PC-Compounds ::= { { id { id cid 1305832 }, 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, n, 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, 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, 4, 5, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34 }, aid2 { 15, 18, 35, 24, 12, 14, 15, 8, 9, 13, 7, 12, 15, 19, 10, 19, 24, 27, 45, 13, 36, 37, 16, 17, 20, 38, 21, 39, 24, 40, 41, 23, 22, 42, 22, 43, 44, 25, 26, 28, 46, 29, 47, 30, 31, 32, 48, 32, 49, 33, 50, 34, 51, 52, 35, 53, 35, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 { { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 52791, 10, -4 }, { 40981, 10, -4 }, { 37891, 10, -4 }, { 57791, 10, -4 }, { 4301, 10, -3 }, { 41964, 10, -4 }, { 2866, 10, -3 }, { 50981, 10, -4 }, { 56859, 10, -4 }, { 63582, 10, -4 }, { 45981, 10, -4 }, { 65661, 10, -4 }, { 71013, 10, -4 }, { 3732, 10, -3 }, { 511, 10, -2 }, { 75171, 10, -4 }, { 80524, 10, -4 }, { 82603, 10, -4 }, { 53179, 10, -4 }, { 3732, 10, -3 }, { 6269, 10, -3 }, { 45748, 10, -4 }, { 2866, 10, -3 }, { 64769, 10, -4 }, { 47827, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 57337, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 61166, 10, -4 }, { 61999, 10, -4 }, { 61053, 10, -4 }, { 69724, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 7646, 10, -3 }, { 85131, 10, -4 }, { 88499, 10, -4 }, { 23291, 10, -4 }, { 67297, 10, -4 }, { 39851, 10, -4 }, { 70665, 10, -4 }, { 43219, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 58626, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 } }, y { { -14025, 10, -4 }, { -74025, 10, -4 }, { -34025, 10, -4 }, { 1853, 10, -4 }, { 28589, 10, -4 }, { 11363, 10, -4 }, { 1853, 10, -4 }, { 37249, 10, -4 }, { 30668, 10, -4 }, { 40613, 10, -4 }, { -34025, 10, -4 }, { 11363, 10, -4 }, { 19454, 10, -4 }, { -1237, 10, -4 }, { -4025, 10, -4 }, { -11019, 10, -4 }, { 5454, 10, -4 }, { -19025, 10, -4 }, { 44681, 10, -4 }, { -14109, 10, -4 }, { 2364, 10, -4 }, { -7418, 10, -4 }, { 54462, 10, -4 }, { -29025, 10, -4 }, { 57552, 10, -4 }, { 61153, 10, -4 }, { -44025, 10, -4 }, { 67334, 10, -4 }, { 70935, 10, -4 }, { -49025, 10, -4 }, { -49025, 10, -4 }, { 74025, 10, -4 }, { -59025, 10, -4 }, { -59025, 10, -4 }, { -64025, 10, -4 }, { 14994, 10, -4 }, { 2292, 10, -3 }, { -15168, 10, -4 }, { 11518, 10, -4 }, { -13199, 10, -4 }, { -20102, 10, -4 }, { -20174, 10, -4 }, { 6512, 10, -4 }, { -9334, 10, -4 }, { -30925, 10, -4 }, { 53404, 10, -4 }, { 59238, 10, -4 }, { 6925, 10, -3 }, { 75084, 10, -4 }, { -45925, 10, -4 }, { -45925, 10, -4 }, { 8009, 10, -3 }, { -62125, 10, -4 }, { -62125, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 14, 14, 16, 17, 20, 21, 23, 23, 25, 26, 27, 27, 28, 29, 30, 31, 33, 34 }, aid2 { 12, 15, 8, 9, 7, 12, 15, 19, 10, 19, 16, 17, 20, 21, 22, 22, 25, 26, 28, 29, 30, 31, 32, 32, 33, 34, 35, 35 } } } } } }, 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 { 672, 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 8 }, { 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 1 }, { 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 8 }, { 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 '00000371E07BE100400000000000000000000000000162C000003060 C000000000000001F400001F04180000000C08C5DB0CB1D087CC1008AA022772740092D02B6182 B01D88203064988868A2C09991942008609C02C8C8271080000E00000000000000000000000000 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-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl) methyl]-1,2,4-triazol-3-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-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyl-2-tetrazolyl) methyl]-1,2,4-triazol-3-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-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyltetrazo l-2-yl)methyl]-1,2,4-triazol-3-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-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl) methyl]-1,2,4-triazol-3-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-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyl-1,2,3,4-tetra zol-2-yl)methyl]-1,2,4-triazol-3-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-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl) methyl]-1,2,4-triazol-3-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/C24H19FN8OS/c25-18-11-13-19(14-12-18)26-22(34)16- 35-24-29-27-21(33(24)20-9-5-2-6-10-20)15-32-30-23(28-31-32)17-7-3-1-4-8-17/h1- 14H,15-16H2,(H,26,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IXRCZXGTPRWZAC-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 { 44, 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 "486.13865659" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H19FN8OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "486.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=NN(N=N2)CC3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5= CC=C(C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=NN(N=N2)CC3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5= CC=C(C=C5)F" }, { 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 { 129, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "486.13865659" } }, count { heavy-atom 35, 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 } } }