PC-Compounds ::= { { id { id cid 46944020 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 23, 20, 29, 21, 30, 22, 31, 28, 9, 10, 12, 10, 16, 14, 28, 37, 11, 16, 14, 18, 19, 13, 32, 15, 17, 15, 33, 34, 23, 24, 21, 35, 20, 36, 22, 22, 25, 26, 38, 27, 39, 27, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, 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 }, { 6562, 10, -3 }, { 8519, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 72764, 10, -4 }, { 63301, 10, -4 }, { 7587, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 786, 10, -2 }, { 3732, 10, -3 }, { 69192, 10, -4 }, { 85655, 10, -4 }, { 88762, 10, -4 }, { 72298, 10, -4 }, { 82083, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 105225, 10, -4 }, { 68726, 10, -4 }, { 94975, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 848, 10, -2 }, { 63125, 10, -4 }, { 89796, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 40611, 10, -4 }, { 100611, 10, -4 }, { 109366, 10, -4 }, { 10984, 10, -3 }, { 7462, 10, -3 }, { 70653, 10, -4 }, { 62833, 10, -4 }, { 96254, 10, -4 }, { 101042, 10, -4 }, { 93696, 10, -4 } }, y { { -13224, 10, -4 }, { 22958, 10, -4 }, { 33719, 10, -4 }, { 37844, 10, -4 }, { -43224, 10, -4 }, { -3224, 10, -4 }, { -16272, 10, -4 }, { -28224, 10, -4 }, { -177, 10, -4 }, { -13224, 10, -4 }, { 9328, 10, -4 }, { 1776, 10, -4 }, { -3224, 10, -4 }, { -18224, 10, -4 }, { -13224, 10, -4 }, { -8224, 10, -4 }, { 1776, 10, -4 }, { 16771, 10, -4 }, { 1139, 10, -3 }, { 20895, 10, -4 }, { 26276, 10, -4 }, { 28338, 10, -4 }, { -3224, 10, -4 }, { 11776, 10, -4 }, { 1776, 10, -4 }, { 16776, 10, -4 }, { 11776, 10, -4 }, { -33224, 10, -4 }, { 15515, 10, -4 }, { 43224, 10, -4 }, { 39906, 10, -4 }, { 7976, 10, -4 }, { -16324, 10, -4 }, { -8224, 10, -4 }, { 15492, 10, -4 }, { 6776, 10, -4 }, { -31324, 10, -4 }, { 14876, 10, -4 }, { -1324, 10, -4 }, { 22976, 10, -4 }, { 14876, 10, -4 }, { -30124, 10, -4 }, { 11374, 10, -4 }, { 109, 10, -2 }, { 19655, 10, -4 }, { 41298, 10, -4 }, { 49118, 10, -4 }, { 45151, 10, -4 }, { 33839, 10, -4 }, { 41184, 10, -4 }, { 45973, 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, 12, 13, 14, 17, 17, 18, 19, 20, 21, 23, 24, 25, 26 }, aid2 { 9, 10, 12, 10, 16, 16, 14, 18, 19, 13, 15, 15, 23, 24, 21, 20, 22, 22, 25, 26, 27, 27 } } } } } }, 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 { 585, 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 '00000371E07B38000400000000000000000000000001600000003C60 8000000000005801F400001E02100000000C0EC19F263FF69FCC1C00A8033667F40082882D3137 A009D8A03EFE988D6FE2C5BB9B94302A6DD417CAE827B0F0FF0EA0000108000140004000021000 028000000000000000'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-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)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-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-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-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)imi dazo[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-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)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-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)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-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)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/C23H20ClN3O4/c1-29-20-9-14(10-21(30-2)22(20)31-3) 19-11-25-23-18(26-13-28)8-15(12-27(19)23)16-6-4-5-7-17(16)24/h4-13H,1-3H3,(H,2 6,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BNQLYJOEVHRPEZ-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 { 48, 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 "437.1142338" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20ClN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.9" }, { 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(=CC(=C1OC)OC)C2=CN=C3N2C=C(C=C3NC=O)C4=CC=CC=C4Cl" }, { 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(=CC(=C1OC)OC)C2=CN=C3N2C=C(C=C3NC=O)C4=CC=CC=C4Cl" }, { 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 "437.1142338" } }, count { heavy-atom 31, 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 } } }