PC-Compounds ::= { { id { id cid 57397870 }, 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, 55, 56 }, element { cl, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 19, 24, 16, 25, 54, 25, 11, 13, 14, 9, 15, 16, 23, 24, 10, 11, 33, 12, 34, 35, 36, 37, 13, 38, 39, 40, 41, 17, 18, 42, 43, 44, 19, 20, 45, 21, 46, 23, 22, 25, 22, 47, 48, 26, 27, 49, 50, 51, 28, 29, 30, 52, 31, 53, 32, 55, 32, 56 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 33, parity any, type tetrahedral } }, 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, 55, 56 }, conformers { { x { { 2, 10, 0 }, { 66472, 10, -4 }, { 92928, 10, -4 }, { 84268, 10, -4 }, { 75608, 10, -4 }, { 101588, 10, -4 }, { 84268, 10, -4 }, { 64781, 10, -4 }, { 92928, 10, -4 }, { 101588, 10, -4 }, { 92928, 10, -4 }, { 110249, 10, -4 }, { 110249, 10, -4 }, { 101588, 10, -4 }, { 75608, 10, -4 }, { 84268, 10, -4 }, { 92928, 10, -4 }, { 110249, 10, -4 }, { 75608, 10, -4 }, { 92928, 10, -4 }, { 110249, 10, -4 }, { 101588, 10, -4 }, { 74562, 10, -4 }, { 59781, 10, -4 }, { 84268, 10, -4 }, { 81994, 10, -4 }, { 49836, 10, -4 }, { 43958, 10, -4 }, { 45768, 10, -4 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 29945, 10, -4 }, { 87559, 10, -4 }, { 105574, 10, -4 }, { 97603, 10, -4 }, { 86822, 10, -4 }, { 90808, 10, -4 }, { 116354, 10, -4 }, { 112369, 10, -4 }, { 112369, 10, -4 }, { 116354, 10, -4 }, { 72508, 10, -4 }, { 70238, 10, -4 }, { 78708, 10, -4 }, { 87559, 10, -4 }, { 115618, 10, -4 }, { 115618, 10, -4 }, { 101588, 10, -4 }, { 86142, 10, -4 }, { 86601, 10, -4 }, { 77845, 10, -4 }, { 4648, 10, -3 }, { 49413, 10, -4 }, { 78898, 10, -4 }, { 30368, 10, -4 }, { 33301, 10, -4 } }, y { { 29915, 10, -4 }, { 26664, 10, -4 }, { 30732, 10, -4 }, { -44268, 10, -4 }, { -29268, 10, -4 }, { -4268, 10, -4 }, { 15732, 10, -4 }, { 42756, 10, -4 }, { 10732, 10, -4 }, { 15732, 10, -4 }, { 732, 10, -4 }, { 10732, 10, -4 }, { 732, 10, -4 }, { -14268, 10, -4 }, { 10732, 10, -4 }, { 25732, 10, -4 }, { -19268, 10, -4 }, { -19268, 10, -4 }, { 30732, 10, -4 }, { -29268, 10, -4 }, { -29268, 10, -4 }, { -34268, 10, -4 }, { 40677, 10, -4 }, { 34096, 10, -4 }, { -34268, 10, -4 }, { 47368, 10, -4 }, { 3305, 10, -3 }, { 41141, 10, -4 }, { 23915, 10, -4 }, { 40095, 10, -4 }, { 2287, 10, -3 }, { 3096, 10, -3 }, { 7632, 10, -4 }, { 20481, 10, -4 }, { 20481, 10, -4 }, { 1808, 10, -4 }, { -5094, 10, -4 }, { 9655, 10, -4 }, { 16558, 10, -4 }, { -5094, 10, -4 }, { 1808, 10, -4 }, { 16101, 10, -4 }, { 7632, 10, -4 }, { 5362, 10, -4 }, { -16168, 10, -4 }, { -16168, 10, -4 }, { -32368, 10, -4 }, { -40468, 10, -4 }, { 42761, 10, -4 }, { 51517, 10, -4 }, { 51976, 10, -4 }, { 46805, 10, -4 }, { 18899, 10, -4 }, { -47368, 10, -4 }, { 45111, 10, -4 }, { 17206, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 9, 14, 14, 17, 18, 19, 20, 21, 27, 27, 28, 29, 30, 31 }, aid2 { 19, 24, 23, 24, 7, 17, 18, 20, 21, 23, 22, 22, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 675, 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 '00000371E07B30004400000000000000000000000001600000003C60 8000000000000001D000001E06000800000C2AC1DE2432C993081208AC0325F25C0082F0A0650F 38089835386ED80866BAE1D79194718864C601E8D9C7BCC8208E04000040000000000800008000 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 "3-[3-[[2-(4-chlorophenyl)-4-methyl-thiazole-5-carbonyl]-me thyl-amino]-1-piperidyl]benzoic acid" }, { 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 "3-[3-[[[2-(4-chlorophenyl)-4-methyl-5-thiazolyl]-oxomethyl ]-methylamino]-1-piperidinyl]benzoic acid" }, { 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 "3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl ]-methylamino]piperidin-1-yl]benzoic acid" }, { 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 "3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl ]-methylamino]piperidin-1-yl]benzoic acid" }, { 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 "3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbon yl-methyl-amino]piperidin-1-yl]benzoic acid" }, { 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 "3-[3-[[2-(4-chlorophenyl)-4-methyl-thiazole-5-carbonyl]-me thyl-amino]piperidino]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H24ClN3O3S/c1-15-21(32-22(26-15)16-8-10-18(25) 11-9-16)23(29)27(2)20-7-4-12-28(14-20)19-6-3-5-17(13-19)24(30)31/h3,5-6,8-11,1 3,20H,4,7,12,14H2,1-2H3,(H,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KHDXEJNMPPSORP-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 { 53, 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 "469.1226905" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H24ClN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.0" }, { 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(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)N(C)C3CCCN(C3)C4=CC=CC(= C4)C(=O)O" }, { 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(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)N(C)C3CCCN(C3)C4=CC=CC(= C4)C(=O)O" }, { 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 { 102, 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 "469.1226905" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }