PC-Compounds ::= { { id { id cid 70680669 }, 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 }, element { s, s, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 20, 20, 23, 23, 23, 24, 24, 24, 25 }, aid2 { 3, 4, 6, 11, 22, 25, 21, 9, 10, 21, 22, 48, 19, 22, 14, 26, 27, 15, 28, 29, 12, 13, 17, 30, 18, 31, 32, 33, 34, 35, 36, 37, 17, 18, 19, 38, 39, 25, 21, 23, 24, 40, 41, 42, 43, 44, 45, 46, 47 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 3, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 26865, 10, -4 }, { 3, 10, 0 }, { 40878, 10, -4 }, { 3809, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 42688, 10, -4 }, { 3681, 10, -3 }, { 35, 10, -1 }, { 38621, 10, -4 }, { 52634, 10, -4 }, { 2191, 10, -3 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 4486, 10, -3 }, { 3866, 10, -3 }, { 3246, 10, -3 }, { 2754, 10, -3 }, { 2134, 10, -3 }, { 1514, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 36522, 10, -4 }, { 32957, 10, -4 }, { 36099, 10, -4 }, { 44285, 10, -4 }, { 53282, 10, -4 }, { 588, 10, -2 }, { 51986, 10, -4 }, { 16013, 10, -4 }, { 47044, 10, -4 } }, y { { 3242, 10, -3 }, { -22969, 10, -4 }, { 3242, 10, -3 }, { 3242, 10, -3 }, { -4124, 10, -3 }, { 4242, 10, -3 }, { -31059, 10, -4 }, { -13458, 10, -4 }, { 4742, 10, -3 }, { 4742, 10, -3 }, { 2242, 10, -3 }, { 1742, 10, -3 }, { 1742, 10, -3 }, { 5742, 10, -3 }, { 5742, 10, -3 }, { 242, 10, -3 }, { 742, 10, -3 }, { 742, 10, -3 }, { -758, 10, -3 }, { -48284, 10, -4 }, { -40194, 10, -4 }, { -22969, 10, -4 }, { -5742, 10, -3 }, { -47239, 10, -4 }, { -13458, 10, -4 }, { 41594, 10, -4 }, { 48496, 10, -4 }, { 48496, 10, -4 }, { 41594, 10, -4 }, { 2052, 10, -3 }, { 2052, 10, -3 }, { 5742, 10, -3 }, { 6362, 10, -3 }, { 5742, 10, -3 }, { 5742, 10, -3 }, { 6362, 10, -3 }, { 5742, 10, -3 }, { 432, 10, -3 }, { 432, 10, -3 }, { -48932, 10, -4 }, { -54898, 10, -4 }, { -63084, 10, -4 }, { -59942, 10, -4 }, { -53405, 10, -4 }, { -46591, 10, -4 }, { -41073, 10, -4 }, { -11542, 10, -4 }, { -30411, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 11, 11, 12, 13, 16, 16, 19 }, aid2 { 22, 25, 19, 22, 12, 13, 17, 18, 17, 18, 25 } } } } } }, 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 { 536, 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 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 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 7 }, { 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 '00000371E07B30006000000000000000000000000001600000003000 0000000000000001C000001E04104000000D08C5DE04B39192C8100AAC0325727470C2F0B9610A 3909883D3824988820A2A099118420086891028888271080800E10000000000000002000000000 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-[4-[4-(diethylsulfamoyl)phenyl]thiazol-2-yl]-2-methyl-pr opanamide" }, { 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-[4-[4-(diethylsulfamoyl)phenyl]-2-thiazolyl]-2-methylpro panamide" }, { 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-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl] -2-methylpropanamide" }, { 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-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-meth ylpropanamide" }, { 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-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-meth yl-propanamide" }, { 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-[4-[4-(diethylsulfamoyl)phenyl]thiazol-2-yl]-2-methyl-pr opionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H23N3O3S2/c1-5-20(6-2)25(22,23)14-9-7-13(8-10- 14)15-11-24-17(18-15)19-16(21)12(3)4/h7-12H,5-6H2,1-4H3,(H,18,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VEXWBAPRZKJOBS-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 "381.11808395" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H23N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C(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 "CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C(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 { 116, 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 "381.11808395" } }, 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 } } }