PC-Compounds ::= { { id { id cid 5308146 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { cl, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 32, 18, 23, 27, 24, 25, 23, 12, 15, 21, 13, 18, 49, 19, 20, 23, 22, 25, 11, 12, 18, 35, 14, 36, 37, 38, 39, 16, 17, 40, 15, 41, 42, 43, 44, 19, 45, 46, 20, 47, 48, 50, 51, 52, 53, 22, 54, 55, 24, 26, 28, 56, 57, 58, 29, 59, 60, 30, 31, 61, 62, 63, 32, 64, 33, 65, 34, 34, 66, 67 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 18, below 35, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 3808, 10, -3 }, { 72682, 10, -4 }, { 46701, 10, -4 }, { 51701, 10, -4 }, { 64021, 10, -4 }, { 55361, 10, -4 }, { 55361, 10, -4 }, { 55361, 10, -4 }, { 38611, 10, -4 }, { 64021, 10, -4 }, { 72682, 10, -4 }, { 55361, 10, -4 }, { 55361, 10, -4 }, { 72682, 10, -4 }, { 64021, 10, -4 }, { 46701, 10, -4 }, { 64021, 10, -4 }, { 64021, 10, -4 }, { 46701, 10, -4 }, { 64021, 10, -4 }, { 46701, 10, -4 }, { 46701, 10, -4 }, { 55361, 10, -4 }, { 54791, 10, -4 }, { 41701, 10, -4 }, { 64302, 10, -4 }, { 46701, 10, -4 }, { 35823, 10, -4 }, { 38041, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 58652, 10, -4 }, { 74802, 10, -4 }, { 78788, 10, -4 }, { 49255, 10, -4 }, { 53241, 10, -4 }, { 6073, 10, -3 }, { 78788, 10, -4 }, { 74802, 10, -4 }, { 68007, 10, -4 }, { 60036, 10, -4 }, { 4458, 10, -3 }, { 40595, 10, -4 }, { 70127, 10, -4 }, { 66142, 10, -4 }, { 49992, 10, -4 }, { 40595, 10, -4 }, { 4458, 10, -3 }, { 66142, 10, -4 }, { 70127, 10, -4 }, { 40595, 10, -4 }, { 4458, 10, -3 }, { 62386, 10, -4 }, { 70198, 10, -4 }, { 66218, 10, -4 }, { 48821, 10, -4 }, { 52807, 10, -4 }, { 34941, 10, -4 }, { 32671, 10, -4 }, { 41141, 10, -4 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 }, { 20423, 10, -4 } }, y { { 7742, 10, -3 }, { -1742, 10, -3 }, { -6242, 10, -3 }, { 42969, 10, -4 }, { -6242, 10, -3 }, { 1258, 10, -3 }, { -1742, 10, -3 }, { -4742, 10, -3 }, { 33458, 10, -4 }, { -242, 10, -3 }, { 258, 10, -3 }, { 258, 10, -3 }, { -2742, 10, -3 }, { 1258, 10, -3 }, { 1758, 10, -3 }, { -3242, 10, -3 }, { -3242, 10, -3 }, { -1242, 10, -3 }, { -4242, 10, -3 }, { -4242, 10, -3 }, { 1758, 10, -3 }, { 2758, 10, -3 }, { -5742, 10, -3 }, { 33458, 10, -4 }, { 42969, 10, -4 }, { 30368, 10, -4 }, { -7242, 10, -3 }, { 51059, 10, -4 }, { -7742, 10, -3 }, { 60194, 10, -4 }, { 50014, 10, -4 }, { 68284, 10, -4 }, { 58104, 10, -4 }, { 67239, 10, -4 }, { -552, 10, -3 }, { -3246, 10, -4 }, { 3657, 10, -4 }, { 3657, 10, -4 }, { -3246, 10, -4 }, { -2432, 10, -3 }, { 11504, 10, -4 }, { 18406, 10, -4 }, { 2233, 10, -3 }, { 2233, 10, -3 }, { -26594, 10, -4 }, { -33496, 10, -4 }, { -33496, 10, -4 }, { -26594, 10, -4 }, { -1432, 10, -3 }, { -41343, 10, -4 }, { -48246, 10, -4 }, { -48246, 10, -4 }, { -41343, 10, -4 }, { 18657, 10, -4 }, { 11754, 10, -4 }, { 24471, 10, -4 }, { 28452, 10, -4 }, { 36264, 10, -4 }, { -78246, 10, -4 }, { -71343, 10, -4 }, { -7205, 10, -3 }, { -8052, 10, -3 }, { -82789, 10, -4 }, { 60842, 10, -4 }, { 4435, 10, -3 }, { 57456, 10, -4 }, { 72255, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 9, 10, 22, 28, 28, 30, 31, 32, 33 }, aid2 { 24, 25, 22, 25, 18, 24, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 69, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371F07BB8000400000000000000000000000001600000003C58 8000000000000001C000001E02100000000D2EE19E26328C93C81440A803A5725C048288202F65 200898A1BD4ED80E66BAC5F7399F3928E6D601D8A98798C9208E00000020000000000000004000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[[1-[[2-(3-chlorophenyl)-5-methyl-oxazol-4-yl]methyl]piperidine-3-carbonyl] amino]piperidine-1-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[[1-[[2-(3-chlorophenyl)-5-methyl-4-oxazolyl]methyl]-3- piperidinyl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carbo nyl]amino]piperidine-1-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carbo nyl]amino]piperidine-1-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-yl]car bonylamino]piperidine-1-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-[[2-(3-chlorophenyl)-5-methyl-oxazol-4-yl]methyl]nip ecotoyl]amino]piperidine-1-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H33ClN4O4/c1-3-33-25(32)30-12-9-21(10-13-30)27 -23(31)19-7-5-11-29(15-19)16-22-17(2)34-24(28-22)18-6-4-8-20(26)14-18/h4,6,8,1 4,19,21H,3,5,7,9-13,15-16H2,1-2H3,(H,27,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AUGUBBXUTRDLNA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "488.2190332" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H33ClN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "489.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(C2)CC3=C(OC(=N3)C4=CC(=CC=C 4)Cl)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(C2)CC3=C(OC(=N3)C4=CC(=CC=C 4)Cl)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 879, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "488.2190332" } }, count { heavy-atom 34, 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 } } }