PC-Compounds ::= { { id { id cid 52108762 }, 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 }, element { o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 26, 7, 8, 11, 9, 10, 12, 12, 15, 12, 16, 15, 23, 40, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 13, 14, 18, 19, 36, 17, 17, 21, 22, 20, 37, 20, 38, 39, 24, 41, 25, 42, 27, 43, 44, 25, 45, 46, 47, 48, 49, 50, 51, 52 }, order { 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, double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 98622, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 107282, 10, -4 }, { 55321, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 68656, 10, -4 }, { 76626, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 84592, 10, -4 }, { 112651, 10, -4 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 104182, 10, -4 }, { 112651, 10, -4 }, { 110382, 10, -4 }, { 49121, 10, -4 }, { 55321, 10, -4 }, { 61521, 10, -4 } }, y { { 75, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 325, 10, -2 }, { 7847, 10, -4 }, { -12847, 10, -4 }, { -275, 10, -2 }, { 2708, 10, -4 }, { -7708, 10, -4 }, { 25, 10, -2 }, { -375, 10, -2 }, { 1674, 10, -4 }, { 8577, 10, -4 }, { 2725, 10, -3 }, { 2725, 10, -3 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { 356, 10, -2 }, { 194, 10, -2 }, { 437, 10, -2 }, { 356, 10, -2 }, { -256, 10, -2 }, { 14046, 10, -4 }, { -19046, 10, -4 }, { -28577, 10, -4 }, { -21674, 10, -4 }, { 5829, 10, -4 }, { -10829, 10, -4 }, { -2869, 10, -4 }, { -6, 10, -2 }, { 7869, 10, -4 }, { -375, 10, -2 }, { -437, 10, -2 }, { -375, 10, -2 } }, 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, 16, 17, 18, 19, 21, 22, 24 }, aid2 { 12, 15, 12, 16, 13, 14, 18, 19, 17, 17, 21, 22, 20, 20, 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 { 456, 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 6 }, { 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 5 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264008288292122 A00998A03F6C988E6EA2C4F9DB9534286CD013D8E82790C0000E00000000000210000000000000 042000000000000000'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 "N-ethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4- amine" }, { 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 "N-ethyl-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-quinazolin amine" }, { 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 "N-ethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinaz olin-4-amine" }, { 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 "N-ethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4- amine" }, { 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 "N-ethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4- amine" }, { 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 "ethyl-[2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]am ine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H25N5O/c1-3-22-20-16-8-4-5-9-17(16)23-21(24-20 )26-14-12-25(13-15-26)18-10-6-7-11-19(18)27-2/h4-11H,3,12-15H2,1-2H3,(H,22,23, 24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UWYKXCCYBHSVGQ-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 { 42, 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 "363.20591044" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H25N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "363.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCNC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCNC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC" }, { 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 { 535, 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 "363.20591044" } }, count { heavy-atom 27, 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 } } }