PC-Compounds ::= { { id { id cid 54734682 }, 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 { s, s, s, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 17, 18, 20, 20, 20, 21, 21, 22, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 15, 15, 20, 21, 24, 16, 36, 17, 19, 23, 12, 17, 29, 23, 24, 33, 22, 24, 19, 39, 40, 13, 14, 16, 15, 19, 18, 18, 30, 23, 31, 32, 22, 25, 26, 27, 34, 28, 35, 28, 37, 38 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 { { 55443, 10, -4 }, { 71279, 10, -4 }, { 107115, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 51871, 10, -4 }, { 91279, 10, -4 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 107115, 10, -4 }, { 68335, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 5855, 10, -3 }, { 76279, 10, -4 }, { 116577, 10, -4 }, { 116577, 10, -4 }, { 86279, 10, -4 }, { 101279, 10, -4 }, { 125238, 10, -4 }, { 125238, 10, -4 }, { 133898, 10, -4 }, { 133898, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 70453, 10, -4 }, { 77356, 10, -4 }, { 88179, 10, -4 }, { 125238, 10, -4 }, { 125238, 10, -4 }, { 31951, 10, -4 }, { 139267, 10, -4 }, { 139267, 10, -4 }, { 70261, 10, -4 }, { 72475, 10, -4 } }, y { { -7141, 10, -4 }, { 906, 10, -4 }, { -8367, 10, -4 }, { -19094, 10, -4 }, { 10906, 10, -4 }, { 25902, 10, -4 }, { 906, 10, -4 }, { 10906, 10, -4 }, { -16414, 10, -4 }, { -24462, 10, -4 }, { 20521, 10, -4 }, { 5906, 10, -4 }, { -4094, 10, -4 }, { 8954, 10, -4 }, { 906, 10, -4 }, { -9094, 10, -4 }, { 5906, 10, -4 }, { -4094, 10, -4 }, { 18459, 10, -4 }, { -7754, 10, -4 }, { -11414, 10, -4 }, { -21414, 10, -4 }, { -7754, 10, -4 }, { -16414, 10, -4 }, { -6414, 10, -4 }, { -26414, 10, -4 }, { -11414, 10, -4 }, { -21414, 10, -4 }, { 17106, 10, -4 }, { -7194, 10, -4 }, { -9874, 10, -4 }, { -1386, 10, -3 }, { -21784, 10, -4 }, { -214, 10, -4 }, { -32614, 10, -4 }, { -22194, 10, -4 }, { -8314, 10, -4 }, { -24514, 10, -4 }, { 26414, 10, -4 }, { 15906, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 8, 8, 10, 10, 12, 12, 13, 14, 16, 17, 21, 21, 22, 25, 26, 27 }, aid2 { 13, 15, 21, 24, 12, 17, 22, 24, 13, 14, 16, 15, 18, 18, 22, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 706, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { 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 5 }, { 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 '00000371C07BB8006000000000000000000000000001624000003040 0000000000005801FC00001E04100800000C0C85DE00B1D1B2C81208AC032572740083F1A9652A 3949983D306CD88826BAE0DD9184718C6ED503E8D9679814000C00000000000001000000000000 000200000000000000'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 "2-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-ethyl]sulfanyl-7-h ydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide" }, { 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 "2-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]thio]-7-hydr oxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide" }, { 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 "2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-7-hy droxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide" }, { 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 "2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-7-hy droxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide" }, { 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 "2-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]su lfanyl-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridine-3-carboxamide" }, { 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 "2-[[2-(1,3-benzothiazol-2-ylamino)-2-keto-ethyl]thio]-7-hy droxy-5-keto-4H-thieno[3,2-b]pyridine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H12N4O4S3/c18-15(25)12-13-14(8(22)5-10(23)20-1 3)28-16(12)26-6-11(24)21-17-19-7-3-1-2-4-9(7)27-17/h1-5H,6H2,(H2,18,25)(H,19,2 1,24)(H2,20,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BWFLPWBEQJBHLO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "432.00206840" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H12N4O4S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.5" }, { 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=C2C(=C1)N=C(S2)NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C( =O)N" }, { 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=C2C(=C1)N=C(S2)NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C( =O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 216, 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 "432.00206840" } }, 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 -1 } } }