PC-Compounds ::= { { id { id cid 24747132 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18 }, aid2 { 32, 17, 30, 19, 31, 6, 8, 10, 6, 7, 12, 8, 9, 20, 14, 15, 11, 21, 13, 16, 13, 22, 23, 17, 24, 18, 25, 26, 27, 28, 19, 19, 29 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 39874, 10, -4 }, { 76648, 10, -4 }, { 86648, 10, -4 }, { 3135, 10, -3 }, { 40812, 10, -4 }, { 3135, 10, -3 }, { 46648, 10, -4 }, { 40812, 10, -4 }, { 56648, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 61648, 10, -4 }, { 61648, 10, -4 }, { 5369, 10, -4 }, { 71648, 10, -4 }, { 71648, 10, -4 }, { 76648, 10, -4 }, { 42738, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 866, 10, -3 }, { 58548, 10, -4 }, { 58548, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 74748, 10, -4 }, { 73548, 10, -4 }, { 89748, 10, -4 }, { 49874, 10, -4 } }, y { { 0, 10, 0 }, { 58491, 10, -4 }, { 4117, 10, -3 }, { 4617, 10, -3 }, { 33123, 10, -4 }, { 3617, 10, -3 }, { 4117, 10, -3 }, { 49218, 10, -4 }, { 4117, 10, -3 }, { 5117, 10, -3 }, { 4617, 10, -3 }, { 3117, 10, -3 }, { 3617, 10, -3 }, { 49831, 10, -4 }, { 3251, 10, -3 }, { 5117, 10, -3 }, { 49831, 10, -4 }, { 3251, 10, -3 }, { 4117, 10, -3 }, { 55111, 10, -4 }, { 5737, 10, -3 }, { 2497, 10, -3 }, { 3307, 10, -3 }, { 552, 10, -2 }, { 27141, 10, -4 }, { 5654, 10, -3 }, { 5427, 10, -3 }, { 45801, 10, -4 }, { 27141, 10, -4 }, { 6386, 10, -3 }, { 35801, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 5, 5, 6, 7, 9, 9, 10, 11, 12, 14, 15, 17, 18 }, aid2 { 6, 8, 10, 6, 7, 12, 8, 14, 15, 11, 13, 13, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 3, 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 "2021.05.07" }, value ival 3 }, { 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 3 }, { 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 1 }, { 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 '00000371C07330000400000000000000000000000001600000003C40 0000000000005801F000001E00000800000C0CC19F043FB69F0C1A00A0033667640082802D3132 A009D8203EFC98896EE2C299939470096CC013C9D827B0D0B30E20000100000040004000020000 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 "4-(6-methylimidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol;hyd rochloride" }, { 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 "4-(6-methyl-2-imidazo[1,2-a]pyridinyl)benzene-1,2-diol;hyd rochloride" }, { 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 "4-(6-methylimidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol;hyd rochloride" }, { 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 "4-(6-methylimidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol;hyd rochloride" }, { 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 "4-(6-methylimidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol;hyd rochloride" }, { 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 "4-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrocatechol;hydroch loride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H12N2O2.ClH/c1-9-2-5-14-15-11(8-16(14)7-9)10-3 -4-12(17)13(18)6-10;/h2-8,17-18H,1H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YWAYDKKWJDMLAH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.0665554" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H13ClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.72" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN2C=C(N=C2C=C1)C3=CC(=C(C=C3)O)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN2C=C(N=C2C=C1)C3=CC(=C(C=C3)O)O.Cl" }, { 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 { 578, 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 "276.0665554" } }, count { heavy-atom 19, 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 2, tautomers -1 } } }