PC-Compounds ::= { { id { id cid 66485719 }, 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 }, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 19, 23, 6, 14, 7, 9, 25, 7, 11, 7, 8, 24, 12, 13, 10, 11, 17, 18, 26, 15, 27, 16, 28, 20, 29, 30, 19, 31, 19, 32, 21, 33, 22, 34, 35, 36, 37, 23, 38, 23, 39 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 24, parity any, type tetrahedral } }, 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 }, conformers { { x { { 45981, 10, -4 }, { 81737, 10, -4 }, { 3732, 10, -3 }, { 55686, 10, -4 }, { 63776, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 69535, 10, -4 }, { 70468, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63657, 10, -4 }, { 7948, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 67725, 10, -4 }, { 83548, 10, -4 }, { 7767, 10, -3 }, { 45981, 10, -4 }, { 51079, 10, -4 }, { 76634, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 57491, 10, -4 }, { 83125, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 6408, 10, -3 }, { 89714, 10, -4 } }, y { { -46783, 10, -4 }, { 46783, 10, -4 }, { -1783, 10, -4 }, { 8162, 10, -4 }, { -585, 10, -3 }, { -6783, 10, -4 }, { -1783, 10, -4 }, { -16783, 10, -4 }, { 10241, 10, -4 }, { 19377, 10, -4 }, { 1581, 10, -4 }, { -21783, 10, -4 }, { -21783, 10, -4 }, { -6783, 10, -4 }, { -31783, 10, -4 }, { -31783, 10, -4 }, { 27467, 10, -4 }, { 20422, 10, -4 }, { -36783, 10, -4 }, { -1783, 10, -4 }, { 36602, 10, -4 }, { 29558, 10, -4 }, { 37648, 10, -4 }, { -583, 10, -4 }, { 12311, 10, -4 }, { 933, 10, -4 }, { -18683, 10, -4 }, { -18683, 10, -4 }, { -11533, 10, -4 }, { -11533, 10, -4 }, { -34883, 10, -4 }, { -34883, 10, -4 }, { 26819, 10, -4 }, { 15406, 10, -4 }, { 3586, 10, -4 }, { 1317, 10, -4 }, { -7152, 10, -4 }, { 41618, 10, -4 }, { 30206, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 8, 8, 9, 10, 10, 12, 13, 15, 16, 17, 18, 21, 22 }, aid2 { 7, 9, 7, 11, 3, 12, 13, 11, 17, 18, 15, 16, 19, 19, 21, 22, 23, 23 } } } } } }, 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 { 355, 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 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 5 }, { 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 '00000371E07B20000600000000000000000000000001600000003060 0000000000000001D000001E02100000000C1EE19F263F9096C99400A0033667640482802DB117 A009D920387E988A6EA2C1BB199730086CD003D8E82790C0A00E04000000000000000800000000 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 "5-(4-chlorophenyl)-2-[(4-chlorophenyl)-ethoxy-methyl]-1H-i midazole" }, { 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 "5-(4-chlorophenyl)-2-[(4-chlorophenyl)-ethoxymethyl]-1H-im idazole" }, { 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 "5-(4-chlorophenyl)-2-[(4-chlorophenyl)-ethoxymethyl]-1H -imidazole" }, { 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 "5-(4-chlorophenyl)-2-[(4-chlorophenyl)-ethoxymethyl]-1H-im idazole" }, { 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 "5-(4-chlorophenyl)-2-[(4-chlorophenyl)-ethoxy-methyl]-1H-i midazole" }, { 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 "5-(4-chlorophenyl)-2-[(4-chlorophenyl)-ethoxy-methyl]-1H-i midazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16Cl2N2O/c1-2-23-17(13-5-9-15(20)10-6-13)18-2 1-11-16(22-18)12-3-7-14(19)8-4-12/h3-11,17H,2H2,1H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ORVOFCCFHPJZCS-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 { 47, 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 "346.0639685" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16Cl2N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(C1=CC=C(C=C1)Cl)C2=NC=C(N2)C3=CC=C(C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(C1=CC=C(C=C1)Cl)C2=NC=C(N2)C3=CC=C(C=C3)Cl" }, { 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 { 379, 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 "346.0639685" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }