PC-Compounds ::= { { id { id cid 1589755 }, 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 }, element { cl, s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 12, 12, 13, 13, 13, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 23, 23, 24, 24, 25, 26, 26, 27, 27 }, aid2 { 28, 14, 18, 10, 15, 22, 8, 12, 14, 21, 22, 37, 15, 21, 11, 11, 14, 21, 16, 17, 15, 19, 20, 23, 31, 24, 32, 22, 29, 30, 26, 33, 27, 34, 25, 35, 25, 36, 38, 28, 39, 28, 40 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 37123, 10, -4 }, { 45744, 10, -4 }, { 29033, 10, -4 }, { 33988, 10, -4 }, { 48532, 10, -4 }, { 48001, 10, -4 }, { 45213, 10, -4 }, { 56622, 10, -4 }, { 61622, 10, -4 }, { 32123, 10, -4 }, { 64712, 10, -4 }, { 39021, 10, -4 }, { 37123, 10, -4 }, { 51622, 10, -4 }, { 37123, 10, -4 }, { 3159, 10, -3 }, { 36942, 10, -4 }, { 49811, 10, -4 }, { 45783, 10, -4 }, { 28463, 10, -4 }, { 42123, 10, -4 }, { 43934, 10, -4 }, { 22079, 10, -4 }, { 27431, 10, -4 }, { 2, 10, 0 }, { 45783, 10, -4 }, { 28463, 10, -4 }, { 37123, 10, -4 }, { 54118, 10, -4 }, { 54951, 10, -4 }, { 32879, 10, -4 }, { 4155, 10, -3 }, { 51153, 10, -4 }, { 23093, 10, -4 }, { 17472, 10, -4 }, { 26142, 10, -4 }, { 54167, 10, -4 }, { 14103, 10, -4 }, { 51153, 10, -4 }, { 23093, 10, -4 } }, y { { -61701, 10, -4 }, { 28139, 10, -4 }, { -15823, 10, -4 }, { 11958, 10, -4 }, { 45739, 10, -4 }, { 1777, 10, -4 }, { -15823, 10, -4 }, { 51617, 10, -4 }, { 36229, 10, -4 }, { -6313, 10, -4 }, { 45739, 10, -4 }, { 4883, 10, -3 }, { -31701, 10, -4 }, { 36229, 10, -4 }, { -21701, 10, -4 }, { 42138, 10, -4 }, { 58611, 10, -4 }, { 19003, 10, -4 }, { -36701, 10, -4 }, { -36701, 10, -4 }, { -6313, 10, -4 }, { 10913, 10, -4 }, { 45228, 10, -4 }, { 61701, 10, -4 }, { 5501, 10, -3 }, { -46701, 10, -4 }, { -46701, 10, -4 }, { -51701, 10, -4 }, { 14543, 10, -4 }, { 2247, 10, -3 }, { 36074, 10, -4 }, { 6276, 10, -3 }, { -33601, 10, -4 }, { -33601, 10, -4 }, { 4108, 10, -3 }, { 67766, 10, -4 }, { 1129, 10, -4 }, { 56926, 10, -4 }, { -49801, 10, -4 }, { -49801, 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 }, aid1 { 3, 3, 5, 5, 7, 7, 8, 9, 9, 10, 12, 12, 13, 13, 16, 17, 19, 20, 23, 24, 26, 27 }, aid2 { 10, 15, 8, 14, 15, 21, 11, 11, 14, 21, 16, 17, 19, 20, 23, 24, 26, 27, 25, 25, 28, 28 } } } } } }, 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 { 52, 10, 1 } }, { 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 6 }, { 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 '00000371C07BA000640000000000000000000000000162C000003060 0000000000000001F400001E06184000000C0A85DA20B1D086C81008AE022572740082D42B6107 B81D88202066988828A2C19B9184200868910248C8271080000E04000000000000000800000000 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-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(1-phenylte trazol-5-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-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[(1-phenyl- 5-tetrazolyl)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-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(1-p henyltetrazol-5-yl)sulfanylacetamide" }, { 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-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(1-phenylte trazol-5-yl)sulfanylacetamide" }, { 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-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[(1-phenyl- 1,2,3,4-tetrazol-5-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-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[(1-phenylt etrazol-5-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/C17H12ClN7OS2/c18-12-8-6-11(7-9-12)15-20-16(22-28 -15)19-14(26)10-27-17-21-23-24-25(17)13-4-2-1-3-5-13/h1-9H,10H2,(H,19,22,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XYCPVZWZTAVBMS-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 "429.0233281" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H12ClN7OS2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.9" }, { 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)N2C(=NN=N2)SCC(=O)NC3=NSC(=N3)C4=CC=C(C=C4)Cl" }, { 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)N2C(=NN=N2)SCC(=O)NC3=NSC(=N3)C4=CC=C(C=C4)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 152, 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 "429.0233281" } }, count { heavy-atom 28, 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 5 } } }