PC-Compounds ::= { { id { id cid 69289215 }, 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, 68, 69, 70 }, element { cl, s, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 27, 27, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 37, 37, 38, 38, 39 }, aid2 { 36, 30, 36, 19, 26, 29, 10, 28, 26, 14, 15, 16, 11, 19, 50, 20, 22, 23, 25, 12, 13, 40, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 17, 18, 49, 51, 52, 53, 54, 55, 56, 20, 21, 24, 57, 24, 26, 25, 58, 59, 60, 27, 28, 61, 30, 31, 62, 63, 32, 33, 34, 35, 64, 37, 65, 38, 66, 36, 67, 39, 68, 39, 69, 70 }, order { single, single, single, double, single, single, single, single, double, 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, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single } }, 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, 68, 69, 70 }, conformers { { x { { 110848, 10, -4 }, { 95903, 10, -4 }, { 49875, 10, -4 }, { 48025, 10, -4 }, { 8261, 10, -3 }, { 61228, 10, -4 }, { 32554, 10, -4 }, { 32554, 10, -4 }, { 49305, 10, -4 }, { 72664, 10, -4 }, { 32554, 10, -4 }, { 23894, 10, -4 }, { 41215, 10, -4 }, { 23894, 10, -4 }, { 41215, 10, -4 }, { 32554, 10, -4 }, { 23894, 10, -4 }, { 41215, 10, -4 }, { 41215, 10, -4 }, { 41215, 10, -4 }, { 33124, 10, -4 }, { 46215, 10, -4 }, { 58815, 10, -4 }, { 36215, 10, -4 }, { 68597, 10, -4 }, { 52092, 10, -4 }, { 76028, 10, -4 }, { 84689, 10, -4 }, { 3808, 10, -3 }, { 93824, 10, -4 }, { 34013, 10, -4 }, { 102484, 10, -4 }, { 24067, 10, -4 }, { 3989, 10, -3 }, { 109916, 10, -4 }, { 105848, 10, -4 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 37924, 10, -4 }, { 21774, 10, -4 }, { 17788, 10, -4 }, { 4732, 10, -3 }, { 43335, 10, -4 }, { 17788, 10, -4 }, { 21774, 10, -4 }, { 43335, 10, -4 }, { 4732, 10, -3 }, { 32554, 10, -4 }, { 27185, 10, -4 }, { 20794, 10, -4 }, { 18525, 10, -4 }, { 26994, 10, -4 }, { 38115, 10, -4 }, { 46584, 10, -4 }, { 44315, 10, -4 }, { 27228, 10, -4 }, { 54998, 10, -4 }, { 5914, 10, -3 }, { 3257, 10, -3 }, { 7538, 10, -3 }, { 32064, 10, -4 }, { 38512, 10, -4 }, { 103132, 10, -4 }, { 20423, 10, -4 }, { 46056, 10, -4 }, { 11598, 10, -3 }, { 13834, 10, -4 }, { 39467, 10, -4 }, { 23356, 10, -4 } }, y { { -20912, 10, -4 }, { -11206, 10, -4 }, { -15533, 10, -4 }, { 32081, 10, -4 }, { 12424, 10, -4 }, { 27013, 10, -4 }, { -45533, 10, -4 }, { -15533, 10, -4 }, { 5345, 10, -4 }, { 13469, 10, -4 }, { -25533, 10, -4 }, { -30533, 10, -4 }, { -30533, 10, -4 }, { -40533, 10, -4 }, { -40533, 10, -4 }, { -55533, 10, -4 }, { -60533, 10, -4 }, { -60533, 10, -4 }, { -10533, 10, -4 }, { -533, 10, -4 }, { 5345, 10, -4 }, { 14856, 10, -4 }, { 2255, 10, -4 }, { 14856, 10, -4 }, { 4334, 10, -4 }, { 22946, 10, -4 }, { -2357, 10, -4 }, { 2643, 10, -4 }, { 33126, 10, -4 }, { -1425, 10, -4 }, { 42262, 10, -4 }, { 3575, 10, -4 }, { 43307, 10, -4 }, { 50352, 10, -4 }, { -3116, 10, -4 }, { -12252, 10, -4 }, { 52443, 10, -4 }, { 59488, 10, -4 }, { 60533, 10, -4 }, { -22433, 10, -4 }, { -24707, 10, -4 }, { -3161, 10, -3 }, { -3161, 10, -3 }, { -24707, 10, -4 }, { -39456, 10, -4 }, { -46359, 10, -4 }, { -46359, 10, -4 }, { -39456, 10, -4 }, { -61733, 10, -4 }, { -12433, 10, -4 }, { -55164, 10, -4 }, { -63633, 10, -4 }, { -65902, 10, -4 }, { -65902, 10, -4 }, { -63633, 10, -4 }, { -55164, 10, -4 }, { 3429, 10, -4 }, { -2631, 10, -4 }, { 8446, 10, -4 }, { 19872, 10, -4 }, { -8523, 10, -4 }, { 31627, 10, -4 }, { 26942, 10, -4 }, { 9741, 10, -4 }, { 38291, 10, -4 }, { 49704, 10, -4 }, { -1827, 10, -4 }, { 53091, 10, -4 }, { 64504, 10, -4 }, { 66197, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 9, 9, 10, 20, 21, 22, 25, 27, 30, 31, 31, 32, 33, 34, 35, 37, 38 }, aid2 { 30, 36, 10, 28, 20, 22, 25, 21, 24, 24, 27, 28, 32, 33, 34, 35, 37, 38, 36, 39, 39 } } } } } }, 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 { 823, 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 "2021.10.14" }, value ival 7 }, { 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 10 }, { 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 '00000371E07BB800440000000000000000000000000162C480003C40 0000000000000001FC00001E06140000000C2EE1DE26328D93DC1408AD03A5F25E048380A0272F 3068D8B9BE6EDA0A66FAE1F7BB97318866D619F8E9C7BCD9A31E00000000000000000000000000 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 "benzyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-[(1-isopropyl-4-piperidyl)c arbamoyl]pyrrole-2-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 "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-5-[oxo- [(1-propan-2-yl-4-piperidinyl)amino]methyl]-2-pyrrolecarboxylic acid (phenylmethyl) 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 "benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]pyrrole-2-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 "benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]pyrrole-2-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 "(phenylmethyl) 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpip eridin-4-yl)carbamoyl]pyrrole-2-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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-[(1-isop ropyl-4-piperidyl)carbamoyl]pyrrole-2-carboxylic acid benzyl 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/C29H31ClN4O4S/c1-19(2)33-14-12-21(13-15-33)31-28( 35)23-8-9-24(29(36)37-18-20-6-4-3-5-7-20)34(23)17-22-16-25(38-32-22)26-10-11-2 7(30)39-26/h3-11,16,19,21H,12-15,17-18H2,1-2H3,(H,31,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OGXXOEZIAGFLDL-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 { 58, 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 "566.1754544" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H31ClN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "567.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC=C(N2CC3=NOC(=C3)C4=CC=C(S4)Cl)C (=O)OCC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC=C(N2CC3=NOC(=C3)C4=CC=C(S4)Cl)C (=O)OCC5=CC=CC=C5" }, { 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 { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "566.1754544" } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }