PC-Compounds ::= { { id { id cid 57390810 }, 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 }, 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, 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, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 18, 23, 15, 25, 51, 25, 11, 13, 14, 9, 15, 41, 22, 23, 10, 11, 32, 12, 33, 34, 35, 36, 13, 37, 38, 39, 40, 16, 17, 18, 19, 42, 20, 43, 22, 21, 44, 21, 45, 25, 24, 26, 46, 47, 48, 27, 28, 29, 49, 30, 50, 31, 52, 31, 53 }, 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, double, single, single, single, single, double, single, double, double, single, single, 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 32, 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 }, conformers { { x { { 2181, 10, -3 }, { 47861, 10, -4 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 66227, 10, -4 }, { 74888, 10, -4 }, { 57567, 10, -4 }, { 3308, 10, -3 }, { 66227, 10, -4 }, { 74888, 10, -4 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 83548, 10, -4 }, { 74888, 10, -4 }, { 57567, 10, -4 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 48907, 10, -4 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 74888, 10, -4 }, { 39771, 10, -4 }, { 3808, 10, -3 }, { 37692, 10, -4 }, { 74888, 10, -4 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 66227, 10, -4 }, { 78873, 10, -4 }, { 70902, 10, -4 }, { 60121, 10, -4 }, { 64107, 10, -4 }, { 89654, 10, -4 }, { 85668, 10, -4 }, { 85668, 10, -4 }, { 89654, 10, -4 }, { 52198, 10, -4 }, { 60858, 10, -4 }, { 88917, 10, -4 }, { 60858, 10, -4 }, { 88917, 10, -4 }, { 31628, 10, -4 }, { 36403, 10, -4 }, { 43757, 10, -4 }, { 20423, 10, -4 }, { 46056, 10, -4 }, { 83548, 10, -4 }, { 13834, 10, -4 }, { 39467, 10, -4 } }, y { { 67383, 10, -4 }, { 28762, 10, -4 }, { 18817, 10, -4 }, { -61183, 10, -4 }, { -61183, 10, -4 }, { -16183, 10, -4 }, { 3817, 10, -4 }, { 22181, 10, -4 }, { -1183, 10, -4 }, { 3817, 10, -4 }, { -11183, 10, -4 }, { -1183, 10, -4 }, { -11183, 10, -4 }, { -26183, 10, -4 }, { 13817, 10, -4 }, { -31183, 10, -4 }, { -31183, 10, -4 }, { 18817, 10, -4 }, { -41183, 10, -4 }, { -41183, 10, -4 }, { -46183, 10, -4 }, { 1475, 10, -3 }, { 30841, 10, -4 }, { 4968, 10, -4 }, { -56183, 10, -4 }, { 39977, 10, -4 }, { 41022, 10, -4 }, { 48067, 10, -4 }, { 50158, 10, -4 }, { 57202, 10, -4 }, { 58248, 10, -4 }, { 5017, 10, -4 }, { 8566, 10, -4 }, { 8566, 10, -4 }, { -10106, 10, -4 }, { -17009, 10, -4 }, { -226, 10, -3 }, { 4643, 10, -4 }, { -17009, 10, -4 }, { -10106, 10, -4 }, { 717, 10, -4 }, { -28083, 10, -4 }, { -28083, 10, -4 }, { -44283, 10, -4 }, { -44283, 10, -4 }, { 6257, 10, -4 }, { -1096, 10, -4 }, { 3679, 10, -4 }, { 36006, 10, -4 }, { 47419, 10, -4 }, { -67383, 10, -4 }, { 50806, 10, -4 }, { 62218, 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, 16, 17, 18, 19, 20, 26, 26, 27, 28, 29, 30 }, aid2 { 18, 23, 22, 23, 7, 16, 17, 19, 20, 22, 21, 21, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 638, 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 2 }, { 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 8000000000000001D000001E06100800000C2AC1DE2432C993C81208AC0325F25C0082F0A0650F 380898B5386ED80866BAE1D79194718864D601E8D9C798D9239E0C000000000000001800000000 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 "4-[3-[[2-(4-chlorophenyl)-4-methyl-thiazole-5-carbonyl]ami no]-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 "4-[3-[[[2-(4-chlorophenyl)-4-methyl-5-thiazolyl]-oxomethyl ]amino]-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 "4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl ]amino]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 "4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl ]amino]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 "4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbon ylamino]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 "4-[3-[[2-(4-chlorophenyl)-4-methyl-thiazole-5-carbonyl]ami no]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/C23H22ClN3O3S/c1-14-20(31-22(25-14)15-4-8-17(24)9 -5-15)21(28)26-18-3-2-12-27(13-18)19-10-6-16(7-11-19)23(29)30/h4-11,18H,2-3,12 -13H2,1H3,(H,26,28)(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BGLKZWJZFRTBQC-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 { 52, 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 "455.1070404" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H22ClN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.0" }, { 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)NC3CCCN(C3)C4=CC=C(C=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)NC3CCCN(C3)C4=CC=C(C=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 { 111, 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 "455.1070404" } }, count { heavy-atom 31, 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 } } }