PC-Compounds ::= { { id { id cid 8072813 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 19, 11, 15, 20, 22, 20, 21, 25, 28, 24, 19, 21, 39, 10, 21, 42, 24, 46, 12, 16, 17, 13, 29, 30, 14, 18, 15, 31, 32, 33, 34, 35, 36, 37, 38, 19, 20, 23, 40, 41, 43, 44, 45, 25, 26, 27, 47, 28, 48, 49 }, order { single, single, single, single, single, single, double, double, single, single, double, 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, double, single, single, double, 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 }, conformers { { x { { 56783, 10, -4 }, { 3, 10, 0 }, { 53211, 10, -4 }, { 69674, 10, -4 }, { 72619, 10, -4 }, { 117564, 10, -4 }, { 107619, 10, -4 }, { 72619, 10, -4 }, { 87619, 10, -4 }, { 92619, 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 }, { 62619, 10, -4 }, { 59889, 10, -4 }, { 77619, 10, -4 }, { 56318, 10, -4 }, { 49639, 10, -4 }, { 102619, 10, -4 }, { 107619, 10, -4 }, { 103551, 10, -4 }, { 110983, 10, -4 }, { 119643, 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 }, { 75719, 10, -4 }, { 61787, 10, -4 }, { 60143, 10, -4 }, { 90719, 10, -4 }, { 54254, 10, -4 }, { 45498, 10, -4 }, { 45024, 10, -4 }, { 89519, 10, -4 }, { 97487, 10, -4 }, { 110335, 10, -4 }, { 125307, 10, -4 } }, y { { -8115, 10, -4 }, { -5068, 10, -4 }, { 24927, 10, -4 }, { 19547, 10, -4 }, { -17389, 10, -4 }, { -27094, 10, -4 }, { -8728, 10, -4 }, { -68, 10, -4 }, { -8728, 10, -4 }, { -17389, 10, -4 }, { 4932, 10, -4 }, { 9932, 10, -4 }, { 4932, 10, -4 }, { -5068, 10, -4 }, { -10068, 10, -4 }, { 4932, 10, -4 }, { 13592, 10, -4 }, { 7979, 10, -4 }, { -68, 10, -4 }, { 17484, 10, -4 }, { -8728, 10, -4 }, { 34433, 10, -4 }, { 41876, 10, -4 }, { -17389, 10, -4 }, { -26049, 10, -4 }, { -35184, 10, -4 }, { -41876, 10, -4 }, { -36876, 10, -4 }, { 14681, 10, -4 }, { 14681, 10, -4 }, { -14818, 10, -4 }, { -14818, 10, -4 }, { 11132, 10, -4 }, { 4932, 10, -4 }, { -1268, 10, -4 }, { 16692, 10, -4 }, { 18962, 10, -4 }, { 10492, 10, -4 }, { 5301, 10, -4 }, { 31512, 10, -4 }, { 39312, 10, -4 }, { -3359, 10, -4 }, { 46016, 10, -4 }, { 4649, 10, -3 }, { 37735, 10, -4 }, { -22758, 10, -4 }, { -36473, 10, -4 }, { -48042, 10, -4 }, { -39397, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 13, 13, 18, 25, 26, 27 }, aid2 { 14, 19, 25, 28, 14, 18, 19, 26, 27, 28 } } } } } }, 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 { 616, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 '00000371E07B38004000000000000000000000000001224000002400 0000000000004801E000001E04180000000C44A1D802338D82E204488C02A9D2D8028308806528 1B1EA811C64CC88E263AE4B59F8719A8F6C41368E9E7987F1E4E80000000000000000000000000 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 "ethyl 2-[(furan-2-carbonylamino)carbamoylamino]-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-furanyl(oxo)methyl]hydrazo]-oxomethyl]amino]-5,5-d imethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester" }, { 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 "ethyl 2-[(furan-2-carbonylamino)carbamoylamino]-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 "ethyl 2-[(furan-2-carbonylamino)carbamoylamino]-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 "ethyl 2-[(furan-2-ylcarbonylamino)carbamoylamino]-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-furoylamino)carbamoylamino]-5,5-dimethyl-4,7-dihydro thieno[2,3-c]pyran-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H21N3O6S/c1-4-25-16(23)13-10-8-18(2,3)27-9-12( 10)28-15(13)19-17(24)21-20-14(22)11-6-5-7-26-11/h5-7H,4,8-9H2,1-3H3,(H,20,22)( H2,19,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AHVATAHBVVYIRR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "407.11510657" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H21N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.4" }, { 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)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)NNC(=O)C3=CC=CO3" }, { 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)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)NNC(=O)C3=CC=CO3" }, { 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 { 147, 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 "407.11510657" } }, count { heavy-atom 28, 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 } } }