PC-Compounds ::= { { id { id cid 57403073 }, 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, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 29, 18, 24, 15, 23, 51, 23, 11, 13, 14, 9, 15, 41, 22, 24, 10, 11, 32, 12, 33, 34, 35, 36, 13, 37, 38, 39, 40, 16, 17, 18, 19, 42, 20, 43, 22, 21, 23, 21, 44, 45, 25, 26, 46, 47, 48, 27, 28, 29, 49, 30, 50, 31, 31, 52, 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, single, double, 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 32, parity clockwise, 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 { { 2, 10, 0 }, { 58338, 10, -4 }, { 84793, 10, -4 }, { 76133, 10, -4 }, { 67473, 10, -4 }, { 93454, 10, -4 }, { 76133, 10, -4 }, { 56646, 10, -4 }, { 84793, 10, -4 }, { 93454, 10, -4 }, { 84793, 10, -4 }, { 102114, 10, -4 }, { 102114, 10, -4 }, { 93454, 10, -4 }, { 76133, 10, -4 }, { 84793, 10, -4 }, { 102114, 10, -4 }, { 67473, 10, -4 }, { 84793, 10, -4 }, { 102114, 10, -4 }, { 93454, 10, -4 }, { 66428, 10, -4 }, { 76133, 10, -4 }, { 51646, 10, -4 }, { 73859, 10, -4 }, { 41701, 10, -4 }, { 35823, 10, -4 }, { 37634, 10, -4 }, { 25878, 10, -4 }, { 27688, 10, -4 }, { 2181, 10, -3 }, { 84793, 10, -4 }, { 97439, 10, -4 }, { 89468, 10, -4 }, { 78688, 10, -4 }, { 82673, 10, -4 }, { 10822, 10, -3 }, { 104234, 10, -4 }, { 104234, 10, -4 }, { 10822, 10, -3 }, { 70764, 10, -4 }, { 79424, 10, -4 }, { 107483, 10, -4 }, { 107483, 10, -4 }, { 93454, 10, -4 }, { 78008, 10, -4 }, { 78467, 10, -4 }, { 6971, 10, -3 }, { 38345, 10, -4 }, { 41278, 10, -4 }, { 70764, 10, -4 }, { 25167, 10, -4 }, { 15644, 10, -4 } }, y { { 47777, 10, -4 }, { 26256, 10, -4 }, { 30323, 10, -4 }, { -44677, 10, -4 }, { -29677, 10, -4 }, { -4677, 10, -4 }, { 15323, 10, -4 }, { 42347, 10, -4 }, { 10323, 10, -4 }, { 15323, 10, -4 }, { 323, 10, -4 }, { 10323, 10, -4 }, { 323, 10, -4 }, { -14677, 10, -4 }, { 25323, 10, -4 }, { -19677, 10, -4 }, { -19677, 10, -4 }, { 30323, 10, -4 }, { -29677, 10, -4 }, { -29677, 10, -4 }, { -34677, 10, -4 }, { 40268, 10, -4 }, { -34677, 10, -4 }, { 33687, 10, -4 }, { 4696, 10, -3 }, { 32642, 10, -4 }, { 40732, 10, -4 }, { 23506, 10, -4 }, { 39687, 10, -4 }, { 22461, 10, -4 }, { 30551, 10, -4 }, { 16523, 10, -4 }, { 20073, 10, -4 }, { 20072, 10, -4 }, { 14, 10, -2 }, { -5503, 10, -4 }, { 9246, 10, -4 }, { 16149, 10, -4 }, { -5503, 10, -4 }, { 14, 10, -2 }, { 12223, 10, -4 }, { -16577, 10, -4 }, { -16577, 10, -4 }, { -32777, 10, -4 }, { -40877, 10, -4 }, { 42352, 10, -4 }, { 51108, 10, -4 }, { 51567, 10, -4 }, { 46396, 10, -4 }, { 1849, 10, -3 }, { -47777, 10, -4 }, { 16797, 10, -4 }, { 29903, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, 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, 24, 22, 24, 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 "2012.05.21" }, 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 { 654, 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 380898B5386ED80866BAE1D79194718864D601E8D9C7BCC8208E0000006000000000000000C000 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-[(3S)-3-[[2-(3-chlorophenyl)-4-methyl-thiazole-5-carbony l]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-[(3S)-3-[[[2-(3-chlorophenyl)-4-methyl-5-thiazolyl]-oxom ethyl]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 "3-[(3S)-3-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazol e-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 "3-[(3S)-3-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-car bonyl]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 "3-[(3S)-3-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]c arbonylamino]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-[(3S)-3-[[2-(3-chlorophenyl)-4-methyl-thiazole-5-carbony l]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/C23H22ClN3O3S/c1-14-20(31-22(25-14)15-5-2-7-17(24 )11-15)21(28)26-18-8-4-10-27(13-18)19-9-3-6-16(12-19)23(29)30/h2-3,5-7,9,11-12 ,18H,4,8,10,13H2,1H3,(H,26,28)(H,29,30)/t18-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VFGXTLOCUDGTSB-SFHVURJKSA-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(=CC=C2)Cl)C(=O)NC3CCCN(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(=CC=C2)Cl)C(=O)N[C@H]3CCCN(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 { 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 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }