PC-Compounds ::= { { id { id cid 22707531 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 22, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 25, 26, 16, 21, 30, 23, 31, 11, 12, 15, 13, 14, 16, 15, 22, 16, 24, 41, 18, 22, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 17, 18, 19, 20, 21, 40, 23, 42, 23, 43, 25, 26, 27, 28, 29, 44, 29, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, 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, double, double, 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 }, conformers { { x { { 54285, 10, -4 }, { 88924, 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 }, { 62887, 10, -4 }, { 80206, 10, -4 }, { 62771, 10, -4 }, { 8009, 10, -3 }, { 71373, 10, -4 }, { 2, 10, 0 }, { 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 }, { 57366, 10, -4 }, { 85424, 10, -4 }, { 71301, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -32522, 10, -4 }, { -32922, 10, -4 }, { -22523, 10, -4 }, { 22721, 10, -4 }, { 42721, 10, -4 }, { 12375, 10, -4 }, { -7624, 10, -4 }, { 27513, 10, -4 }, { -22723, 10, -4 }, { 43068, 10, -4 }, { 7275, 10, -4 }, { 7475, 10, -4 }, { -2724, 10, -4 }, { -2524, 10, -4 }, { 22374, 10, -4 }, { -17623, 10, -4 }, { 27721, 10, -4 }, { 37721, 10, -4 }, { 22721, 10, -4 }, { 42721, 10, -4 }, { 27721, 10, -4 }, { 37929, 10, -4 }, { 37721, 10, -4 }, { -32722, 10, -4 }, { -37622, 10, -4 }, { -37822, 10, -4 }, { -47621, 10, -4 }, { -47821, 10, -4 }, { -52721, 10, -4 }, { 27721, 10, -4 }, { 52721, 10, -4 }, { 6128, 10, -4 }, { 13076, 10, -4 }, { 13326, 10, -4 }, { 6469, 10, -4 }, { -8574, 10, -4 }, { -1718, 10, -4 }, { -1377, 10, -4 }, { -8325, 10, -4 }, { 16521, 10, -4 }, { -19685, 10, -4 }, { 48921, 10, -4 }, { 4105, 10, -3 }, { -50659, 10, -4 }, { -50983, 10, -4 }, { -5892, 10, -3 }, { 3309, 10, -3 }, { 30821, 10, -4 }, { 22352, 10, -4 }, { 52721, 10, -4 }, { 58921, 10, -4 }, { 52721, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 15, 17, 17, 18, 19, 20, 21, 24, 24, 25, 26, 27, 28 }, aid2 { 15, 22, 18, 22, 17, 18, 19, 20, 21, 23, 23, 25, 26, 27, 28, 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 { 6, 10, 2 } }, { 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 '00000371E07BB0000600000000000000000000000000000000003C78 81000000000000B1F400001E02100000000C0EC19E2637F6F7C81400A803266374008288293127 A009D8203EEE988D6EA2C5FBDBD4342A6EC61BCAE827B0D0130E20400102008240104080020401 048020000000000000'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-(2,6-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)pip erazine-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-(2,6-dichlorophenyl)-4-(6,7-dimethoxy-4-quinazolinyl)-1- piperazinecarboxamide" }, { 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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)pip erazine-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-[2,6-bis(chloranyl)phenyl]-4-(6,7-dimethoxyquinazolin-4- yl)piperazine-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-(2,6-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)pip erazine-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/C21H21Cl2N5O3/c1-30-17-10-13-16(11-18(17)31-2)24- 12-25-20(13)27-6-8-28(9-7-27)21(29)26-19-14(22)4-3-5-15(19)23/h3-5,10-12H,6-9H 2,1-2H3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PHLDWGWCGWZLDF-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 { 39, 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 "461.1021449" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H21Cl2N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "462.3" }, { 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=C(C=CC=C4Cl)C l)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=C(C=CC=C4Cl)C l)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 "461.1021449" } }, count { heavy-atom 31, 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 } } }