PC-Compounds ::= { { id { id cid 60158113 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27 }, aid2 { 24, 25, 15, 26, 12, 15, 20, 11, 12, 19, 20, 21, 22, 9, 10, 11, 15, 12, 14, 28, 13, 29, 30, 17, 16, 31, 32, 20, 33, 34, 18, 35, 36, 18, 37, 38, 39, 23, 40, 41, 24, 42, 43, 25, 44, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, double, double, double, 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, single, single, 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 9, top 11, bottom 10, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 14, below 28, parity clockwise, 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 }, conformers { { x { { 7334, 10, -3 }, { 33146, 10, -4 }, { 67204, 10, -4 }, { 46788, 10, -4 }, { 70877, 10, -4 }, { 51408, 10, -4 }, { 67221, 10, -4 }, { 41881, 10, -4 }, { 51328, 10, -4 }, { 34032, 10, -4 }, { 41931, 10, -4 }, { 57204, 10, -4 }, { 24294, 10, -4 }, { 54387, 10, -4 }, { 41831, 10, -4 }, { 2, 10, 0 }, { 34144, 10, -4 }, { 24384, 10, -4 }, { 54562, 10, -4 }, { 64162, 10, -4 }, { 60506, 10, -4 }, { 76996, 10, -4 }, { 64358, 10, -4 }, { 63565, 10, -4 }, { 80055, 10, -4 }, { 33096, 10, -4 }, { 67512, 10, -4 }, { 46932, 10, -4 }, { 3886, 10, -3 }, { 31314, 10, -4 }, { 24263, 10, -4 }, { 18242, 10, -4 }, { 54151, 10, -4 }, { 48245, 10, -4 }, { 15133, 10, -4 }, { 15172, 10, -4 }, { 35554, 10, -4 }, { 18346, 10, -4 }, { 24415, 10, -4 }, { 48429, 10, -4 }, { 54388, 10, -4 }, { 55022, 10, -4 }, { 56704, 10, -4 }, { 77232, 10, -4 }, { 83138, 10, -4 }, { 68475, 10, -4 }, { 63328, 10, -4 }, { 57422, 10, -4 }, { 85539, 10, -4 }, { 83856, 10, -4 }, { 39296, 10, -4 }, { 33066, 10, -4 }, { 26896, 10, -4 }, { 63394, 10, -4 }, { 73585, 10, -4 } }, y { { 3864, 10, -3 }, { 10309, 10, -4 }, { -9521, 10, -4 }, { 14037, 10, -4 }, { 2669, 10, -4 }, { -17648, 10, -4 }, { 19599, 10, -4 }, { -4648, 10, -4 }, { -1553, 10, -4 }, { 1548, 10, -4 }, { -14648, 10, -4 }, { -9571, 10, -4 }, { -726, 10, -4 }, { 7967, 10, -4 }, { 5352, 10, -4 }, { -9757, 10, -4 }, { -20921, 10, -4 }, { -18745, 10, -4 }, { -27137, 10, -4 }, { 10078, 10, -4 }, { 27009, 10, -4 }, { 2171, 10, -3 }, { -2915, 10, -3 }, { 36529, 10, -4 }, { 3123, 10, -3 }, { 20309, 10, -4 }, { -3864, 10, -3 }, { 2819, 10, -4 }, { 5438, 10, -4 }, { 7121, 10, -4 }, { 5474, 10, -4 }, { 624, 10, -4 }, { 14163, 10, -4 }, { 881, 10, -3 }, { -5915, 10, -4 }, { -13646, 10, -4 }, { -26959, 10, -4 }, { -20154, 10, -4 }, { -24945, 10, -4 }, { -28041, 10, -4 }, { -33335, 10, -4 }, { 29902, 10, -4 }, { 2211, 10, -3 }, { 15514, 10, -4 }, { 20867, 10, -4 }, { -24515, 10, -4 }, { 42725, 10, -4 }, { 37372, 10, -4 }, { 28338, 10, -4 }, { 36129, 10, -4 }, { 2034, 10, -3 }, { 26509, 10, -4 }, { 20278, 10, -4 }, { -43275, 10, -4 }, { -39888, 10, -4 } }, style { annotation { wedge-down, wedge-down }, aid1 { 8, 9 }, aid2 { 15, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 656, 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 0 }, { 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 '00000371E07B38004000000000000000000000000001600000002C00 00000400000000800000001E04000000000F08C5C006820803000408880025D258008000002002 1008080108000800001A00810004000006C600A80003BFDFE28F80000000000000000000000000 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 "methyl (3S,3aR)-1-allyl-2-oxo-3-(2-oxo-2-thiomorpholino-ethyl)-4,5,6,7-tetrahydro-3H -cyclohepta[b]pyrrole-3a-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 "(3S,3aR)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-1-prop- 2-enyl-4,5,6,7-tetrahydro-3H-cyclohepta[b]pyrrole-3a-carboxylic acid methyl 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 "methyl (3S,3aR)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-1-pro p-2-enyl-4,5,6,7-tetrahydro-3H-cyclohepta[b]pyrrole-3a-carboxyla te" }, { 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 "methyl (3S,3aR)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-1-prop-2-enyl-4,5,6,7-tetr ahydro-3H-cyclohepta[b]pyrrole-3a-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 "methyl (3S,3aR)-2-oxidanylidene-3-(2-oxidanylidene-2-thiomorpholin-4-yl-ethyl)-1-pro p-2-enyl-4,5,6,7-tetrahydro-3H-cyclohepta[b]pyrrole-3a-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 "(3S,3aR)-1-allyl-2-keto-3-(2-keto-2-thiomorpholino-ethyl)- 4,5,6,7-tetrahydro-3H-cyclohepta[b]pyrrole-3a-carboxylic acid methyl 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/C20H28N2O4S/c1-3-9-22-16-7-5-4-6-8-20(16,19(25)26 -2)15(18(22)24)14-17(23)21-10-12-27-13-11-21/h3,7,15H,1,4-6,8-14H2,2H3/t15-,20 -/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YNXKXWXNLSKNND-FOIQADDNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 15, 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 "392.17697855" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H28N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C12CCCCC=C1N(C(=O)C2CC(=O)N3CCSCC3)CC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)[C@@]12CCCCC=C1N(C(=O)[C@H]2CC(=O)N3CCSCC3)CC=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 { 922, 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 "392.17697855" } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }