PC-Compounds ::= { { id { id cid 44142139 }, 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 }, element { s, s, o, o, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 12, 12, 12, 13, 13, 14, 14, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 25, 25, 25 }, aid2 { 15, 17, 16, 24, 8, 8, 15, 23, 16, 23, 10, 24, 25, 22, 11, 24, 11, 13, 14, 17, 15, 16, 18, 19, 26, 20, 27, 21, 28, 22, 29, 22, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, double, single, single, double, double, single, double, single, single, single, single, double, single, double, single, 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, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 6261, 10, -3 }, { 44487, 10, -4 }, { 84821, 10, -4 }, { 68358, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 75036, 10, -4 }, { 34782, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 6261, 10, -3 }, { 53147, 10, -4 }, { 65716, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 68446, 10, -4 }, { 75501, 10, -4 }, { 59038, 10, -4 }, { 78608, 10, -4 }, { 62144, 10, -4 }, { 71929, 10, -4 }, { 35827, 10, -4 }, { 35827, 10, -4 }, { 24612, 10, -4 }, { 74646, 10, -4 }, { 79642, 10, -4 }, { 52971, 10, -4 }, { 84674, 10, -4 }, { 58004, 10, -4 }, { 30457, 10, -4 }, { 18548, 10, -4 }, { 23323, 10, -4 }, { 30677, 10, -4 } }, y { { -29803, 10, -4 }, { -1756, 10, -4 }, { 26375, 10, -4 }, { 31756, 10, -4 }, { -31756, 10, -4 }, { -16756, 10, -4 }, { -823, 10, -4 }, { 24313, 10, -4 }, { 1319, 10, -3 }, { 6609, 10, -4 }, { 15269, 10, -4 }, { -13708, 10, -4 }, { -16756, 10, -4 }, { -4203, 10, -4 }, { -26756, 10, -4 }, { -11756, 10, -4 }, { -21756, 10, -4 }, { -2141, 10, -4 }, { 324, 10, -3 }, { 7364, 10, -4 }, { 12745, 10, -4 }, { 14807, 10, -4 }, { -26756, 10, -4 }, { 3244, 10, -4 }, { -10604, 10, -4 }, { -21756, 10, -4 }, { -6756, 10, -4 }, { 1961, 10, -4 }, { 8643, 10, -4 }, { 1736, 10, -3 }, { -29856, 10, -4 }, { -9315, 10, -4 }, { -16669, 10, -4 }, { -11893, 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, 5, 5, 6, 6, 7, 7, 9, 9, 10, 12, 12, 13, 13, 14, 14, 18, 19, 20, 21 }, aid2 { 15, 17, 15, 23, 16, 23, 10, 24, 11, 24, 11, 13, 17, 15, 16, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 488, 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 9 }, { 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371C073B0006000000000000000000000000001624000003C40 0000000000005801FE00001C040C0000000C08855A04B7D1D6185008A7022463670083D0AB718A B82DD83028649A882822E0D9D184240C68800268C8271080C00E88000000000000001000000000 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 "4-(1-methyltetrazol-5-yl)sulfanyl-5-(4-nitrophenyl)thieno[ 2,3-d]pyrimidine" }, { 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 "4-[(1-methyl-5-tetrazolyl)thio]-5-(4-nitrophenyl)thieno[2, 3-d]pyrimidine" }, { 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 "4-(1-methyltetrazol-5-yl)sulfanyl-5-(4-nitrophenyl)thieno[ 2,3-d]pyrimidine" }, { 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 "4-(1-methyltetrazol-5-yl)sulfanyl-5-(4-nitrophenyl)thieno[ 2,3-d]pyrimidine" }, { 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 "4-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-5-(4-nitrophe nyl)thieno[2,3-d]pyrimidine" }, { 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 "4-[(1-methyltetrazol-5-yl)thio]-5-(4-nitrophenyl)thieno[2, 3-d]pyrimidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H9N7O2S2/c1-20-14(17-18-19-20)25-13-11-10(6-24 -12(11)15-7-16-13)8-2-4-9(5-3-8)21(22)23/h2-7H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XKMWYIMATZNWHS-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 { 34, 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 "371.02591490" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H9N7O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "371.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 169, 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 "371.02591490" } }, count { heavy-atom 25, 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 } } }