PC-Compounds ::= { { id { id cid 51049830 }, 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 { f, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 18, 17, 27, 5, 8, 12, 10, 12, 6, 10, 7, 28, 29, 9, 30, 31, 11, 32, 33, 13, 34, 35, 14, 15, 36, 37, 38, 16, 39, 40, 18, 19, 17, 20, 41, 42, 43, 21, 23, 24, 44, 22, 45, 25, 46, 25, 47, 26, 48, 26, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, 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 { { 54164, 10, -4 }, { 72809, 10, -4 }, { 66485, 10, -4 }, { 79575, 10, -4 }, { 63395, 10, -4 }, { 53884, 10, -4 }, { 46453, 10, -4 }, { 60607, 10, -4 }, { 36942, 10, -4 }, { 71485, 10, -4 }, { 64674, 10, -4 }, { 76485, 10, -4 }, { 29511, 10, -4 }, { 71485, 10, -4 }, { 58796, 10, -4 }, { 2, 10, 0 }, { 62864, 10, -4 }, { 62824, 10, -4 }, { 80145, 10, -4 }, { 48851, 10, -4 }, { 56986, 10, -4 }, { 42973, 10, -4 }, { 62824, 10, -4 }, { 80145, 10, -4 }, { 47041, 10, -4 }, { 71485, 10, -4 }, { 76876, 10, -4 }, { 48998, 10, -4 }, { 56795, 10, -4 }, { 51338, 10, -4 }, { 43542, 10, -4 }, { 55467, 10, -4 }, { 563, 10, -2 }, { 32056, 10, -4 }, { 39853, 10, -4 }, { 69814, 10, -4 }, { 68981, 10, -4 }, { 80129, 10, -4 }, { 34396, 10, -4 }, { 266, 10, -2 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 85514, 10, -4 }, { 46329, 10, -4 }, { 59508, 10, -4 }, { 36807, 10, -4 }, { 57455, 10, -4 }, { 85514, 10, -4 }, { 43396, 10, -4 }, { 71485, 10, -4 }, { 8254, 10, -3 }, { 79398, 10, -4 }, { 71212, 10, -4 } }, y { { -2501, 10, -3 }, { 35875, 10, -4 }, { 378, 10, -4 }, { -9132, 10, -4 }, { -9132, 10, -4 }, { -12222, 10, -4 }, { -5531, 10, -4 }, { 8468, 10, -4 }, { -8621, 10, -4 }, { -1501, 10, -3 }, { 17604, 10, -4 }, { 378, 10, -4 }, { -193, 10, -3 }, { -2501, 10, -3 }, { 25694, 10, -4 }, { -502, 10, -3 }, { 3483, 10, -3 }, { -3001, 10, -3 }, { -3001, 10, -3 }, { 24649, 10, -4 }, { 4292, 10, -3 }, { 32739, 10, -4 }, { -4001, 10, -3 }, { -4001, 10, -3 }, { 41874, 10, -4 }, { -4501, 10, -3 }, { 4501, 10, -3 }, { -1604, 10, -3 }, { -17697, 10, -4 }, { -1714, 10, -4 }, { -57, 10, -4 }, { 11935, 10, -4 }, { 4008, 10, -4 }, { -12438, 10, -4 }, { -14096, 10, -4 }, { 14137, 10, -4 }, { 22064, 10, -4 }, { 5394, 10, -4 }, { 1887, 10, -4 }, { 3544, 10, -4 }, { 876, 10, -4 }, { -6936, 10, -4 }, { -10917, 10, -4 }, { -2691, 10, -3 }, { 18985, 10, -4 }, { 48584, 10, -4 }, { 32091, 10, -4 }, { -4311, 10, -3 }, { -4311, 10, -3 }, { 4689, 10, -3 }, { -5121, 10, -3 }, { 42488, 10, -4 }, { 50674, 10, -4 }, { 47532, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 14, 14, 15, 15, 17, 18, 19, 20, 21, 22, 23, 24 }, aid2 { 5, 12, 10, 12, 10, 18, 19, 17, 20, 21, 23, 24, 22, 25, 25, 26, 26 } } } } } }, 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 { 421, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 9 }, { 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 '00000371E07B21000000000000000000000000000001600000003060 0000000000000001D000001F00000000000C0CC19E0E3796970C1400A0032463640082882D3130 A009D8203E5C988C6EA2C4B91B9430286CC013C8E827B0C0E00E00000000000800000000000000 100000000000000000'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 "4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentyl-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 "4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylim 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 "4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylim idazole" }, { 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 "4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylim 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 "4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentyl-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-amyl-4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imid azole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H27FN2O/c1-3-4-5-13-21-23(19-11-7-8-12-20(19)2 4)25-17-26(21)16-15-18-10-6-9-14-22(18)27-2/h6-12,14,17H,3-5,13,15-16H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JMMOWYFHYYBNJB-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 { 59, 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 "366.21074165" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H27FN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=CC=C3F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=CC=C3F" }, { 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 { 27, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.21074165" } }, count { heavy-atom 27, 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 } } }