PC-Compounds ::= { { id { id cid 51360338 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { f, f, f, o, o, o, n, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 38, 38, 39, 39, 41, 41, 41 }, aid2 { 37, 37, 37, 22, 26, 37, 40, 41, 17, 18, 19, 14, 20, 22, 22, 24, 52, 12, 23, 32, 13, 23, 13, 15, 16, 42, 17, 43, 44, 18, 45, 46, 47, 48, 49, 50, 21, 23, 51, 24, 25, 26, 27, 28, 29, 53, 31, 33, 54, 30, 55, 30, 56, 57, 34, 58, 35, 36, 34, 59, 60, 38, 61, 39, 62, 40, 63, 40, 64, 65, 66, 67 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 7, top 21, bottom 23, below 51, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 27792, 10, -4 }, { 31916, 10, -4 }, { 20069, 10, -4 }, { 62619, 10, -4 }, { 39639, 10, -4 }, { 73147, 10, -4 }, { 56103, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 73077, 10, -4 }, { 76414, 10, -4 }, { 83021, 10, -4 }, { 85083, 10, -4 }, { 49889, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 46318, 10, -4 }, { 62781, 10, -4 }, { 59209, 10, -4 }, { 3732, 10, -3 }, { 52531, 10, -4 }, { 52619, 10, -4 }, { 68994, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 42746, 10, -4 }, { 55637, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 36067, 10, -4 }, { 73095, 10, -4 }, { 48959, 10, -4 }, { 39174, 10, -4 }, { 64443, 10, -4 }, { 81764, 10, -4 }, { 29854, 10, -4 }, { 6446, 10, -3 }, { 81781, 10, -4 }, { 73129, 10, -4 }, { 81816, 10, -4 }, { 5403, 10, -3 }, { 37742, 10, -4 }, { 39385, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 46112, 10, -4 }, { 40179, 10, -4 }, { 6825, 10, -3 }, { 66607, 10, -4 }, { 61135, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 61704, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 3, 10, 0 }, { 50885, 10, -4 }, { 35033, 10, -4 }, { 59068, 10, -4 }, { 87128, 10, -4 }, { 59096, 10, -4 }, { 87156, 10, -4 }, { 84906, 10, -4 }, { 8719, 10, -3 }, { 78725, 10, -4 } }, y { { 5515, 10, -4 }, { -14055, 10, -4 }, { -6332, 10, -4 }, { -44152, 10, -4 }, { -2208, 10, -4 }, { 53107, 10, -4 }, { -7589, 10, -4 }, { -36104, 10, -4 }, { -52199, 10, -4 }, { 13107, 10, -4 }, { -2725, 10, -4 }, { 12045, 10, -4 }, { 226, 10, -3 }, { -26599, 10, -4 }, { -19156, 10, -4 }, { -24537, 10, -4 }, { -9651, 10, -4 }, { -15032, 10, -4 }, { 1917, 10, -4 }, { -39152, 10, -4 }, { 936, 10, -3 }, { -44152, 10, -4 }, { 3979, 10, -4 }, { -49152, 10, -4 }, { -34152, 10, -4 }, { 7297, 10, -4 }, { 18865, 10, -4 }, { -54152, 10, -4 }, { -39152, 10, -4 }, { -49152, 10, -4 }, { 1474, 10, -3 }, { 23107, 10, -4 }, { 26308, 10, -4 }, { 24246, 10, -4 }, { 28122, 10, -4 }, { 28092, 10, -4 }, { -427, 10, -3 }, { 38122, 10, -4 }, { 38092, 10, -4 }, { 43107, 10, -4 }, { 58092, 10, -4 }, { -31214, 10, -4 }, { -16236, 10, -4 }, { -24035, 10, -4 }, { -30733, 10, -4 }, { -2541, 10, -3 }, { -3454, 10, -4 }, { -8777, 10, -4 }, { -17952, 10, -4 }, { -10153, 10, -4 }, { 781, 10, -3 }, { -58092, 10, -4 }, { -27952, 10, -4 }, { 20143, 10, -4 }, { -60352, 10, -4 }, { -36052, 10, -4 }, { -52252, 10, -4 }, { 13462, 10, -4 }, { 32201, 10, -4 }, { 2886, 10, -3 }, { 25031, 10, -4 }, { 24983, 10, -4 }, { 41231, 10, -4 }, { 41183, 10, -4 }, { 52717, 10, -4 }, { 61183, 10, -4 }, { 63467, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 12, 19, 20, 20, 21, 21, 24, 25, 26, 27, 28, 29, 31, 32, 32, 33, 35, 36, 38, 39 }, aid2 { 20, 22, 22, 24, 12, 23, 13, 23, 13, 21, 24, 25, 26, 27, 28, 29, 31, 33, 30, 30, 34, 35, 36, 34, 38, 39, 40, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 885, 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 10 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB180000000000000000000000000000162C000003C60 C100000000005801D400001F00180000000C2CC19B1633D687C80400AA0226627400820C232122 801D88003E7C888C6622C4F99B9430286ED613C8E827B0C0A00E00400000000800200080000000 100040000000000000'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 "3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluorometh oxy)phenyl]methyl]-4-piperidyl]-1H-benzimidazol-2-one" }, { 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 "3-[1-[[1-(4-methoxyphenyl)-5-tetrazolyl]-[2-(trifluorometh oxy)phenyl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one" }, { 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 "3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluorometh oxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one" }, { 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 "3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluorometh oxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one" }, { 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 "3-[1-[[1-(4-methoxyphenyl)-1,2,3,4-tetrazol-5-yl]-[2-(trif luoromethyloxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one" }, { 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 "3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluorometh oxy)phenyl]methyl]-4-piperidyl]-1H-benzimidazol-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H26F3N7O3/c1-40-20-12-10-19(11-13-20)38-26(33- 34-35-38)25(21-6-2-5-9-24(21)41-28(29,30)31)36-16-14-18(15-17-36)37-23-8-4-3-7 -22(23)32-27(37)39/h2-13,18,25H,14-17H2,1H3,(H,32,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GHTDYGDPRCLIQW-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "565.20492220" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H26F3N7O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "565.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)N2C(=NN=N2)C(C3=CC=CC=C3OC(F)(F)F)N4CCC(CC4 )N5C6=CC=CC=C6NC5=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)N2C(=NN=N2)C(C3=CC=CC=C3OC(F)(F)F)N4CCC(CC4 )N5C6=CC=CC=C6NC5=O" }, { 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 { 976, 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 "565.20492220" } }, count { heavy-atom 41, 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 } } }