PC-Compounds ::= { { id { id cid 46948099 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 20, 16, 21, 5, 7, 9, 9, 10, 15, 15, 19, 28, 8, 10, 11, 12, 13, 22, 14, 23, 17, 24, 18, 25, 16, 18, 17, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { 5696, 10, -3 }, { 7653, 10, -3 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 64103, 10, -4 }, { 6721, 10, -3 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 60531, 10, -4 }, { 76995, 10, -4 }, { 45981, 10, -4 }, { 63638, 10, -4 }, { 3732, 10, -3 }, { 73423, 10, -4 }, { 80102, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 60066, 10, -4 }, { 86315, 10, -4 }, { 76139, 10, -4 }, { 54465, 10, -4 }, { 81136, 10, -4 }, { 45981, 10, -4 }, { 86168, 10, -4 }, { 31951, 10, -4 }, { 2866, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 54173, 10, -4 }, { 61992, 10, -4 }, { 65959, 10, -4 }, { 85036, 10, -4 }, { 92381, 10, -4 }, { 87593, 10, -4 } }, y { { -21219, 10, -4 }, { -25344, 10, -4 }, { 15724, 10, -4 }, { 28772, 10, -4 }, { 10724, 10, -4 }, { 10724, 10, -4 }, { 12677, 10, -4 }, { 3172, 10, -4 }, { 25724, 10, -4 }, { 20724, 10, -4 }, { -4271, 10, -4 }, { 111, 10, -3 }, { 30724, 10, -4 }, { -13776, 10, -4 }, { 15724, 10, -4 }, { -15838, 10, -4 }, { -8395, 10, -4 }, { 25724, 10, -4 }, { 15724, 10, -4 }, { -30724, 10, -4 }, { -27406, 10, -4 }, { 20724, 10, -4 }, { -2992, 10, -4 }, { 5724, 10, -4 }, { 36924, 10, -4 }, { -9674, 10, -4 }, { 28824, 10, -4 }, { 4524, 10, -4 }, { 21094, 10, -4 }, { 18824, 10, -4 }, { 10355, 10, -4 }, { -32651, 10, -4 }, { -36618, 10, -4 }, { -28798, 10, -4 }, { -33473, 10, -4 }, { -28684, 10, -4 }, { -21339, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 4, 4, 5, 7, 8, 8, 9, 11, 12, 13, 14, 15, 16 }, aid2 { 5, 7, 9, 9, 10, 15, 10, 11, 12, 13, 14, 17, 18, 16, 18, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 344, 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 5 }, { 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 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 '00000371E073B0000000000000000000000000000001600000003C40 0000000000005801F000001E00180000000C0CC19F063FB69EC81400A20336676400928C2F3132 A01DD8A03EFC988D6EE2C4B99B94B02A7CD813CAE827B0D0B30E20000100000040004000020000 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 "3-(3,4-dimethoxyphenyl)-N-methyl-imidazo[1,2-b]pyridazin-6 -amine" }, { 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 "3-(3,4-dimethoxyphenyl)-N-methyl-6-imidazo[1,2-b]pyridazin amine" }, { 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 "3-(3,4-dimethoxyphenyl)-N-methylimidazo[1,2-b]pyrid azin-6-amine" }, { 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 "3-(3,4-dimethoxyphenyl)-N-methylimidazo[1,2-b]pyridazin-6- amine" }, { 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 "3-(3,4-dimethoxyphenyl)-N-methyl-imidazo[1,2-b]pyridazin-6 -amine" }, { 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 "[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]-meth yl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H16N4O2/c1-16-14-6-7-15-17-9-11(19(15)18-14)10 -4-5-12(20-2)13(8-10)21-3/h4-9H,1-3H3,(H,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YAUDHRITCIYJEE-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 { 22, 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 "284.12732577" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H16N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC1=NN2C(=NC=C2C3=CC(=C(C=C3)OC)OC)C=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC1=NN2C(=NC=C2C3=CC(=C(C=C3)OC)OC)C=C1" }, { 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 { 607, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.12732577" } }, count { heavy-atom 21, 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 } } }