PC-Compounds ::= { { id { id cid 70789477 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 21, 21, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 4, 5, 7, 11, 23, 26, 12, 14, 20, 15, 33, 20, 23, 42, 19, 22, 23, 24, 12, 13, 17, 14, 32, 18, 16, 19, 20, 21, 34, 35, 36, 37, 38, 39, 40, 22, 41, 43, 25, 26, 27, 28, 44, 29, 45, 30, 46, 31, 47, 31, 48, 49 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 108964, 10, -4 }, { 64617, 10, -4 }, { 128451, 10, -4 }, { 103964, 10, -4 }, { 113964, 10, -4 }, { 82983, 10, -4 }, { 100303, 10, -4 }, { 74323, 10, -4 }, { 108964, 10, -4 }, { 56527, 10, -4 }, { 117624, 10, -4 }, { 118669, 10, -4 }, { 126759, 10, -4 }, { 133451, 10, -4 }, { 100303, 10, -4 }, { 91643, 10, -4 }, { 111238, 10, -4 }, { 143396, 10, -4 }, { 108964, 10, -4 }, { 82983, 10, -4 }, { 91643, 10, -4 }, { 100303, 10, -4 }, { 65662, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 54836, 10, -4 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 128048, 10, -4 }, { 94934, 10, -4 }, { 115386, 10, -4 }, { 10663, 10, -3 }, { 107089, 10, -4 }, { 142748, 10, -4 }, { 149562, 10, -4 }, { 144044, 10, -4 }, { 114333, 10, -4 }, { 86274, 10, -4 }, { 74323, 10, -4 }, { 100303, 10, -4 }, { 52314, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 } }, y { { 6682, 10, -4 }, { 1627, 10, -4 }, { 23706, 10, -4 }, { 15342, 10, -4 }, { -1979, 10, -4 }, { 1682, 10, -4 }, { 1682, 10, -4 }, { -13318, 10, -4 }, { -23318, 10, -4 }, { -12386, 10, -4 }, { 11682, 10, -4 }, { 21627, 10, -4 }, { 7614, 10, -4 }, { 15046, 10, -4 }, { -8318, 10, -4 }, { -13318, 10, -4 }, { 28318, 10, -4 }, { 14, 10, -1 }, { -13318, 10, -4 }, { -8318, 10, -4 }, { -23318, 10, -4 }, { -28318, 10, -4 }, { -8318, 10, -4 }, { -4954, 10, -4 }, { -5999, 10, -4 }, { 3706, 10, -4 }, { 2091, 10, -4 }, { -15135, 10, -4 }, { 1045, 10, -4 }, { -1618, 10, -3 }, { -809, 10, -3 }, { 155, 10, -3 }, { 4782, 10, -4 }, { 32926, 10, -4 }, { 32467, 10, -4 }, { 23711, 10, -4 }, { 7834, 10, -4 }, { 13352, 10, -4 }, { 20167, 10, -4 }, { -10218, 10, -4 }, { -26418, 10, -4 }, { -19518, 10, -4 }, { -34518, 10, -4 }, { 937, 10, -3 }, { 7755, 10, -4 }, { -20151, 10, -4 }, { 6061, 10, -4 }, { -21844, 10, -4 }, { -8738, 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, aromatic }, aid1 { 2, 2, 3, 3, 9, 9, 10, 10, 11, 11, 13, 15, 15, 16, 21, 24, 25, 25, 27, 28, 29, 30 }, aid2 { 23, 26, 12, 14, 19, 22, 23, 24, 12, 13, 14, 16, 19, 21, 22, 26, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 725, 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 2 }, { 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 6 }, { 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 '00000371E07BB8006000000000000000000000000001624000003C40 0000000000000001FC00001E04104000000C0CC5DE04BFD592C8144AAC03B5777470C2F8B9753A 3909D83F3E7CD88C66FAE4FD9B9639A8ECD113C8E9E79C80800E00000000000000000000000000 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 "3-[(2,5-dimethyl-3-furyl)sulfonylamino]-N-(4-phenylthiazol -2-yl)pyridine-4-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 "3-[(2,5-dimethyl-3-furanyl)sulfonylamino]-N-(4-phenyl-2-th iazolyl)-4-pyridinecarboxamide" }, { 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 "3-[(2,5-dimethylfuran-3-yl)sulfonylamino]-N-(4-phen yl-1,3-thiazol-2-yl)pyridine-4-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 "3-[(2,5-dimethylfuran-3-yl)sulfonylamino]-N-(4-phenyl-1,3- thiazol-2-yl)pyridine-4-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 "3-[(2,5-dimethylfuran-3-yl)sulfonylamino]-N-(4-phenyl-1,3- thiazol-2-yl)pyridine-4-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 "3-[(2,5-dimethyl-3-furyl)sulfonylamino]-N-(4-phenylthiazol -2-yl)isonicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H18N4O4S2/c1-13-10-19(14(2)29-13)31(27,28)25-1 7-11-22-9-8-16(17)20(26)24-21-23-18(12-30-21)15-6-4-3-5-7-15/h3-12,25H,1-2H3,( H,23,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SSZZDDQENGUODL-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 { 37, 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 "454.07694742" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18N4O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(O1)C)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4= CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(O1)C)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4= CC=CC=C4" }, { 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 { 151, 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 "454.07694742" } }, count { heavy-atom 31, 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 } } }