PC-Compounds ::= { { id { id cid 41069062 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 24, 12, 16, 28, 29, 25, 26, 27, 27, 28, 20, 21, 25, 22, 23, 28, 24, 26, 49, 13, 17, 18, 14, 31, 32, 15, 19, 16, 33, 34, 35, 36, 37, 38, 39, 40, 24, 27, 22, 41, 42, 23, 43, 44, 45, 46, 47, 48, 26, 30, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, 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 } }, 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 }, conformers { { x { { 56783, 10, -4 }, { 3, 10, 0 }, { 117619, 10, -4 }, { 92619, 10, -4 }, { 72619, 10, -4 }, { 53211, 10, -4 }, { 69674, 10, -4 }, { 102619, 10, -4 }, { 92619, 10, -4 }, { 102619, 10, -4 }, { 72619, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 56783, 10, -4 }, { 102619, 10, -4 }, { 87619, 10, -4 }, { 107619, 10, -4 }, { 92619, 10, -4 }, { 62619, 10, -4 }, { 87619, 10, -4 }, { 77619, 10, -4 }, { 59889, 10, -4 }, { 107619, 10, -4 }, { 122619, 10, -4 }, { 132619, 10, -4 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 34675, 10, -4 }, { 42646, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 108445, 10, -4 }, { 101542, 10, -4 }, { 82869, 10, -4 }, { 82869, 10, -4 }, { 112368, 10, -4 }, { 112368, 10, -4 }, { 86793, 10, -4 }, { 93695, 10, -4 }, { 75719, 10, -4 }, { 116793, 10, -4 }, { 123695, 10, -4 }, { 132619, 10, -4 }, { 138819, 10, -4 }, { 132619, 10, -4 } }, y { { 5436, 10, -4 }, { 8483, 10, -4 }, { -29818, 10, -4 }, { 13483, 10, -4 }, { -3838, 10, -4 }, { 38478, 10, -4 }, { 33098, 10, -4 }, { -38478, 10, -4 }, { -3838, 10, -4 }, { -21158, 10, -4 }, { 13483, 10, -4 }, { 18483, 10, -4 }, { 23483, 10, -4 }, { 18483, 10, -4 }, { 8483, 10, -4 }, { 3483, 10, -4 }, { 18483, 10, -4 }, { 27143, 10, -4 }, { 2153, 10, -3 }, { -3838, 10, -4 }, { -12498, 10, -4 }, { -12498, 10, -4 }, { -21158, 10, -4 }, { 13483, 10, -4 }, { 4823, 10, -4 }, { 4823, 10, -4 }, { 31035, 10, -4 }, { -29818, 10, -4 }, { -38478, 10, -4 }, { -38478, 10, -4 }, { 28232, 10, -4 }, { 28232, 10, -4 }, { -1266, 10, -4 }, { -1266, 10, -4 }, { 24683, 10, -4 }, { 18483, 10, -4 }, { 12283, 10, -4 }, { 30243, 10, -4 }, { 32513, 10, -4 }, { 24043, 10, -4 }, { -1717, 10, -4 }, { 2268, 10, -4 }, { -8512, 10, -4 }, { -16483, 10, -4 }, { -16483, 10, -4 }, { -8512, 10, -4 }, { -23279, 10, -4 }, { -27264, 10, -4 }, { 18852, 10, -4 }, { -40599, 10, -4 }, { -44584, 10, -4 }, { -44678, 10, -4 }, { -38478, 10, -4 }, { -32278, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 14, 14, 19 }, aid2 { 15, 24, 15, 19, 24 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 703, 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 1 }, { 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 3 }, { 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 '00000371E07B38004000000000000000000000000001200000002C48 00000000000048018000001E04100000000C44E1D806028983C004088C0201D058008300806508 19008811884CC808663AE0B4B99E118866C601E8E947987C1E4E80000000000000000000000000 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 "2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxo-acetyl]amino] -5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate" }, { 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 "2-[[2-(4-ethoxycarbonyl-1-piperazinyl)-1,2-dioxoethyl]amin o]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate" }, { 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 "2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]amino]- 5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate" }, { 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 "2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]amino]- 5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate" }, { 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 "2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxidanylidene-eth anoyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate" }, { 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 "2-[[2-(4-carbethoxypiperazino)-2-keto-acetyl]amino]-5,5-di methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H25N3O7S/c1-4-28-18(27)22-7-5-21(6-8-22)16(24) 14(23)20-15-13(17(25)26)11-9-19(2,3)29-10-12(11)30-15/h4-10H2,1-3H3,(H,20,23)( H,25,26)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KOFRNRJMKWZBMR-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 21, 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 "438.13349629" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H24N3O7S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)N1CCN(CC1)C(=O)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)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 "CCOC(=O)N1CCN(CC1)C(=O)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)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 "438.13349629" } }, count { heavy-atom 30, 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 } } }