PC-Compounds ::= { { id { id cid 49786474 }, 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 }, element { o, o, o, o, 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, c, h, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 19, 28, 21, 29, 23, 30, 27, 8, 9, 11, 9, 15, 12, 27, 36, 13, 15, 12, 11, 14, 16, 31, 14, 17, 18, 32, 33, 19, 20, 21, 34, 22, 35, 24, 25, 37, 23, 23, 38, 26, 39, 26, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 2866, 10, -3 }, { 98547, 10, -4 }, { 8519, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 72764, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 7587, 10, -3 }, { 45981, 10, -4 }, { 786, 10, -2 }, { 3732, 10, -3 }, { 85655, 10, -4 }, { 69192, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 88762, 10, -4 }, { 72298, 10, -4 }, { 82083, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 105225, 10, -4 }, { 78512, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 848, 10, -2 }, { 89796, 10, -4 }, { 63125, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 68158, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 40611, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 100611, 10, -4 }, { 109366, 10, -4 }, { 10984, 10, -3 }, { 83126, 10, -4 }, { 74371, 10, -4 }, { 73897, 10, -4 } }, y { { -14256, 10, -4 }, { 21926, 10, -4 }, { 36813, 10, -4 }, { -44256, 10, -4 }, { -4256, 10, -4 }, { -17303, 10, -4 }, { -29256, 10, -4 }, { -1208, 10, -4 }, { -14256, 10, -4 }, { -4256, 10, -4 }, { 744, 10, -4 }, { -19256, 10, -4 }, { 8297, 10, -4 }, { -14256, 10, -4 }, { -9256, 10, -4 }, { 744, 10, -4 }, { 10359, 10, -4 }, { 1574, 10, -3 }, { -4256, 10, -4 }, { 10744, 10, -4 }, { 19864, 10, -4 }, { 25245, 10, -4 }, { 27307, 10, -4 }, { 744, 10, -4 }, { 15744, 10, -4 }, { 10744, 10, -4 }, { -34256, 10, -4 }, { -19256, 10, -4 }, { 14484, 10, -4 }, { 44256, 10, -4 }, { 6944, 10, -4 }, { -17356, 10, -4 }, { -9256, 10, -4 }, { 5744, 10, -4 }, { 14461, 10, -4 }, { -32356, 10, -4 }, { 13844, 10, -4 }, { 2986, 10, -3 }, { -2356, 10, -4 }, { 21944, 10, -4 }, { 13844, 10, -4 }, { -31156, 10, -4 }, { -13886, 10, -4 }, { -22356, 10, -4 }, { -24625, 10, -4 }, { 10343, 10, -4 }, { 9869, 10, -4 }, { 18624, 10, -4 }, { 48396, 10, -4 }, { 4887, 10, -3 }, { 40115, 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 { 5, 5, 5, 6, 6, 8, 9, 10, 10, 12, 13, 13, 16, 16, 17, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 8, 9, 11, 9, 15, 15, 12, 11, 14, 14, 17, 18, 19, 20, 21, 22, 24, 25, 23, 23, 26, 26 } } } } } }, 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 { 565, 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 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 '00000371E07B38000000000000000000000000000001600000003C60 8000000000005801F400001E00100000000C0CC19F063FF69FCC1C00A8033667F40082882D3132 A009D8A03EFC988D6EE2C4B99B94302A6CD413CAE827B0D0F30EA0000100000840004000020000 108000000000000000'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-[3-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)imidazo[1,2- a]pyridin-8-yl]formamide" }, { 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-[3-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)-8-imidazo[1 ,2-a]pyridinyl]formamide" }, { 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-[3-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)imida zo[1,2-a]pyridin-8-yl]formamide" }, { 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-[3-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)imidazo[1,2- a]pyridin-8-yl]formamide" }, { 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-[3-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)imidazo[1,2- a]pyridin-8-yl]methanamide" }, { 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-[3-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)imidazo[1,2- a]pyridin-8-yl]formamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H21N3O4/c1-28-20-7-5-4-6-17(20)16-10-18(25-14- 27)23-24-12-19(26(23)13-16)15-8-9-21(29-2)22(11-15)30-3/h4-14H,1-3H3,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OGRLBOHJSCZONK-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 { 42, 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 "403.15320616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "403.4" }, { 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)C2=CN=C3N2C=C(C=C3NC=O)C4=CC=CC=C4OC)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)C2=CN=C3N2C=C(C=C3NC=O)C4=CC=CC=C4OC)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 { 741, 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 "403.15320616" } }, count { heavy-atom 30, 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 } } }