PC-Compounds ::= { { id { id cid 3086242 }, 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 }, element { cl, o, n, n, n, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 8, 11, 6, 10, 13, 7, 10, 8, 14, 7, 9, 8, 14, 20, 21, 12, 22, 23, 15, 16, 24, 25, 26, 27, 17, 18, 28, 19, 29, 19, 30, 31 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 64103, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 69939, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 6721, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 76139, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 73103, 10, -4 }, { 69136, 10, -4 }, { 61317, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -16276, 10, -4 }, { -1276, 10, -4 }, { 26771, 10, -4 }, { 10676, 10, -4 }, { 13724, 10, -4 }, { 23724, 10, -4 }, { 13724, 10, -4 }, { 8724, 10, -4 }, { 28724, 10, -4 }, { 18724, 10, -4 }, { -6276, 10, -4 }, { -16276, 10, -4 }, { 36276, 10, -4 }, { 23724, 10, -4 }, { -21276, 10, -4 }, { -21276, 10, -4 }, { -31276, 10, -4 }, { -31276, 10, -4 }, { -36276, 10, -4 }, { 34924, 10, -4 }, { 18724, 10, -4 }, { -45, 10, -3 }, { -7353, 10, -4 }, { 3435, 10, -3 }, { 4217, 10, -3 }, { 38202, 10, -4 }, { 26824, 10, -4 }, { -18176, 10, -4 }, { -34376, 10, -4 }, { -34376, 10, -4 }, { -42476, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 12, 12, 15, 16, 17, 18 }, aid2 { 6, 10, 7, 10, 8, 14, 7, 9, 8, 14, 15, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 304, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07320000400000000000000000000000001600000003C40 0000000000005801FC00001E02000000000C0AE19E263FD4B70C1400A0033467640482882D3177 A009D8203D7E988E6EE2C5FBDB9F3C28EEC01BD8E82790D0200E00000000000100000000000000 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(2-chlorophenyl)methoxy]-1-methyl-imidazo[4,5-c]pyridine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(2-chlorophenyl)methoxy]-1-methylimidazo[4,5-c]pyridine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(2-chlorophenyl)methoxy]-1-methylimidazo[4,5-c]pyridine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(2-chlorophenyl)methoxy]-1-methylimidazo[4,5-c]pyridine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(2-chlorophenyl)methoxy]-1-methyl-imidazo[4,5-c]pyridine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(2-chlorobenzyl)oxy-1-methyl-imidazo[4,5-c]pyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H12ClN3O/c1-18-9-17-13-12(18)6-7-16-14(13)19-8 -10-4-2-3-5-11(10)15/h2-7,9H,8H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XRGNABQSJLQUGV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "273.0668897" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H12ClN3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "273.72" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=NC2=C1C=CN=C2OCC3=CC=CC=C3Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=NC2=C1C=CN=C2OCC3=CC=CC=C3Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 399, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "273.0668897" } }, count { heavy-atom 19, 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 } } }