PC-Compounds ::= { { id { id cid 18830714 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 21, 21, 23, 24, 24, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 20, 23, 8, 14, 15, 17, 22, 26, 27, 26, 20, 22, 44, 9, 10, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 13, 36, 37, 38, 39, 15, 40, 41, 16, 18, 42, 18, 22, 43, 20, 21, 26, 23, 24, 25, 45, 46, 47, 48, 49, 50, 28, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, 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, double, single, single, double, 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, 55 }, conformers { { x { { 60009, 10, -4 }, { 2866, 10, -3 }, { 45411, 10, -4 }, { 58144, 10, -4 }, { 35329, 10, -4 }, { 29977, 10, -4 }, { 44131, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2923, 10, -3 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 46919, 10, -4 }, { 50009, 10, -4 }, { 55009, 10, -4 }, { 48198, 10, -4 }, { 63099, 10, -4 }, { 55009, 10, -4 }, { 7261, 10, -3 }, { 37408, 10, -4 }, { 25818, 10, -4 }, { 23739, 10, -4 }, { 3403, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 23334, 10, -4 }, { 28676, 10, -4 }, { 37965, 10, -4 }, { 61209, 10, -4 }, { 55009, 10, -4 }, { 48809, 10, -4 }, { 74526, 10, -4 }, { 78506, 10, -4 }, { 70694, 10, -4 }, { 19622, 10, -4 }, { 24956, 10, -4 }, { 29804, 10, -4 }, { 2245, 10, -3 }, { 17675, 10, -4 } }, y { { 25225, 10, -4 }, { -30479, 10, -4 }, { -9601, 10, -4 }, { 6954, 10, -4 }, { 47607, 10, -4 }, { 31135, 10, -4 }, { 17135, 10, -4 }, { -40479, 10, -4 }, { -45479, 10, -4 }, { -45479, 10, -4 }, { -55479, 10, -4 }, { -55479, 10, -4 }, { -60479, 10, -4 }, { -25479, 10, -4 }, { -15479, 10, -4 }, { -9601, 10, -4 }, { -91, 10, -4 }, { -91, 10, -4 }, { 34736, 10, -4 }, { 25225, 10, -4 }, { 40614, 10, -4 }, { 8, 10, -1 }, { 34736, 10, -4 }, { 50614, 10, -4 }, { 37826, 10, -4 }, { 37826, 10, -4 }, { 50698, 10, -4 }, { 60479, 10, -4 }, { -37379, 10, -4 }, { -39653, 10, -4 }, { -46556, 10, -4 }, { -46556, 10, -4 }, { -39653, 10, -4 }, { -54402, 10, -4 }, { -61305, 10, -4 }, { -61305, 10, -4 }, { -54402, 10, -4 }, { -65228, 10, -4 }, { -65228, 10, -4 }, { -31305, 10, -4 }, { -24402, 10, -4 }, { -11517, 10, -4 }, { 4925, 10, -4 }, { 17783, 10, -4 }, { 50614, 10, -4 }, { 56814, 10, -4 }, { 50614, 10, -4 }, { 31929, 10, -4 }, { 39742, 10, -4 }, { 43722, 10, -4 }, { 50481, 10, -4 }, { 44558, 10, -4 }, { 61768, 10, -4 }, { 66544, 10, -4 }, { 5919, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 15, 16, 17, 19, 19, 21 }, aid2 { 20, 23, 15, 17, 16, 18, 18, 20, 21, 23 } } } } } }, 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 { 539, 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 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 8 }, { 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 '00000371E07A38004000000000000000000000000001224000003000 0000000000000001E000001E04100000000C14A1D802328D82C004488C02A1D258028308806528 19088811C64CC80F263AE4B5BF8719A8E6C411FAE9C7987F0E6E80000000000000000000000000 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 2-[[5-(cyclohexoxymethyl)furan-2-carbonyl]amino]-4,5-dimethyl-thiophene-3-car boxylate" }, { 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 "2-[[[5-(cyclohexyloxymethyl)-2-furanyl]-oxomethyl]amino]-4 ,5-dimethyl-3-thiophenecarboxylic 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 2-[[5-(cyclohexyloxymethyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-ca rboxylate" }, { 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 2-[[5-(cyclohexyloxymethyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-ca rboxylate" }, { 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 2-[[5-(cyclohexyloxymethyl)furan-2-yl]carbonylamino]-4,5-dimethyl-thiophene-3 -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 "2-[[5-(cyclohexoxymethyl)-2-furoyl]amino]-4,5-dimethyl-thi ophene-3-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/C21H27NO5S/c1-4-25-21(24)18-13(2)14(3)28-20(18)22 -19(23)17-11-10-16(27-17)12-26-15-8-6-5-7-9-15/h10-11,15H,4-9,12H2,1-3H3,(H,22 ,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LXMZWXLBSQCDLO-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 { 52, 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 "405.16099414" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H27NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.5" }, { 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)C1=C(SC(=C1C)C)NC(=O)C2=CC=C(O2)COC3CCCCC3" }, { 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)C1=C(SC(=C1C)C)NC(=O)C2=CC=C(O2)COC3CCCCC3" }, { 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 { 106, 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 "405.16099414" } }, 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 } } }