PC-Compounds ::= { { id { id cid 49795390 }, 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, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 17, 28, 23, 30, 24, 29, 27, 8, 9, 11, 8, 16, 12, 27, 37, 12, 15, 16, 11, 13, 14, 31, 13, 32, 17, 18, 19, 20, 33, 21, 22, 34, 23, 35, 25, 36, 24, 38, 24, 39, 26, 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, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 3732, 10, -3 }, { 107207, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 81424, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 8453, 10, -3 }, { 8726, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 94315, 10, -4 }, { 77852, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97422, 10, -4 }, { 2866, 10, -3 }, { 80958, 10, -4 }, { 90744, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 110314, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 9346, 10, -3 }, { 5135, 10, -3 }, { 98456, 10, -4 }, { 71785, 10, -4 }, { 68671, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 76818, 10, -4 }, { 9267, 10, -3 }, { 49272, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 116207, 10, -4 }, { 11224, 10, -3 }, { 10442, 10, -3 } }, y { { -7844, 10, -4 }, { 28338, 10, -4 }, { 22156, 10, -4 }, { -37844, 10, -4 }, { 2156, 10, -4 }, { -10891, 10, -4 }, { -22844, 10, -4 }, { -7844, 10, -4 }, { 5204, 10, -4 }, { 2156, 10, -4 }, { 7156, 10, -4 }, { -12844, 10, -4 }, { -7844, 10, -4 }, { 7156, 10, -4 }, { 14709, 10, -4 }, { -2844, 10, -4 }, { 2156, 10, -4 }, { 17156, 10, -4 }, { 16771, 10, -4 }, { 22152, 10, -4 }, { 7156, 10, -4 }, { 22156, 10, -4 }, { 26276, 10, -4 }, { 17156, 10, -4 }, { 31657, 10, -4 }, { 33719, 10, -4 }, { -27844, 10, -4 }, { -12844, 10, -4 }, { 32156, 10, -4 }, { 37844, 10, -4 }, { 13356, 10, -4 }, { -10944, 10, -4 }, { -2844, 10, -4 }, { 20256, 10, -4 }, { 12156, 10, -4 }, { 20873, 10, -4 }, { -25944, 10, -4 }, { 4056, 10, -4 }, { 28356, 10, -4 }, { 36272, 10, -4 }, { 39612, 10, -4 }, { -24744, 10, -4 }, { -7474, 10, -4 }, { -15944, 10, -4 }, { -18213, 10, -4 }, { 32156, 10, -4 }, { 38356, 10, -4 }, { 32156, 10, -4 }, { 35918, 10, -4 }, { 43737, 10, -4 }, { 3977, 10, -3 } }, 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, 14, 14, 15, 15, 17, 18, 19, 20, 21, 22, 23, 25 }, aid2 { 8, 9, 11, 8, 16, 12, 16, 11, 13, 13, 17, 18, 19, 20, 21, 22, 23, 25, 24, 24, 26, 26 } } } } } }, 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 { 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 A009D8A03E7C988C6FE2C4B99B9430286DD417C8E827B0F0FF0EA0000108000800004000021000 100000000000000000'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-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-[6-(2,4-dimethoxyphenyl)-3-(3-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-[6-(2,4-dimethoxyphenyl)-3-(3-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-[6-(2,4-dimethoxyphenyl)-3-(3-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-[6-(2,4-dimethoxyphenyl)-3-(3-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-[6-(2,4-dimethoxyphenyl)-3-(3-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/c1-28-17-6-4-5-15(9-17)21-12-24-23-20( 25-14-27)10-16(13-26(21)23)19-8-7-18(29-2)11-22(19)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 "SDIPCXFAOKSWQS-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=CC(=C(C=C1)C2=CN3C(=CN=C3C(=C2)NC=O)C4=CC(=CC=C4)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(=CC=C4)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 { 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 } } }