PC-Compounds ::= { { id { id cid 70680672 }, 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, n, n, n, 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, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 3, 4, 6, 15, 22, 23, 24, 12, 13, 21, 23, 23, 24, 44, 10, 11, 14, 27, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 36, 37, 38, 16, 17, 18, 39, 19, 40, 20, 41, 20, 42, 21, 22, 43, 25, 26, 45, 46, 47, 48, 49 }, order { double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, 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, 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 }, conformers { { x { { 3, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 26865, 10, -4 }, { 3, 10, 0 }, { 3809, 10, -3 }, { 40878, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2191, 10, -3 }, { 35, 10, -1 }, { 3681, 10, -3 }, { 42688, 10, -4 }, { 38621, 10, -4 }, { 35369, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 362, 10, -2 }, { 3, 10, 0 }, { 238, 10, -2 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 16013, 10, -4 }, { 47044, 10, -4 }, { 47828, 10, -4 }, { 46995, 10, -4 }, { 32957, 10, -4 }, { 36099, 10, -4 }, { 44285, 10, -4 } }, y { { 2492, 10, -3 }, { -30469, 10, -4 }, { 2492, 10, -3 }, { 2492, 10, -3 }, { -4874, 10, -3 }, { 3492, 10, -3 }, { -20958, 10, -4 }, { -38559, 10, -4 }, { 5492, 10, -3 }, { 4992, 10, -3 }, { 4992, 10, -3 }, { 3992, 10, -3 }, { 3992, 10, -3 }, { 6492, 10, -3 }, { 1492, 10, -3 }, { 992, 10, -3 }, { 992, 10, -3 }, { -8, 10, -3 }, { -8, 10, -3 }, { -508, 10, -3 }, { -1508, 10, -3 }, { -20958, 10, -4 }, { -30469, 10, -4 }, { -47694, 10, -4 }, { -55784, 10, -4 }, { -6492, 10, -3 }, { 5802, 10, -3 }, { 48843, 10, -4 }, { 55746, 10, -4 }, { 55746, 10, -4 }, { 48843, 10, -4 }, { 34094, 10, -4 }, { 40996, 10, -4 }, { 40996, 10, -4 }, { 34094, 10, -4 }, { 6492, 10, -3 }, { 7112, 10, -3 }, { 6492, 10, -3 }, { 1302, 10, -3 }, { 1302, 10, -3 }, { -318, 10, -3 }, { -318, 10, -3 }, { -19042, 10, -4 }, { -37911, 10, -4 }, { -59251, 10, -4 }, { -51325, 10, -4 }, { -62398, 10, -4 }, { -70584, 10, -4 }, { -67442, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 15, 15, 16, 17, 18, 19, 21 }, aid2 { 22, 23, 21, 23, 16, 17, 18, 19, 20, 20, 22 } } } } } }, 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 { 577, 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 5 }, { 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 '00000371E07B30006000000000000000000000000001600000003C40 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-[(4-methyl-1-piperidyl)sulfonyl]phenyl]thiazol-2-y l]propanamide" }, { 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-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-2-thiazo lyl]propanamide" }, { 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-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3 -thiazol-2-yl]propanamide" }, { 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-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazo l-2-yl]propanamide" }, { 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-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazo l-2-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-(4-methylpiperidino)sulfonylphenyl]thiazol-2-yl]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/C18H23N3O3S2/c1-3-17(22)20-18-19-16(12-25-18)14-4 -6-15(7-5-14)26(23,24)21-10-8-13(2)9-11-21/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20 ,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RKFSWYIUOPDUJI-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 "393.11808395" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H23N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)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 "393.11808395" } }, count { heavy-atom 26, 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 } } }