PC-Compounds ::= { { id { id cid 40636747 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 22, 24, 8, 19, 25, 26, 25, 9, 24, 48, 22, 24, 52, 12, 17, 20, 10, 11, 28, 13, 29, 30, 14, 31, 32, 16, 33, 34, 15, 35, 36, 15, 37, 38, 39, 40, 18, 21, 23, 41, 42, 19, 43, 44, 45, 46, 47, 22, 25, 49, 50, 51, 27, 53, 54, 55, 56, 57 }, order { single, single, double, 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, 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 } }, stereo { tetrahedral { center 8, above 3, top 17, bottom 12, below 20, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 61783, 10, -4 }, { 77619, 10, -4 }, { 35, 10, -1 }, { 58211, 10, -4 }, { 74674, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 35, 10, -1 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 4366, 10, -3 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 5232, 10, -3 }, { 25, 10, -1 }, { 5232, 10, -3 }, { 4366, 10, -3 }, { 3, 10, 0 }, { 61783, 10, -4 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 82619, 10, -4 }, { 64889, 10, -4 }, { 61318, 10, -4 }, { 54639, 10, -4 }, { 91419, 10, -4 }, { 87869, 10, -4 }, { 87869, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 47646, 10, -4 }, { 39675, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 117368, 10, -4 }, { 117368, 10, -4 }, { 106542, 10, -4 }, { 113445, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 39675, 10, -4 }, { 47646, 10, -4 }, { 35369, 10, -4 }, { 269, 10, -2 }, { 24631, 10, -4 }, { 95719, 10, -4 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 }, { 80719, 10, -4 }, { 66787, 10, -4 }, { 65143, 10, -4 }, { 59254, 10, -4 }, { 50498, 10, -4 }, { 50024, 10, -4 } }, y { { -11699, 10, -4 }, { -20972, 10, -4 }, { -8651, 10, -4 }, { 21344, 10, -4 }, { 15963, 10, -4 }, { -12312, 10, -4 }, { -3651, 10, -4 }, { 1349, 10, -4 }, { -20972, 10, -4 }, { -29632, 10, -4 }, { -20972, 10, -4 }, { 6349, 10, -4 }, { -38292, 10, -4 }, { -29632, 10, -4 }, { -38292, 10, -4 }, { 1349, 10, -4 }, { 1349, 10, -4 }, { -8651, 10, -4 }, { -13651, 10, -4 }, { 10009, 10, -4 }, { 4396, 10, -4 }, { -3651, 10, -4 }, { -7312, 10, -4 }, { -12312, 10, -4 }, { 13901, 10, -4 }, { 30849, 10, -4 }, { 38292, 10, -4 }, { -20972, 10, -4 }, { -25647, 10, -4 }, { -33617, 10, -4 }, { -18851, 10, -4 }, { -14866, 10, -4 }, { 11098, 10, -4 }, { 11098, 10, -4 }, { -40413, 10, -4 }, { -44398, 10, -4 }, { -33617, 10, -4 }, { -25647, 10, -4 }, { -44398, 10, -4 }, { -40413, 10, -4 }, { 7454, 10, -4 }, { 3469, 10, -4 }, { -18401, 10, -4 }, { -18401, 10, -4 }, { 13109, 10, -4 }, { 15378, 10, -4 }, { 6909, 10, -4 }, { -6942, 10, -4 }, { -4212, 10, -4 }, { -12681, 10, -4 }, { -10412, 10, -4 }, { 1718, 10, -4 }, { 27929, 10, -4 }, { 35728, 10, -4 }, { 42433, 10, -4 }, { 42907, 10, -4 }, { 34152, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 16, 16, 21 }, aid2 { 18, 22, 20, 18, 21, 22 } } } } } }, 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 { 541, 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 5 }, { 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 '00000371E07B30006000000000000000000000000001200000003440 00000000000048018000001E04100000000C6CE1D806038982C004088C0200D048008300806508 19008891084CC888263AE0B4998611886ED00368E96798FC7ECE80000000000000000000000000 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 (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-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 "(5S)-2-[[(cyclohexylamino)-sulfanylidenemethyl]amino]-5-et hyl-5-methyl-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 (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothie no[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 (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-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 (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-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 "(5S)-2-(cyclohexylthiocarbamoylamino)-5-ethyl-5-methyl-4,7 -dihydrothieno[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/C20H30N2O3S2/c1-4-20(3)11-14-15(12-25-20)27-17(16 (14)18(23)24-5-2)22-19(26)21-13-9-7-6-8-10-13/h13H,4-12H2,1-3H3,(H2,21,22,26)/ t20-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YKWRLARJBIHBJG-FQEVSTJZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.16978517" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H30N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1(CC2=C(CO1)SC(=C2C(=O)OCC)NC(=S)NC3CCCCC3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[C@]1(CC2=C(CO1)SC(=C2C(=O)OCC)NC(=S)NC3CCCCC3)C" }, { 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 { 12, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.16978517" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }