PC-Compounds ::= { { id { id cid 9584035 }, 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 }, element { s, s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 7, 8, 8, 8, 9, 9, 10, 11, 11, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 9, 12, 19, 23, 13, 6, 7, 13, 6, 12, 20, 10, 12, 13, 10, 11, 24, 14, 15, 16, 25, 17, 26, 18, 27, 18, 28, 29, 20, 21, 30, 22, 31, 23, 32, 33 }, order { single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 7, ltop -1, lbottom 4, right 20, rtop 19, rbottom 30, parity same, type planar } }, 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 }, conformers { { x { { 8859, 10, -3 }, { 26691, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 79128, 10, -4 }, { 94426, 10, -4 }, { 8859, 10, -3 }, { 104426, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 109426, 10, -4 }, { 109426, 10, -4 }, { 119426, 10, -4 }, { 119426, 10, -4 }, { 124426, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 90516, 10, -4 }, { 106326, 10, -4 }, { 106326, 10, -4 }, { 122526, 10, -4 }, { 122526, 10, -4 }, { 130626, 10, -4 }, { 44487, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 } }, y { { -1406, 10, -3 }, { -8, 10, -3 }, { 13988, 10, -4 }, { -1012, 10, -4 }, { -16012, 10, -4 }, { -11012, 10, -4 }, { 3988, 10, -4 }, { -1012, 10, -4 }, { -6012, 10, -4 }, { 2035, 10, -4 }, { -6012, 10, -4 }, { -11012, 10, -4 }, { 3988, 10, -4 }, { -14672, 10, -4 }, { 2648, 10, -4 }, { -14672, 10, -4 }, { 2648, 10, -4 }, { -6012, 10, -4 }, { 3988, 10, -4 }, { -1012, 10, -4 }, { 13933, 10, -4 }, { 16012, 10, -4 }, { 7352, 10, -4 }, { 7928, 10, -4 }, { -20042, 10, -4 }, { 8017, 10, -4 }, { -20042, 10, -4 }, { 8017, 10, -4 }, { -6012, 10, -4 }, { -7212, 10, -4 }, { 18082, 10, -4 }, { 21676, 10, -4 }, { 6704, 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 }, aid1 { 1, 1, 2, 2, 4, 4, 5, 5, 8, 8, 8, 9, 11, 11, 14, 15, 16, 17, 19, 21, 22 }, aid2 { 9, 12, 19, 23, 6, 13, 6, 12, 10, 12, 13, 10, 14, 15, 16, 17, 18, 18, 21, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 506, 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 6 }, { 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 3 }, { 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 '00000371C07BA0006000000000000000000000000001224000003040 0000000000004001F000001E04080000000C00C5D804B08180000008AE02317350009300806408 105A88192044D80820BAA0D59180218060880028C9C71888C08E00000000000000000000000000 000000000000000000'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 "6-phenyl-3-[(E)-2-thienylmethyleneamino]thieno[2,3-d]triaz in-4-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 "6-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]-4-thieno[2, 3-d]triazinone" }, { 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 "6-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thien o[2,3-d]triazin-4-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 "6-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thieno[2,3-d ]triazin-4-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 "6-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thieno[2,3-d ][1,2,3]triazin-4-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 "6-phenyl-3-[(E)-2-thenylideneamino]thieno[2,3-d]triazin-4- 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/C16H10N4OS2/c21-16-13-9-14(11-5-2-1-3-6-11)23-15( 13)18-19-20(16)17-10-12-7-4-8-22-12/h1-10H/b17-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DGIPRKCDMBKHGY-LICLKQGHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 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 "338.02960330" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H10N4OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=CC3=C(S2)N=NN(C3=O)N=CC4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=CC3=C(S2)N=NN(C3=O)/N=C/C4=CC=CS4" }, { 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 { 114, 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 "338.02960330" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }