PC-Compounds ::= { { id { id cid 49795586 }, 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, 55 }, element { o, 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, c, h, h, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 29, 22, 30, 25, 31, 27, 32, 28, 9, 10, 12, 10, 17, 13, 28, 39, 15, 17, 13, 12, 14, 16, 33, 14, 34, 19, 20, 18, 21, 35, 24, 22, 36, 23, 37, 26, 38, 25, 25, 40, 27, 41, 27, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 3732, 10, -3 }, { 107207, 10, -4 }, { 9385, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 8453, 10, -3 }, { 45981, 10, -4 }, { 8726, 10, -3 }, { 3732, 10, -3 }, { 94315, 10, -4 }, { 77852, 10, -4 }, { 45981, 10, -4 }, { 97422, 10, -4 }, { 80958, 10, -4 }, { 2866, 10, -3 }, { 90744, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 113886, 10, -4 }, { 87172, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 9346, 10, -3 }, { 98456, 10, -4 }, { 71785, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 76818, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 49272, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 109271, 10, -4 }, { 118026, 10, -4 }, { 1185, 10, -2 }, { 91786, 10, -4 }, { 83031, 10, -4 }, { 82557, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { -14256, 10, -4 }, { 21926, 10, -4 }, { 36813, 10, -4 }, { 15744, 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 }, { -14256, 10, -4 }, { 8297, 10, -4 }, { 744, 10, -4 }, { -9256, 10, -4 }, { -4256, 10, -4 }, { 10359, 10, -4 }, { 1574, 10, -3 }, { 10744, 10, -4 }, { 19864, 10, -4 }, { 25245, 10, -4 }, { 744, 10, -4 }, { 27307, 10, -4 }, { 15744, 10, -4 }, { 10744, 10, -4 }, { -34256, 10, -4 }, { -19256, 10, -4 }, { 14484, 10, -4 }, { 44256, 10, -4 }, { 25744, 10, -4 }, { 6944, 10, -4 }, { -17356, 10, -4 }, { -9256, 10, -4 }, { 5744, 10, -4 }, { 14461, 10, -4 }, { 13844, 10, -4 }, { -32356, 10, -4 }, { 2986, 10, -3 }, { -2356, 10, -4 }, { 21944, 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 }, { 25744, 10, -4 }, { 31944, 10, -4 }, { 25744, 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 { 6, 6, 6, 7, 7, 9, 10, 11, 11, 13, 15, 15, 16, 16, 18, 19, 20, 21, 22, 23, 24, 26 }, aid2 { 9, 10, 12, 10, 17, 17, 13, 12, 14, 14, 19, 20, 18, 21, 24, 22, 23, 26, 25, 25, 27, 27 } } } } } }, 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 { 61, 10, 1 } }, { 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 6 }, { 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 7 }, { 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 A009D8A03EFC988D6FE2C4B99B94302A6DD417CAE827B0F0FF0EA0000108000840004000021000 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-[6-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)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-[6-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-8-imida zo[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-[6-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)i midazo[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-[6-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)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-[6-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)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-[6-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)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/C24H23N3O5/c1-29-17-6-7-18(22(11-17)31-3)16-9-19( 26-14-28)24-25-12-20(27(24)13-16)15-5-8-21(30-2)23(10-15)32-4/h5-14H,1-4H3,(H, 26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BVVGNRZFECOTBX-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 { 41, 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 "433.16377084" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H23N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "433.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1)C2=CN3C(=CN=C3C(=C2)NC=O)C4=CC(=C(C=C4)OC) OC)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=CC(=C(C=C1)C2=CN3C(=CN=C3C(=C2)NC=O)C4=CC(=C(C=C4)OC) OC)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 { 833, 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 "433.16377084" } }, count { heavy-atom 32, 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 } } }