PC-Compounds ::= { { id { id cid 15945477 }, 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, 52, 53, 54 }, element { s, f, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 14, 15, 29, 13, 26, 30, 8, 13, 40, 16, 17, 43, 15, 17, 9, 10, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 41, 42, 16, 18, 19, 20, 21, 22, 23, 24, 44, 25, 45, 27, 46, 28, 47, 26, 48, 26, 49, 29, 50, 29, 51, 52, 53, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 52, 53, 54 }, conformers { { x { { 66112, 10, -4 }, { 2, 10, 0 }, { 85133, 10, -4 }, { 48511, 10, -4 }, { 90486, 10, -4 }, { 40421, 10, -4 }, { 53511, 10, -4 }, { 99996, 10, -4 }, { 103086, 10, -4 }, { 108086, 10, -4 }, { 113086, 10, -4 }, { 116177, 10, -4 }, { 83054, 10, -4 }, { 73544, 10, -4 }, { 56602, 10, -4 }, { 48511, 10, -4 }, { 43511, 10, -4 }, { 48511, 10, -4 }, { 37634, 10, -4 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 27688, 10, -4 }, { 41701, 10, -4 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 48511, 10, -4 }, { 2181, 10, -3 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 57172, 10, -4 }, { 99026, 10, -4 }, { 97022, 10, -4 }, { 103734, 10, -4 }, { 112235, 10, -4 }, { 103938, 10, -4 }, { 112438, 10, -4 }, { 119151, 10, -4 }, { 12184, 10, -3 }, { 119277, 10, -4 }, { 89197, 10, -4 }, { 76454, 10, -4 }, { 68658, 10, -4 }, { 34525, 10, -4 }, { 34482, 10, -4 }, { 62541, 10, -4 }, { 25167, 10, -4 }, { 47867, 10, -4 }, { 34482, 10, -4 }, { 62541, 10, -4 }, { 15644, 10, -4 }, { 38345, 10, -4 }, { 54072, 10, -4 }, { 62541, 10, -4 }, { 60272, 10, -4 } }, y { { 1413, 10, -4 }, { 46374, 10, -4 }, { -4767, 10, -4 }, { -41374, 10, -4 }, { 11706, 10, -4 }, { 4503, 10, -4 }, { 14014, 10, -4 }, { 8615, 10, -4 }, { -895, 10, -4 }, { 14493, 10, -4 }, { -895, 10, -4 }, { 8615, 10, -4 }, { 5014, 10, -4 }, { 8104, 10, -4 }, { 4503, 10, -4 }, { -1375, 10, -4 }, { 14014, 10, -4 }, { -11374, 10, -4 }, { 22104, 10, -4 }, { -16374, 10, -4 }, { -16374, 10, -4 }, { 21059, 10, -4 }, { 31239, 10, -4 }, { -26374, 10, -4 }, { -26374, 10, -4 }, { -31374, 10, -4 }, { 29149, 10, -4 }, { 3933, 10, -3 }, { 38284, 10, -4 }, { -46374, 10, -4 }, { 14739, 10, -4 }, { -2184, 10, -4 }, { -7061, 10, -4 }, { 19101, 10, -4 }, { 19101, 10, -4 }, { -7061, 10, -4 }, { -2184, 10, -4 }, { 6094, 10, -4 }, { 13985, 10, -4 }, { 1777, 10, -3 }, { 13579, 10, -4 }, { 11922, 10, -4 }, { 2587, 10, -4 }, { -13274, 10, -4 }, { -13274, 10, -4 }, { 15395, 10, -4 }, { 31888, 10, -4 }, { -29474, 10, -4 }, { -29474, 10, -4 }, { 28501, 10, -4 }, { 44994, 10, -4 }, { -51744, 10, -4 }, { -49474, 10, -4 }, { -41005, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 15, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 16, 17, 15, 17, 16, 20, 21, 22, 23, 24, 25, 27, 28, 26, 26, 29, 29 } } } } } }, 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 { 547, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 7 }, { 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 '00000371E07B31004000000000000000000000000001E20000003060 0000000000000001D000001F04100000000C2CC5DF0EB39796C99408A8032772740082D82DE138 B00999B42E5C988C6EA2E4B91B9430286CD613E8E82790D0830E20000000000000004000000000 000000000000000000'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 "N-cyclopentyl-2-[[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1 H-imidazol-4-yl]sulfanyl]acetamide" }, { 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 "N-cyclopentyl-2-[[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1 H-imidazol-4-yl]thio]acetamide" }, { 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 "N-cyclopentyl-2-[[2-(4-fluorophenyl)-5-(4-methoxyph enyl)-1H-imidazol-4-yl]sulfanyl]acetamide" }, { 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 "N-cyclopentyl-2-[[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1 H-imidazol-4-yl]sulfanyl]acetamide" }, { 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 "N-cyclopentyl-2-[[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1 H-imidazol-4-yl]sulfanyl]ethanamide" }, { 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 "N-cyclopentyl-2-[[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1 H-imidazol-4-yl]thio]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H24FN3O2S/c1-29-19-12-8-15(9-13-19)21-23(30-14 -20(28)25-18-4-2-3-5-18)27-22(26-21)16-6-10-17(24)11-7-16/h6-13,18H,2-5,14H2,1 H3,(H,25,28)(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JJEPJRWABJVGHL-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 { 49, 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 "425.15732635" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H24FN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "425.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(C=C3)F)SCC(=O)NC4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(C=C3)F)SCC(=O)NC4CCCC4" }, { 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 { 923, 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 "425.15732635" } }, 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 } } }