PC-Compounds ::= { { id { id cid 24892381 }, 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 }, element { o, o, o, o, o, o, n, 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, c, 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, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 18, 24, 20, 25, 16, 30, 33, 22, 31, 34, 14, 16, 23, 12, 13, 17, 19, 22, 43, 13, 23, 12, 15, 15, 22, 35, 36, 16, 28, 29, 20, 21, 21, 26, 27, 37, 38, 25, 39, 40, 41, 42, 27, 44, 45, 30, 46, 32, 47, 31, 32, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 53, 54 }, conformers { { x { { 129895, 10, -4 }, { 129895, 10, -4 }, { 60334, 10, -4 }, { 49355, 10, -4 }, { 86315, 10, -4 }, { 29785, 10, -4 }, { 68994, 10, -4 }, { 42212, 10, -4 }, { 94975, 10, -4 }, { 60334, 10, -4 }, { 42212, 10, -4 }, { 36376, 10, -4 }, { 51674, 10, -4 }, { 77654, 10, -4 }, { 51674, 10, -4 }, { 60334, 10, -4 }, { 39105, 10, -4 }, { 120956, 10, -4 }, { 103635, 10, -4 }, { 120956, 10, -4 }, { 112296, 10, -4 }, { 86315, 10, -4 }, { 68994, 10, -4 }, { 138956, 10, -4 }, { 138956, 10, -4 }, { 103635, 10, -4 }, { 112296, 10, -4 }, { 45783, 10, -4 }, { 2932, 10, -3 }, { 42677, 10, -4 }, { 32892, 10, -4 }, { 26213, 10, -4 }, { 46249, 10, -4 }, { 2, 10, 0 }, { 73669, 10, -4 }, { 8164, 10, -3 }, { 112296, 10, -4 }, { 74364, 10, -4 }, { 141046, 10, -4 }, { 145064, 10, -4 }, { 145064, 10, -4 }, { 141046, 10, -4 }, { 94975, 10, -4 }, { 98266, 10, -4 }, { 112296, 10, -4 }, { 5185, 10, -3 }, { 25179, 10, -4 }, { 20146, 10, -4 }, { 52142, 10, -4 }, { 44322, 10, -4 }, { 40355, 10, -4 }, { 21279, 10, -4 }, { 13933, 10, -4 }, { 18721, 10, -4 } }, y { { -26071, 10, -4 }, { -5378, 10, -4 }, { -35724, 10, -4 }, { 26219, 10, -4 }, { -10724, 10, -4 }, { 30344, 10, -4 }, { -20724, 10, -4 }, { -7677, 10, -4 }, { -25724, 10, -4 }, { -5724, 10, -4 }, { -23772, 10, -4 }, { -15724, 10, -4 }, { -10724, 10, -4 }, { -25724, 10, -4 }, { -20724, 10, -4 }, { -25724, 10, -4 }, { 1828, 10, -4 }, { -20724, 10, -4 }, { -20724, 10, -4 }, { -10724, 10, -4 }, { -25724, 10, -4 }, { -20724, 10, -4 }, { -10724, 10, -4 }, { -20933, 10, -4 }, { -10516, 10, -4 }, { -10724, 10, -4 }, { -5724, 10, -4 }, { 9271, 10, -4 }, { 389, 10, -3 }, { 18776, 10, -4 }, { 20838, 10, -4 }, { 13395, 10, -4 }, { 35724, 10, -4 }, { 32406, 10, -4 }, { -30474, 10, -4 }, { -30474, 10, -4 }, { -31924, 10, -4 }, { -7624, 10, -4 }, { -2677, 10, -3 }, { -19872, 10, -4 }, { -11577, 10, -4 }, { -4679, 10, -4 }, { -31924, 10, -4 }, { -7624, 10, -4 }, { 476, 10, -4 }, { 7992, 10, -4 }, { -724, 10, -4 }, { 14674, 10, -4 }, { 37651, 10, -4 }, { 41618, 10, -4 }, { 33798, 10, -4 }, { 38473, 10, -4 }, { 33684, 10, -4 }, { 26339, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 10, 11, 11, 13, 15, 17, 17, 18, 18, 19, 19, 20, 26, 28, 29, 30, 31 }, aid2 { 16, 23, 12, 13, 13, 23, 12, 15, 15, 16, 28, 29, 20, 21, 21, 26, 27, 27, 30, 32, 31, 32 } } } } } }, 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 { 785, 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 9 }, { 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 6 }, { 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 '00000371E07BB8000000000000000000000000000001600000003460 8100000000004091D000001E0018000000080CE1960633F693C80400AA0127737400820C272732 001D9801AEFCC88D666AC4F9BB9638AAE6D61BCAE867B050030000400002000040000080000400 008000000000000000'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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyph enyl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyph enyl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dime thoxyphenyl)-7-oxotriazolo[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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyph enyl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyph enyl)-7-oxidanylidene-[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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyph enyl)-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/C22H20N6O6/c1-31-15-6-4-14(10-17(15)32-2)28-21-20 (25-26-28)22(30)27(12-23-21)11-19(29)24-13-3-5-16-18(9-13)34-8-7-33-16/h3-6,9- 10,12H,7-8,11H2,1-2H3,(H,24,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ITBXWXKIFFJULD-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 { 15, 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 "464.14443238" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20N6O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)N2C3=C(C(=O)N(C=N3)CC(=O)NC4=CC5=C(C=C4)OC CO5)N=N2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)N2C3=C(C(=O)N(C=N3)CC(=O)NC4=CC5=C(C=C4)OC CO5)N=N2)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 129, 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 "464.14443238" } }, count { heavy-atom 34, 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 } } }