PC-Compounds ::= { { id { id cid 3243128 }, 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, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 3, 4, 7, 10, 20, 23, 13, 19, 19, 8, 11, 13, 11, 29, 30, 14, 15, 12, 13, 24, 16, 25, 17, 26, 18, 27, 18, 28, 31, 20, 21, 22, 32, 23, 33, 34 }, order { double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 45778, 10, -4 }, { 3618, 10, -3 }, { 55778, 10, -4 }, { 35778, 10, -4 }, { 34901, 10, -4 }, { 48913, 10, -4 }, { 45778, 10, -4 }, { 37688, 10, -4 }, { 63379, 10, -4 }, { 45778, 10, -4 }, { 53869, 10, -4 }, { 50778, 10, -4 }, { 40778, 10, -4 }, { 37118, 10, -4 }, { 54439, 10, -4 }, { 37118, 10, -4 }, { 54439, 10, -4 }, { 45778, 10, -4 }, { 38968, 10, -4 }, { 3309, 10, -3 }, { 2309, 10, -3 }, { 2, 10, 0 }, { 2809, 10, -3 }, { 54423, 10, -4 }, { 31749, 10, -4 }, { 59808, 10, -4 }, { 31749, 10, -4 }, { 59808, 10, -4 }, { 67987, 10, -4 }, { 64668, 10, -4 }, { 45778, 10, -4 }, { 19446, 10, -4 }, { 14103, 10, -4 }, { 2809, 10, -3 } }, y { { -18046, 10, -4 }, { 42168, 10, -4 }, { -18046, 10, -4 }, { -18046, 10, -4 }, { 15432, 10, -4 }, { 25613, 10, -4 }, { -8046, 10, -4 }, { -2168, 10, -4 }, { -5259, 10, -4 }, { -28046, 10, -4 }, { -2168, 10, -4 }, { 7342, 10, -4 }, { 7342, 10, -4 }, { -33046, 10, -4 }, { -33046, 10, -4 }, { -43046, 10, -4 }, { -43046, 10, -4 }, { -48046, 10, -4 }, { 24568, 10, -4 }, { 32658, 10, -4 }, { 32658, 10, -4 }, { 42168, 10, -4 }, { 48046, 10, -4 }, { 12358, 10, -4 }, { -29946, 10, -4 }, { -29946, 10, -4 }, { -46146, 10, -4 }, { -46146, 10, -4 }, { -111, 10, -3 }, { -11323, 10, -4 }, { -54246, 10, -4 }, { 27642, 10, -4 }, { 44084, 10, -4 }, { 54246, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 8, 10, 10, 11, 12, 14, 15, 16, 17, 20, 21, 22 }, aid2 { 20, 23, 8, 11, 13, 14, 15, 12, 13, 16, 17, 18, 18, 21, 22, 23 } } } } } }, 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 { 531, 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371C07338006000000000000000000000000001624000003000 0000000000000001F000001E0418400000080085D200B1BD9040040AAE0022F26870D30C92242A 105C9839366CD80C2632A475588ABF20B6D80928A9878800000000000000000000000000000000 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 "[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] thiophene-2-carboxylate" }, { 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 "2-thiophenecarboxylic acid [5-amino-1-(benzenesulfonyl)-3-pyrazolyl] ester" }, { 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 "[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] thiophene-2-carboxylate" }, { 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 "[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] thiophene-2-carboxylate" }, { 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 "[5-azanyl-1-(phenylsulfonyl)pyrazol-3-yl] thiophene-2-carboxylate" }, { 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 "thiophene-2-carboxylic acid (5-amino-1-besyl-pyrazol-3-yl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11) 16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RZXMQAUOJUDTRO-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 "349.01909819" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H11N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "349.4" }, { 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=C(C=C1)S(=O)(=O)N2C(=CC(=N2)OC(=O)C3=CC=CS3)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=C(C=C1)S(=O)(=O)N2C(=CC(=N2)OC(=O)C3=CC=CS3)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 { 141, 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 "349.01909819" } }, count { heavy-atom 23, 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 } } }