PC-Compounds ::= { { id { id cid 6918451 }, 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 }, element { o, o, n, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 14, 21, 7, 24, 4, 13, 15, 14, 6, 13, 15, 18, 10, 25, 27, 10, 23, 12, 13, 16, 14, 17, 18, 19, 28, 20, 29, 22, 20, 30, 31, 23, 32, 33, 24, 34, 25, 26, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 76183, 10, -4 }, { 37606, 10, -4 }, { 50202, 10, -4 }, { 58863, 10, -4 }, { 4074, 10, -3 }, { 34904, 10, -4 }, { 43497, 10, -4 }, { 9567, 10, -3 }, { 93979, 10, -4 }, { 10067, 10, -3 }, { 58863, 10, -4 }, { 67523, 10, -4 }, { 50202, 10, -4 }, { 67523, 10, -4 }, { 4074, 10, -3 }, { 58702, 10, -4 }, { 76623, 10, -4 }, { 37634, 10, -4 }, { 67682, 10, -4 }, { 76703, 10, -4 }, { 76183, 10, -4 }, { 28118, 10, -4 }, { 84843, 10, -4 }, { 281, 10, -2 }, { 85889, 10, -4 }, { 2, 10, 0 }, { 99738, 10, -4 }, { 53297, 10, -4 }, { 81956, 10, -4 }, { 67658, 10, -4 }, { 82084, 10, -4 }, { 70077, 10, -4 }, { 74063, 10, -4 }, { 23108, 10, -4 }, { 81281, 10, -4 }, { 16364, 10, -4 }, { 14978, 10, -4 }, { 23636, 10, -4 }, { 94073, 10, -4 }, { 102259, 10, -4 }, { 105401, 10, -4 } }, y { { 234, 10, -4 }, { -23499, 10, -4 }, { 5234, 10, -4 }, { 234, 10, -4 }, { 18281, 10, -4 }, { 10234, 10, -4 }, { -15419, 10, -4 }, { -26791, 10, -4 }, { -10699, 10, -4 }, { -1813, 10, -3 }, { 20234, 10, -4 }, { 15234, 10, -4 }, { 15234, 10, -4 }, { 5234, 10, -4 }, { 2186, 10, -4 }, { 30649, 10, -4 }, { 20302, 10, -4 }, { -7319, 10, -4 }, { 35926, 10, -4 }, { 30718, 10, -4 }, { -9766, 10, -4 }, { -10393, 10, -4 }, { -14766, 10, -4 }, { -20393, 10, -4 }, { -24712, 10, -4 }, { -26256, 10, -4 }, { -35926, 10, -4 }, { 33686, 10, -4 }, { 1714, 10, -3 }, { 42126, 10, -4 }, { 33797, 10, -4 }, { -869, 10, -3 }, { -15592, 10, -4 }, { -674, 10, -3 }, { -2886, 10, -3 }, { -21234, 10, -4 }, { -29892, 10, -4 }, { -31279, 10, -4 }, { -38448, 10, -4 }, { -4159, 10, -3 }, { -33404, 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, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 16, 17, 18, 19, 22, 23 }, aid2 { 7, 24, 4, 13, 15, 14, 6, 13, 15, 18, 10, 25, 10, 23, 12, 13, 16, 14, 17, 19, 20, 22, 20, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 527, 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 8 }, { 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 0 }, { 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 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 "2021.05.07" }, value binary '00000371C07BF000000000000000000000000000000162C580003C40 00000000000058B1FE00001E000C0000000C0CE19F063FB4DE181400AB03B6776604928C2F35B2 A03DD8213E7CDA8E6EBAC4B99B9FB9A8E6C81BC8E967B4C0A00E80000000001000000000000000 200000000000000000'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 "5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triaz olo[3,4-a]phthalazin-3-yl]isoxazole" }, { 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 "5-methyl-3-[6-[(1-methyl-4-triazolyl)methoxy]-[1,2,4]triaz olo[3,4-a]phthalazin-3-yl]isoxazole" }, { 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 "5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triaz olo[3,4-a]phthalazin-3-yl]-1,2-oxazole" }, { 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 "5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triaz olo[3,4-a]phthalazin-3-yl]-1,2-oxazole" }, { 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 "5-methyl-3-[6-[(1-methyl-1,2,3-triazol-4-yl)methoxy]-[1,2, 4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole" }, { 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 "5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triaz olo[3,4-a]phthalazin-3-yl]isoxazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3 -4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NZMJFRXKGUCYNP-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 "362.12397172" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H14N8O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=NO1)C2=NN=C3N2N=C(C4=CC=CC=C43)OCC5=CN(N=N5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=NO1)C2=NN=C3N2N=C(C4=CC=CC=C43)OCC5=CN(N=N5)C" }, { 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 { 109, 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 "362.12397172" } }, 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 } } }