PC-Compounds ::= { { id { id cid 976329 }, 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 }, element { s, s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 12, 18, 9, 19, 11, 17, 10, 6, 9, 10, 8, 8, 9, 11, 12, 13, 14, 15, 20, 16, 21, 17, 22, 18, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 34782, 10, -4 }, { 62088, 10, -4 }, { 23609, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 36397, 10, -4 }, { 49487, 10, -4 }, { 39487, 10, -4 }, { 52577, 10, -4 }, { 44487, 10, -4 }, { 33609, 10, -4 }, { 35827, 10, -4 }, { 36699, 10, -4 }, { 26691, 10, -4 }, { 28609, 10, -4 }, { 2, 10, 0 }, { 20519, 10, -4 }, { 25, 10, -1 }, { 69519, 10, -4 }, { 42596, 10, -4 }, { 25402, 10, -4 }, { 28609, 10, -4 }, { 13834, 10, -4 }, { 14622, 10, -4 }, { 22478, 10, -4 }, { 73668, 10, -4 }, { 74127, 10, -4 }, { 65371, 10, -4 } }, y { { -30867, 10, -4 }, { -3134, 10, -4 }, { 17557, 10, -4 }, { -20921, 10, -4 }, { -5921, 10, -4 }, { -43, 10, -4 }, { 9467, 10, -4 }, { 9467, 10, -4 }, { -43, 10, -4 }, { -15921, 10, -4 }, { 17557, 10, -4 }, { -20921, 10, -4 }, { 27068, 10, -4 }, { -16854, 10, -4 }, { 32946, 10, -4 }, { -24285, 10, -4 }, { 27068, 10, -4 }, { -32946, 10, -4 }, { 3558, 10, -4 }, { 28984, 10, -4 }, { -1079, 10, -3 }, { 39146, 10, -4 }, { -23637, 10, -4 }, { 28984, 10, -4 }, { -3861, 10, -3 }, { -105, 10, -3 }, { 7706, 10, -4 }, { 8165, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 5, 5, 6, 7, 7, 11, 12, 13, 14, 15, 16 }, aid2 { 12, 18, 11, 17, 6, 9, 8, 8, 9, 13, 14, 15, 16, 17, 18 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 345, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07330006000000000000000000000000001624480000000 0000000000000001F800001E04080000000804A5D302B31586081448AE00AB72B40493D88B6628 B05F8839A60CD88E2EB2A4BD3B871928ECC91338A9869811020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(2-furyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-thien yl)methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(2-furanyl)-5-(methylthio)-1,2,4-triazol-1-yl]-thiophen -2-ylmethanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-thiop hen-2-ylmethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-thiop hen-2-ylmethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-thiop hen-2-yl-methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(2-furyl)-5-(methylthio)-1,2,4-triazol-1-yl]-(2-thienyl )methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H9N3O2S2/c1-18-12-13-10(8-4-2-6-17-8)14-15(12) 11(16)9-5-3-7-19-9/h2-7H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WAZLNMJDGBJWQY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "291.01361889" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H9N3O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "291.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CSC1=NC(=NN1C(=O)C2=CC=CS2)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CSC1=NC(=NN1C(=O)C2=CC=CS2)C3=CC=CO3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 115, 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 "291.01361889" } }, count { heavy-atom 19, 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 } } }