PC-Compounds ::= { { id { id cid 8069840 }, 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 }, element { s, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 17, 9, 13, 18, 20, 18, 19, 23, 26, 17, 19, 37, 19, 21, 40, 10, 14, 15, 11, 27, 28, 12, 16, 13, 29, 30, 31, 32, 33, 34, 35, 36, 17, 18, 22, 38, 39, 23, 41, 42, 43, 44, 45, 24, 25, 46, 26, 47, 48 }, order { single, single, single, single, single, single, double, 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, 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 }, conformers { { x { { 56783, 10, -4 }, { 3, 10, 0 }, { 53211, 10, -4 }, { 69674, 10, -4 }, { 72619, 10, -4 }, { 108497, 10, -4 }, { 72619, 10, -4 }, { 87619, 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 }, { 92619, 10, -4 }, { 49639, 10, -4 }, { 102619, 10, -4 }, { 108497, 10, -4 }, { 118007, 10, -4 }, { 118007, 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 }, { 86793, 10, -4 }, { 93695, 10, -4 }, { 54254, 10, -4 }, { 45498, 10, -4 }, { 45024, 10, -4 }, { 106581, 10, -4 }, { 123023, 10, -4 }, { 123023, 10, -4 } }, y { { -16314, 10, -4 }, { -13267, 10, -4 }, { 16729, 10, -4 }, { 11348, 10, -4 }, { -25587, 10, -4 }, { -17497, 10, -4 }, { -8267, 10, -4 }, { -16927, 10, -4 }, { -3267, 10, -4 }, { 1733, 10, -4 }, { -3267, 10, -4 }, { -13267, 10, -4 }, { -18266, 10, -4 }, { -3267, 10, -4 }, { 5394, 10, -4 }, { -219, 10, -4 }, { -8267, 10, -4 }, { 9286, 10, -4 }, { -16927, 10, -4 }, { 26234, 10, -4 }, { -25587, 10, -4 }, { 33677, 10, -4 }, { -25587, 10, -4 }, { -33677, 10, -4 }, { -30587, 10, -4 }, { -20587, 10, -4 }, { 6483, 10, -4 }, { 6483, 10, -4 }, { -23016, 10, -4 }, { -23016, 10, -4 }, { 2933, 10, -4 }, { -3267, 10, -4 }, { -9467, 10, -4 }, { 8494, 10, -4 }, { 10763, 10, -4 }, { 2294, 10, -4 }, { -2897, 10, -4 }, { 23314, 10, -4 }, { 31113, 10, -4 }, { -11557, 10, -4 }, { -27708, 10, -4 }, { -31693, 10, -4 }, { 37818, 10, -4 }, { 38292, 10, -4 }, { 29537, 10, -4 }, { -39574, 10, -4 }, { -34231, 10, -4 }, { -16943, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 11, 11, 16, 23, 24, 25 }, aid2 { 12, 17, 23, 26, 12, 16, 17, 24, 25, 26 } } } } } }, 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 { 53, 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 "2021.05.07" }, 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 6 }, { 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 0000000000004801E000001E04100000000C44E1D806338D82C004488C02A8D2D8008308806528 190888918E4CC88E263AE4B5BB8719A8EEC61378E9E7987D1E4E80000000000000000000000000 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-(2-furylmethylcarbamoylamino)-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-furanylmethylamino)-oxomethyl]amino]-5,5-dimethyl-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-ylmethylcarbamoylamino)-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-ylmethylcarbamoylamino)-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-ylmethylcarbamoylamino)-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-furfurylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothien o[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/C18H22N2O5S/c1-4-23-16(21)14-12-8-18(2,3)25-10-13 (12)26-15(14)20-17(22)19-9-11-6-5-7-24-11/h5-7H,4,8-10H2,1-3H3,(H2,19,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YHXZRRQEHFNKRV-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 "378.12494298" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H22N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.4" }, { 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)NCC3=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)NCC3=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 { 118, 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 "378.12494298" } }, count { heavy-atom 26, 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 } } }