PC-Compounds ::= { { id { id cid 25793428 }, 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 }, element { cl, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 13, 13, 13, 15, 15, 15, 16, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 23, 14, 17, 20, 25, 13, 14, 16, 10, 11, 15, 11, 16, 10, 12, 17, 18, 31, 12, 14, 17, 26, 27, 19, 28, 29, 30, 20, 21, 32, 33, 34, 22, 23, 35, 24, 36, 24, 37, 38, 39, 40 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 98744, 10, -4 }, { 80622, 10, -4 }, { 98744, 10, -4 }, { 45981, 10, -4 }, { 10458, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 101851, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 111636, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 95713, 10, -4 }, { 101645, 10, -4 }, { 66592, 10, -4 }, { 45981, 10, -4 }, { 110357, 10, -4 }, { 117703, 10, -4 }, { 112914, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -225, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -10547, 10, -4 }, { -125, 10, -2 }, { 5547, 10, -4 }, { 75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -20053, 10, -4 }, { -75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -22115, 10, -4 }, { 75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -20926, 10, -4 }, { -26249, 10, -4 }, { -106, 10, -2 }, { 137, 10, -2 }, { -28182, 10, -4 }, { -23393, 10, -4 }, { -16048, 10, -4 }, { -106, 10, -2 }, { 56, 10, -2 }, { -106, 10, -2 }, { 27869, 10, -4 }, { 256, 10, -2 }, { 17131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 11, 12, 18, 18, 20, 21, 22, 23 }, aid2 { 14, 16, 10, 11, 11, 16, 10, 12, 12, 14, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 547, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371C073B0000400000000000000000000000001600000003040 0000000000004001C000001E0218000000080EC1962633F693C80400AA0127737400820C0727B7 001DD801AF7EC88E662AC5FBBB9530A864D613D8E8479040000000200000020010000040000004 002000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(5-chloro-2-methoxy-phenyl)-2-(3-ethyl-7-oxo-triazolo[4, 5-d]pyrimidin-6-yl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(5-chloro-2-methoxyphenyl)-2-(3-ethyl-7-oxo-6-triazolo[4 ,5-d]pyrimidinyl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(5-chloro-2-methoxyphenyl)-2-(3-ethyl-7-oxotriazo lo[4,5-d]pyrimidin-6-yl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(5-chloro-2-methoxyphenyl)-2-(3-ethyl-7-oxotriazolo[4,5- d]pyrimidin-6-yl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(5-chloranyl-2-methoxy-phenyl)-2-(3-ethyl-7-oxidanyliden e-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(5-chloro-2-methoxy-phenyl)-2-(3-ethyl-7-keto-triazolo[4 ,5-d]pyrimidin-6-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H15ClN6O3/c1-3-22-14-13(19-20-22)15(24)21(8-17 -14)7-12(23)18-10-6-9(16)4-5-11(10)25-2/h4-6,8H,3,7H2,1-2H3,(H,18,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UGOGHZJHROSORO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 11, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.0894161" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H15ClN6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.77" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=C(C(=O)N(C=N2)CC(=O)NC3=C(C=CC(=C3)Cl)OC)N=N1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=C(C(=O)N(C=N2)CC(=O)NC3=C(C=CC(=C3)Cl)OC)N=N1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 102, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.0894161" } }, count { heavy-atom 25, 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 } } }