PC-Compounds ::= { { id { id cid 2125057 }, 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 }, element { cl, s, s, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 11, 11, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18 }, aid2 { 17, 8, 12, 12, 14, 9, 9, 10, 21, 11, 12, 10, 18, 9, 19, 20, 13, 14, 15, 16, 22, 23, 24, 25, 26, 17, 27, 18, 28 }, order { single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 105109, 10, -4 }, { 44487, 10, -4 }, { 26691, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 34782, 10, -4 }, { 87788, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 25, 10, -1 }, { 35827, 10, -4 }, { 79128, 10, -4 }, { 2, 10, 0 }, { 20933, 10, -4 }, { 87788, 10, -4 }, { 96448, 10, -4 }, { 96448, 10, -4 }, { 49162, 10, -4 }, { 57133, 10, -4 }, { 70468, 10, -4 }, { 73759, 10, -4 }, { 13834, 10, -4 }, { 15269, 10, -4 }, { 18411, 10, -4 }, { 26597, 10, -4 }, { 87788, 10, -4 }, { 101818, 10, -4 } }, y { { 2058, 10, -3 }, { 558, 10, -3 }, { 4647, 10, -4 }, { 1558, 10, -3 }, { 58, 10, -3 }, { -9365, 10, -4 }, { 58, 10, -3 }, { 58, 10, -3 }, { 558, 10, -3 }, { 558, 10, -3 }, { -11444, 10, -4 }, { 58, 10, -3 }, { 1558, 10, -3 }, { -2784, 10, -4 }, { -2058, 10, -3 }, { 2058, 10, -3 }, { 1558, 10, -3 }, { 558, 10, -3 }, { -417, 10, -3 }, { -417, 10, -3 }, { -562, 10, -3 }, { 1868, 10, -3 }, { -2136, 10, -4 }, { -18058, 10, -4 }, { -26244, 10, -4 }, { -23102, 10, -4 }, { 2678, 10, -3 }, { 248, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 7, 10, 11, 13, 16, 17 }, aid2 { 12, 14, 11, 12, 10, 18, 13, 14, 16, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 296, 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 5 }, { 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 1 }, { 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 '00000371C07320006400000000000000000000000001600000002C00 0000000000000001E000001E0610000000080AC5D624BFB192C81008AC013777740082F1A9710F 3809D8343866988820E2E19B91C42008689502C8C8261000000000000000000000000000000000 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 "N-(5-chloro-2-pyridyl)-2-(4-methylthiazol-2-yl)sulfanyl-ac etamide" }, { 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-(5-chloro-2-pyridinyl)-2-[(4-methyl-2-thiazolyl)thio]ace tamide" }, { 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-(5-chloropyridin-2-yl)-2-[(4-methyl-1,3-thiazol-2 -yl)sulfanyl]acetamide" }, { 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-(5-chloropyridin-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sul fanyl]acetamide" }, { 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-(5-chloranylpyridin-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl) sulfanyl]ethanamide" }, { 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-(5-chloro-2-pyridyl)-2-[(4-methylthiazol-2-yl)thio]aceta mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H10ClN3OS2/c1-7-5-17-11(14-7)18-6-10(16)15-9-3 -2-8(12)4-13-9/h2-5H,6H2,1H3,(H,13,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KPVDBHRTXOFQDK-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "298.9953820" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H10ClN3OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "299.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CSC(=N1)SCC(=O)NC2=NC=C(C=C2)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CSC(=N1)SCC(=O)NC2=NC=C(C=C2)Cl" }, { 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 "298.9953820" } }, count { heavy-atom 18, 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 } } }