PC-Compounds ::= { { id { id cid 51361301 }, 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 }, element { cl, cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 14, 19, 12, 23, 6, 9, 11, 8, 9, 7, 8, 10, 24, 25, 12, 13, 15, 16, 14, 26, 18, 17, 27, 17, 19, 28, 20, 29, 30, 21, 31, 22, 22, 32, 23, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 51406, 10, -4 }, { 77157, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 5855, 10, -3 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 51871, 10, -4 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54978, 10, -4 }, { 42086, 10, -4 }, { 2866, 10, -3 }, { 77157, 10, -4 }, { 48299, 10, -4 }, { 35408, 10, -4 }, { 86668, 10, -4 }, { 38514, 10, -4 }, { 86668, 10, -4 }, { 64019, 10, -4 }, { 62375, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 61044, 10, -4 }, { 4016, 10, -3 }, { 23291, 10, -4 }, { 75241, 10, -4 }, { 29341, 10, -4 }, { 91683, 10, -4 }, { 34374, 10, -4 }, { 91683, 10, -4 } }, y { { -10724, 10, -4 }, { 30724, 10, -4 }, { -12634, 10, -4 }, { -15724, 10, -4 }, { -28772, 10, -4 }, { -12677, 10, -4 }, { -3172, 10, -4 }, { -20724, 10, -4 }, { -25724, 10, -4 }, { 4271, 10, -4 }, { -10724, 10, -4 }, { -20724, 10, -4 }, { -30724, 10, -4 }, { -15724, 10, -4 }, { 13776, 10, -4 }, { 2209, 10, -4 }, { -25724, 10, -4 }, { -28815, 10, -4 }, { 21219, 10, -4 }, { 9652, 10, -4 }, { -25724, 10, -4 }, { 19157, 10, -4 }, { -15724, 10, -4 }, { -6092, 10, -4 }, { 1707, 10, -4 }, { -4524, 10, -4 }, { -36924, 10, -4 }, { 15055, 10, -4 }, { -3684, 10, -4 }, { -28824, 10, -4 }, { -34711, 10, -4 }, { 8373, 10, -4 }, { -29369, 10, -4 }, { 23772, 10, -4 }, { -1208, 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 }, aid1 { 3, 3, 4, 4, 4, 5, 5, 6, 9, 10, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21 }, aid2 { 12, 23, 6, 9, 11, 8, 9, 8, 13, 15, 16, 14, 18, 17, 17, 19, 20, 21, 22, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 411, 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 2 }, { 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 0 }, { 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 3 }, { 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 '00000371C07B20000600000000000000000000000001624000003C40 0000000000005801FC00001E02000000000C0EE19F263DB49F0C1C40A803BE77E40482882D3737 A009D821BE7ED88E6EFAC5BFBBD739A8EEC013D8E9E798D9F39E00000020000000000000004000 000000000000000000'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 "6-chloro-3-[(3-chlorophenyl)methyl]-2-(2-furyl)imidazo[1,2 -a]pyridine" }, { 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 "6-chloro-3-[(3-chlorophenyl)methyl]-2-(2-furanyl)imidazo[1 ,2-a]pyridine" }, { 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 "6-chloro-3-[(3-chlorophenyl)methyl]-2-(furan-2-yl)imidazo[ 1,2-a]pyridine" }, { 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 "6-chloro-3-[(3-chlorophenyl)methyl]-2-(furan-2-yl)imidazo[ 1,2-a]pyridine" }, { 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 "6-chloranyl-3-[(3-chlorophenyl)methyl]-2-(furan-2-yl)imida zo[1,2-a]pyridine" }, { 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 "6-chloro-3-(3-chlorobenzyl)-2-(2-furyl)imidazo[1,2-a]pyrid ine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H12Cl2N2O/c19-13-4-1-3-12(9-13)10-15-18(16-5-2 -8-23-16)21-17-7-6-14(20)11-22(15)17/h1-9,11H,10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BRIXXSCSWZQOIJ-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 { 57, 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 "342.0326684" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H12Cl2N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)Cl)CC2=C(N=C3N2C=C(C=C3)Cl)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)Cl)CC2=C(N=C3N2C=C(C=C3)Cl)C4=CC=CO4" }, { 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 { 304, 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 "342.0326684" } }, count { heavy-atom 23, 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 } } }