PC-Compounds ::= { { id { id cid 41549426 }, 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, 50, 51, 52, 53, 54 }, element { s, 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, 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, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 4, 5, 7, 16, 19, 24, 30, 31, 15, 13, 14, 15, 19, 41, 19, 23, 11, 12, 15, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 18, 20, 42, 21, 43, 22, 44, 22, 45, 46, 24, 25, 47, 26, 27, 28, 48, 29, 49, 30, 50, 30, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 39851, 10, -4 }, { 56602, 10, -4 }, { 2, 10, 0 }, { 29851, 10, -4 }, { 49851, 10, -4 }, { 31191, 10, -4 }, { 39851, 10, -4 }, { 48511, 10, -4 }, { 40421, 10, -4 }, { 39851, 10, -4 }, { 31191, 10, -4 }, { 48511, 10, -4 }, { 31191, 10, -4 }, { 48511, 10, -4 }, { 39851, 10, -4 }, { 39851, 10, -4 }, { 31191, 10, -4 }, { 48511, 10, -4 }, { 48511, 10, -4 }, { 31191, 10, -4 }, { 48511, 10, -4 }, { 39851, 10, -4 }, { 43511, 10, -4 }, { 53511, 10, -4 }, { 37634, 10, -4 }, { 27688, 10, -4 }, { 41701, 10, -4 }, { 2181, 10, -3 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 34482, 10, -4 }, { 2907, 10, -3 }, { 25085, 10, -4 }, { 54617, 10, -4 }, { 50632, 10, -4 }, { 25085, 10, -4 }, { 2907, 10, -3 }, { 50632, 10, -4 }, { 54617, 10, -4 }, { 53881, 10, -4 }, { 25822, 10, -4 }, { 53881, 10, -4 }, { 25822, 10, -4 }, { 53881, 10, -4 }, { 39851, 10, -4 }, { 57156, 10, -4 }, { 25167, 10, -4 }, { 47867, 10, -4 }, { 15644, 10, -4 }, { 38345, 10, -4 }, { 29731, 10, -4 }, { 26589, 10, -4 }, { 18403, 10, -4 } }, y { { -40942, 10, -4 }, { 19936, 10, -4 }, { 61807, 10, -4 }, { -40942, 10, -4 }, { -40942, 10, -4 }, { 4058, 10, -4 }, { -30942, 10, -4 }, { 4058, 10, -4 }, { 19936, 10, -4 }, { -10942, 10, -4 }, { -15942, 10, -4 }, { -15942, 10, -4 }, { -25942, 10, -4 }, { -25942, 10, -4 }, { -942, 10, -4 }, { -50942, 10, -4 }, { -55942, 10, -4 }, { -55942, 10, -4 }, { 14058, 10, -4 }, { -65942, 10, -4 }, { -65942, 10, -4 }, { -70942, 10, -4 }, { 29446, 10, -4 }, { 29446, 10, -4 }, { 37536, 10, -4 }, { 36491, 10, -4 }, { 46672, 10, -4 }, { 44581, 10, -4 }, { 54762, 10, -4 }, { 53717, 10, -4 }, { 70942, 10, -4 }, { -7842, 10, -4 }, { -10116, 10, -4 }, { -17019, 10, -4 }, { -17019, 10, -4 }, { -10116, 10, -4 }, { -24866, 10, -4 }, { -31768, 10, -4 }, { -31768, 10, -4 }, { -24866, 10, -4 }, { 958, 10, -4 }, { -52842, 10, -4 }, { -52842, 10, -4 }, { -69042, 10, -4 }, { -69042, 10, -4 }, { -77142, 10, -4 }, { 34462, 10, -4 }, { 30827, 10, -4 }, { 4732, 10, -3 }, { 43933, 10, -4 }, { 60426, 10, -4 }, { 6842, 10, -3 }, { 76606, 10, -4 }, { 73464, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 16, 16, 17, 18, 20, 21, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 19, 24, 19, 23, 17, 18, 20, 21, 22, 22, 24, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 693, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 '00000371E07B30006000000000000000000000000001600000003C60 8000000000000001D000001E04104000000D08C5DE04B39192C8100AAC0325727470C2F0B9610A 3909883D3824988820B2A099118420086891028888271480800E10000000000000002000000000 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 "1-(benzenesulfonyl)-N-[4-(4-methylsulfanylphenyl)thiazol-2 -yl]piperidine-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 "1-(benzenesulfonyl)-N-[4-[4-(methylthio)phenyl]-2-thiazoly l]-4-piperidinecarboxamide" }, { 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 "1-(benzenesulfonyl)-N-[4-(4-methylsulfanylphenyl)-1 ,3-thiazol-2-yl]piperidine-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 "1-(benzenesulfonyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thia zol-2-yl]piperidine-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 "N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-1-(phenyls ulfonyl)piperidine-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 "1-besyl-N-[4-[4-(methylthio)phenyl]thiazol-2-yl]isonipecot amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N3O3S3/c1-29-18-9-7-16(8-10-18)20-15-30-22( 23-20)24-21(26)17-11-13-25(14-12-17)31(27,28)19-5-3-2-4-6-19/h2-10,15,17H,11-1 4H2,1H3,(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 "VCORACSRLOERRL-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 { 39, 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 "473.09015512" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O3S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CSC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=C C=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CSC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=C C=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 { 141, 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 "473.09015512" } }, 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 } } }