 35, 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 } } }