PC-Compounds ::= { { id { id cid 57394351 }, 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 }, element { s, o, o, o, o, o, n, 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 }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 20, 25, 17, 26, 53, 26, 10, 10, 13, 15, 16, 11, 17, 43, 24, 25, 33, 12, 13, 34, 14, 35, 36, 37, 38, 15, 39, 40, 41, 42, 18, 19, 20, 21, 44, 22, 45, 24, 23, 26, 23, 46, 47, 27, 28, 48, 49, 50, 29, 30, 31, 51, 32, 52, 33, 54, 33, 55 }, order { single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, 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 11, above 8, top 12, bottom 13, below 34, 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, 54, 55 }, conformers { { x { { 7235, 10, -3 }, { 98806, 10, -4 }, { 90146, 10, -4 }, { 81486, 10, -4 }, { 2, 10, 0 }, { 2181, 10, -3 }, { 107466, 10, -4 }, { 90146, 10, -4 }, { 70659, 10, -4 }, { 25878, 10, -4 }, { 98806, 10, -4 }, { 107466, 10, -4 }, { 98806, 10, -4 }, { 116127, 10, -4 }, { 116127, 10, -4 }, { 107466, 10, -4 }, { 90146, 10, -4 }, { 98806, 10, -4 }, { 116127, 10, -4 }, { 81486, 10, -4 }, { 98806, 10, -4 }, { 116127, 10, -4 }, { 107466, 10, -4 }, { 8044, 10, -3 }, { 65659, 10, -4 }, { 90146, 10, -4 }, { 87872, 10, -4 }, { 55714, 10, -4 }, { 51646, 10, -4 }, { 49836, 10, -4 }, { 41701, 10, -4 }, { 3989, 10, -3 }, { 35823, 10, -4 }, { 98806, 10, -4 }, { 111452, 10, -4 }, { 103481, 10, -4 }, { 927, 10, -2 }, { 96686, 10, -4 }, { 122232, 10, -4 }, { 118247, 10, -4 }, { 118247, 10, -4 }, { 122232, 10, -4 }, { 84776, 10, -4 }, { 93437, 10, -4 }, { 121496, 10, -4 }, { 121496, 10, -4 }, { 107466, 10, -4 }, { 9202, 10, -3 }, { 92479, 10, -4 }, { 83723, 10, -4 }, { 5529, 10, -3 }, { 52357, 10, -4 }, { 84776, 10, -4 }, { 39179, 10, -4 }, { 36246, 10, -4 } }, y { { 26664, 10, -4 }, { 30732, 10, -4 }, { -44268, 10, -4 }, { -29268, 10, -4 }, { 38005, 10, -4 }, { 20779, 10, -4 }, { -4268, 10, -4 }, { 15732, 10, -4 }, { 42756, 10, -4 }, { 29915, 10, -4 }, { 10732, 10, -4 }, { 15732, 10, -4 }, { 732, 10, -4 }, { 10732, 10, -4 }, { 732, 10, -4 }, { -14268, 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 }, { 23915, 10, -4 }, { 41141, 10, -4 }, { 2287, 10, -3 }, { 40095, 10, -4 }, { 3096, 10, -3 }, { 16932, 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 }, { 12632, 10, -4 }, { -16168, 10, -4 }, { -16168, 10, -4 }, { -32368, 10, -4 }, { -40468, 10, -4 }, { 42761, 10, -4 }, { 51517, 10, -4 }, { 51976, 10, -4 }, { 18899, 10, -4 }, { 46805, 10, -4 }, { -47368, 10, -4 }, { 17206, 10, -4 }, { 45111, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 11, 16, 16, 18, 19, 20, 21, 22, 28, 28, 29, 30, 31, 32 }, aid2 { 20, 25, 24, 25, 8, 18, 19, 21, 22, 24, 23, 23, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 726, 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 8 }, { 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 '00000371E07BB8004000000000000000000000000001600000003C60 8000000000000001D000001E04140800000C28C1DE0432C993D85208AD0325F25F0082F0A0650A 382898B5386CDA0866BAE0D59194718864D601E8D9C7BCC8208E08000040000000001000008000 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-[[4-methyl-2-(4-nitrophenyl)thiazole-5-carbonyl] 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-[[[4-methyl-2-(4-nitrophenyl)-5-thiazolyl]-oxome thyl]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-[[4-methyl-2-(4-nitrophenyl)-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 "3-[(3S)-3-[[4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carb onyl]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-[[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]ca rbonylamino]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-[[4-methyl-2-(4-nitrophenyl)thiazole-5-carbonyl] 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/C23H22N4O5S/c1-14-20(33-22(24-14)15-7-9-18(10-8-1 5)27(31)32)21(28)25-17-5-3-11-26(13-17)19-6-2-4-16(12-19)23(29)30/h2,4,6-10,12 ,17H,3,5,11,13H2,1H3,(H,25,28)(H,29,30)/t17-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OMPGMGYGJYWYHN-KRWDZBQOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "466.13109099" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H22N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.5" }, { 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)[N+](=O)[O-])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=C(C=C2)[N+](=O)[O-])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 { 157, 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 "466.13109099" } }, count { heavy-atom 33, 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 } } }