PC-Compounds ::= { { id { id cid 57392628 }, 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, o, 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, 29, 30, 30 }, aid2 { 31, 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, 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, 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 }, { 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 }, { 84268, 10, -4 }, { 92928, 10, -4 }, { 110249, 10, -4 }, { 75608, 10, -4 }, { 92928, 10, -4 }, { 110249, 10, -4 }, { 101588, 10, -4 }, { 74562, 10, -4 }, { 84268, 10, -4 }, { 59781, 10, -4 }, { 81994, 10, -4 }, { 49836, 10, -4 }, { 45768, 10, -4 }, { 43958, 10, -4 }, { 35823, 10, -4 }, { 34013, 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 }, { 78898, 10, -4 }, { 87559, 10, -4 }, { 115618, 10, -4 }, { 115618, 10, -4 }, { 101588, 10, -4 }, { 86142, 10, -4 }, { 86601, 10, -4 }, { 77845, 10, -4 }, { 49413, 10, -4 }, { 4648, 10, -3 }, { 78898, 10, -4 }, { 33301, 10, -4 }, { 30368, 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 }, { 25732, 10, -4 }, { -19268, 10, -4 }, { -19268, 10, -4 }, { 30732, 10, -4 }, { -29268, 10, -4 }, { -29268, 10, -4 }, { -34268, 10, -4 }, { 40677, 10, -4 }, { -34268, 10, -4 }, { 34096, 10, -4 }, { 47368, 10, -4 }, { 3305, 10, -3 }, { 23915, 10, -4 }, { 41141, 10, -4 }, { 2287, 10, -3 }, { 40095, 10, -4 }, { 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 }, { 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 { 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 "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 { 642, 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 '00000371E07B38000400000000000000000000000001600000003C60 8000000000000001D000001E02100800000C2EC19E2432CC93C81640A803A5F25C068288202F67 200898A1FD6ED80E66BAC5F7BD9F79A8E4D601D8F9C7BCC8208E04000040000000000800008000 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-(4-chlorophenyl)-4-methyl-oxazole-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-[[[2-(4-chlorophenyl)-4-methyl-5-oxazolyl]-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-[[2-(4-chlorophenyl)-4-methyl-1,3-oxazole -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-(4-chlorophenyl)-4-methyl-1,3-oxazole-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-[[2-(4-chlorophenyl)-4-methyl-1,3-oxazol-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-[[2-(4-chlorophenyl)-4-methyl-oxazole-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/C23H22ClN3O4/c1-14-20(31-22(25-14)15-7-9-17(24)10 -8-15)21(28)26-18-5-3-11-27(13-18)19-6-2-4-16(12-19)23(29)30/h2,4,6-10,12,18H, 3,5,11,13H2,1H3,(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 "RKSVANZSSOLNAQ-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 { 45, 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 "439.1298839" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H22ClN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.9" }, { 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(OC(=N1)C2=CC=C(C=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(OC(=N1)C2=CC=C(C=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 { 957, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.1298839" } }, 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 } } }