PC-Compounds ::= { { id { id cid 10432698 }, 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 { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 30, 30, 30 }, aid2 { 29, 15, 20, 28, 22, 30, 10, 11, 14, 12, 13, 15, 14, 21, 15, 23, 40, 17, 21, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 17, 18, 19, 20, 39, 22, 41, 22, 42, 24, 25, 26, 43, 27, 44, 29, 45, 29, 46, 47, 48, 49, 50, 51, 52 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 71257, 10, -4 }, { 544, 10, -2 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63465, 10, -4 }, { 63233, 10, -4 }, { 72641, 10, -4 }, { 7172, 10, -3 }, { 6358, 10, -3 }, { 72067, 10, -4 }, { 54747, 10, -4 }, { 71951, 10, -4 }, { 54632, 10, -4 }, { 6358, 10, -3 }, { 63118, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 71604, 10, -4 }, { 80206, 10, -4 }, { 62887, 10, -4 }, { 8009, 10, -3 }, { 62771, 10, -4 }, { 2, 10, 0 }, { 71373, 10, -4 }, { 2866, 10, -3 }, { 7816, 10, -3 }, { 74254, 10, -4 }, { 52694, 10, -4 }, { 4863, 10, -3 }, { 74004, 10, -4 }, { 78069, 10, -4 }, { 48539, 10, -4 }, { 52444, 10, -4 }, { 45981, 10, -4 }, { 77125, 10, -4 }, { 45981, 10, -4 }, { 77998, 10, -4 }, { 85611, 10, -4 }, { 57554, 10, -4 }, { 85424, 10, -4 }, { 57366, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -5772, 10, -3 }, { -17523, 10, -4 }, { 2772, 10, -3 }, { 4772, 10, -3 }, { 17375, 10, -4 }, { -2624, 10, -4 }, { 32512, 10, -4 }, { -17723, 10, -4 }, { 48067, 10, -4 }, { 12275, 10, -4 }, { 12475, 10, -4 }, { 2275, 10, -4 }, { 2476, 10, -4 }, { 27374, 10, -4 }, { -12623, 10, -4 }, { 3272, 10, -3 }, { 4272, 10, -3 }, { 2772, 10, -3 }, { 4772, 10, -3 }, { 3272, 10, -3 }, { 42929, 10, -4 }, { 4272, 10, -3 }, { -27722, 10, -4 }, { -32822, 10, -4 }, { -32622, 10, -4 }, { -42822, 10, -4 }, { -42621, 10, -4 }, { 3272, 10, -3 }, { -47721, 10, -4 }, { 5772, 10, -3 }, { 11128, 10, -4 }, { 18076, 10, -4 }, { 18325, 10, -4 }, { 11469, 10, -4 }, { -3575, 10, -4 }, { 3281, 10, -4 }, { 3623, 10, -4 }, { -3325, 10, -4 }, { 2152, 10, -3 }, { -14686, 10, -4 }, { 5392, 10, -3 }, { 46049, 10, -4 }, { -29785, 10, -4 }, { -2946, 10, -3 }, { -45984, 10, -4 }, { -45659, 10, -4 }, { 3809, 10, -3 }, { 3582, 10, -3 }, { 27351, 10, -4 }, { 5772, 10, -3 }, { 6392, 10, -3 }, { 5772, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 14, 16, 16, 17, 18, 19, 20, 23, 23, 24, 25, 26, 27 }, aid2 { 14, 21, 17, 21, 16, 17, 18, 19, 20, 22, 22, 24, 25, 26, 27, 29, 29 } } } } } }, 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 { 569, 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 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 '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E02100000000C0EC19E2637F6F7C81400A803266374008288293127 A009D8203EEE988D6EA2C5FBDB94342A6ED61BCAE827B0D0130E20404102000240004080820400 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 "N-(4-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperaz ine-1-carboxamide" }, { 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-(4-chlorophenyl)-4-(6,7-dimethoxy-4-quinazolinyl)-1-pipe razinecarboxamide" }, { 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-(4-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl) piperazine-1-carboxamide" }, { 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-(4-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperaz ine-1-carboxamide" }, { 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-(4-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperaz ine-1-carboxamide" }, { 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 "N-(4-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperaz ine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H22ClN5O3/c1-29-18-11-16-17(12-19(18)30-2)23-1 3-24-20(16)26-7-9-27(10-8-26)21(28)25-15-5-3-14(22)4-6-15/h3-6,11-13H,7-10H2,1 -2H3,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BVFYPXLAWPVNTJ-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 { 32, 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 "427.1411173" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H22ClN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "427.9" }, { 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)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)Cl) 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)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)Cl) 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 { 798, 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 "427.1411173" } }, count { heavy-atom 30, 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 } } }