PC-Compounds ::= { { id { id cid 11153014 }, 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 }, element { cl, s, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 16, 16, 16, 18, 18, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 13, 17, 15, 9, 15, 26, 14, 17, 31, 14, 23, 17, 22, 21, 23, 10, 11, 12, 16, 18, 19, 27, 15, 22, 20, 28, 29, 30, 19, 32, 33, 21, 34, 24, 35, 25, 36, 37, 38, 39, 40, 41 }, order { single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 54641, 10, -4 }, { 54071, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 56859, 10, -4 }, { 42846, 10, -4 }, { 40981, 10, -4 }, { 44656, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 52791, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 58669, 10, -4 }, { 54602, 10, -4 }, { 37891, 10, -4 }, { 38779, 10, -4 }, { 6048, 10, -3 }, { 28833, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 63025, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 64835, 10, -4 }, { 31994, 10, -4 }, { 65496, 10, -4 }, { 64124, 10, -4 }, { 55464, 10, -4 }, { 29482, 10, -4 }, { 22667, 10, -4 }, { 28185, 10, -4 } }, y { { -31465, 10, -4 }, { -587, 10, -4 }, { -21465, 10, -4 }, { -21465, 10, -4 }, { 17014, 10, -4 }, { 27194, 10, -4 }, { 8924, 10, -4 }, { 4442, 10, -3 }, { -31465, 10, -4 }, { -36465, 10, -4 }, { -36465, 10, -4 }, { -46465, 10, -4 }, { -6465, 10, -4 }, { 26149, 10, -4 }, { -16465, 10, -4 }, { -31465, 10, -4 }, { 8924, 10, -4 }, { -46465, 10, -4 }, { -51465, 10, -4 }, { 34239, 10, -4 }, { 43375, 10, -4 }, { -587, 10, -4 }, { 3633, 10, -3 }, { 51465, 10, -4 }, { 37375, 10, -4 }, { -18365, 10, -4 }, { -49565, 10, -4 }, { -26096, 10, -4 }, { -28365, 10, -4 }, { -36834, 10, -4 }, { 16366, 10, -4 }, { -49565, 10, -4 }, { -57665, 10, -4 }, { 33591, 10, -4 }, { -2503, 10, -4 }, { 47821, 10, -4 }, { 56481, 10, -4 }, { 55109, 10, -4 }, { 43541, 10, -4 }, { 38023, 10, -4 }, { 31209, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 14, 18, 20 }, aid2 { 13, 17, 14, 23, 17, 22, 21, 23, 10, 11, 12, 18, 19, 22, 20, 19, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 47, 10, 1 } }, { 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 6 }, { 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 4 }, { 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 '00000371E07BA0004400000000000000000000000001600000003C40 0000000000000001F000001E06100000000C0AC1DF243FF196C81008AC033777740082F0A9750F B949D82D3866D888282AC1DBD1C42488689402C8C8E71080000E00000020000200100000004000 040020000000000000'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 "N-(2-chloro-6-methyl-phenyl)-2-[(2,6-dimethylpyrimidin-4-y l)amino]thiazole-5-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 "N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethyl-4-pyrimidinyl )amino]-5-thiazolecarboxamide" }, { 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 "N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimid in-4-yl)amino]-1,3-thiazole-5-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 "N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl )amino]-1,3-thiazole-5-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 "N-(2-chloranyl-6-methyl-phenyl)-2-[(2,6-dimethylpyrimidin- 4-yl)amino]-1,3-thiazole-5-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 "N-(2-chloro-6-methyl-phenyl)-2-[(2,6-dimethylpyrimidin-4-y l)amino]thiazole-5-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/C17H16ClN5OS/c1-9-5-4-6-12(18)15(9)23-16(24)13-8- 19-17(25-13)22-14-7-10(2)20-11(3)21-14/h4-8H,1-3H3,(H,23,24)(H,19,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WFRLFWGASBLYTC-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 { 44, 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 "373.0764090" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H16ClN5OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)C)C" }, { 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 { 108, 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 "373.0764090" } }, 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 } } }