PC-Compounds ::= { { id { id cid 44528665 }, 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 }, element { s, s, o, o, n, n, n, n, 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, 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 20 }, aid2 { 3, 4, 6, 11, 10, 13, 15, 20, 26, 27, 19, 20, 19, 29, 30, 10, 12, 16, 14, 12, 17, 21, 15, 19, 15, 22, 18, 23, 18, 24, 25, 28 }, order { double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 82619, 10, -4 }, { 46783, 10, -4 }, { 91279, 10, -4 }, { 73958, 10, -4 }, { 2866, 10, -3 }, { 87619, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 64519, 10, -4 }, { 48709, 10, -4 }, { 64519, 10, -4 }, { 88819, 10, -4 }, { 80719, 10, -4 }, { 93819, 10, -4 }, { 84519, 10, -4 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { -6645, 10, -4 }, { 2628, 10, -4 }, { -1645, 10, -4 }, { -11645, 10, -4 }, { 20675, 10, -4 }, { -15306, 10, -4 }, { 5675, 10, -4 }, { -9325, 10, -4 }, { 10675, 10, -4 }, { 10675, 10, -4 }, { 2015, 10, -4 }, { 2015, 10, -4 }, { 5675, 10, -4 }, { 18722, 10, -4 }, { 15675, 10, -4 }, { 19335, 10, -4 }, { 10675, 10, -4 }, { 19335, 10, -4 }, { 675, 10, -4 }, { 15675, 10, -4 }, { -3355, 10, -4 }, { 24616, 10, -4 }, { 24705, 10, -4 }, { 10675, 10, -4 }, { 24705, 10, -4 }, { -15306, 10, -4 }, { -20675, 10, -4 }, { 18775, 10, -4 }, { -12425, 10, -4 }, { -12425, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 7, 7, 9, 9, 10, 11, 11, 13, 13, 14, 16, 17 }, aid2 { 10, 13, 15, 20, 19, 20, 12, 16, 14, 12, 17, 15, 19, 15, 18, 18 } } } } } }, 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 { 453, 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 7 }, { 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 2 }, { 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 2 }, { 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 '00000371C073B0006000000000000000000000000001200000003C40 0000000000005801FC00001C04104000000C08815E0435F1B648100AA40326636470C3A0B9310A B049D83C386498882822E0D9D184240C68800268C8271080C00E00000080000000000000010000 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 "3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzenesulfonamide" }, { 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 "3-(4-amino-6-thieno[3,2-d]pyrimidinyl)benzenesulfonamide" }, { 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 "3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzenesulfonamide" }, { 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 "3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzenesulfonamide" }, { 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 "3-(4-azanylthieno[3,2-d]pyrimidin-6-yl)benzenesulfonamide" }, { 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 "3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H10N4O2S2/c13-12-11-9(15-6-16-12)5-10(19-11)7- 2-1-3-8(4-7)20(14,17)18/h1-6H,(H2,13,15,16)(H2,14,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MQMXDJVOZKMSNT-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 { 12, 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 "306.02451792" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H10N4O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "306.4" }, { 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(=CC(=C1)S(=O)(=O)N)C2=CC3=C(S2)C(=NC=N3)N" }, { 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(=CC(=C1)S(=O)(=O)N)C2=CC3=C(S2)C(=NC=N3)N" }, { 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 { 149, 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 "306.02451792" } }, count { heavy-atom 20, 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 } } }