PC-Compounds ::= { { id { id cid 51900003 }, 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, 58 }, element { s, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 27, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 16, 19, 20, 23, 20, 22, 26, 21, 26, 29, 32, 28, 19, 21, 43, 25, 28, 55, 12, 13, 17, 33, 14, 34, 35, 16, 36, 37, 15, 38, 39, 16, 18, 40, 41, 42, 19, 20, 22, 44, 45, 24, 46, 47, 49, 50, 51, 26, 27, 48, 52, 53, 54, 29, 30, 31, 56, 32, 57, 58 }, order { single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 12, top 17, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 10, top 27, bottom 26, below 48, 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, 58 }, conformers { { x { { 55443, 10, -4 }, { 51871, 10, -4 }, { 68335, 10, -4 }, { 91279, 10, -4 }, { 71279, 10, -4 }, { 106279, 10, -4 }, { 137157, 10, -4 }, { 116279, 10, -4 }, { 71279, 10, -4 }, { 116279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 5855, 10, -3 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 54978, 10, -4 }, { 48299, 10, -4 }, { 106279, 10, -4 }, { 101279, 10, -4 }, { 101279, 10, -4 }, { 121279, 10, -4 }, { 131279, 10, -4 }, { 137157, 10, -4 }, { 146667, 10, -4 }, { 146667, 10, -4 }, { 2866, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 74379, 10, -4 }, { 92105, 10, -4 }, { 85202, 10, -4 }, { 60447, 10, -4 }, { 58803, 10, -4 }, { 109379, 10, -4 }, { 52914, 10, -4 }, { 44159, 10, -4 }, { 43685, 10, -4 }, { 9591, 10, -3 }, { 98179, 10, -4 }, { 106648, 10, -4 }, { 119379, 10, -4 }, { 135241, 10, -4 }, { 151683, 10, -4 }, { 151683, 10, -4 } }, y { { -7369, 10, -4 }, { 25674, 10, -4 }, { 20294, 10, -4 }, { -16642, 10, -4 }, { -16642, 10, -4 }, { -7982, 10, -4 }, { -42052, 10, -4 }, { -42622, 10, -4 }, { 679, 10, -4 }, { -25302, 10, -4 }, { -4321, 10, -4 }, { 5679, 10, -4 }, { -9321, 10, -4 }, { 10679, 10, -4 }, { 5679, 10, -4 }, { -4321, 10, -4 }, { -9321, 10, -4 }, { 8726, 10, -4 }, { 679, 10, -4 }, { 18231, 10, -4 }, { -7982, 10, -4 }, { -7982, 10, -4 }, { 3518, 10, -3 }, { 42622, 10, -4 }, { -25302, 10, -4 }, { -16642, 10, -4 }, { -33962, 10, -4 }, { -33962, 10, -4 }, { -33962, 10, -4 }, { -25872, 10, -4 }, { -28962, 10, -4 }, { -38962, 10, -4 }, { -10521, 10, -4 }, { 11505, 10, -4 }, { 4602, 10, -4 }, { -14071, 10, -4 }, { -14071, 10, -4 }, { 15428, 10, -4 }, { 15428, 10, -4 }, { -3952, 10, -4 }, { -12421, 10, -4 }, { -14691, 10, -4 }, { 6048, 10, -4 }, { -5861, 10, -4 }, { -1876, 10, -4 }, { 32259, 10, -4 }, { 40059, 10, -4 }, { -19933, 10, -4 }, { 46763, 10, -4 }, { 47237, 10, -4 }, { 38482, 10, -4 }, { -30862, 10, -4 }, { -39332, 10, -4 }, { -37062, 10, -4 }, { -19933, 10, -4 }, { -19976, 10, -4 }, { -25318, 10, -4 }, { -42606, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 11, 15, 15, 18, 25, 29, 30, 31 }, aid2 { 16, 19, 29, 32, 17, 16, 18, 19, 10, 30, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 718, 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 8 }, { 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 10 }, { 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 '00000371E07B38004000000000000000000000000001224000003000 0000000000004801E000001E04100000000D2CE1D806328D82C004488C02A9D2D8028308806528 19088891CE4CC80E263AE4B5BF8719A8E6D611F8E9C798DFE28E80000000000000008000010000 080000000000000000'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 (6R)-2-[[2-[(2S)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-6-methyl -4,5,6,7-tetrahydrobenzothiophene-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 "(6R)-2-[[2-[(2S)-2-[[2-furanyl(oxo)methyl]amino]-1-oxoprop oxy]-1-oxoethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxyl ic 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 (6R)-2-[[2-[(2S)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]a mino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-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 (6R)-2-[[2-[(2S)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-6-methyl -4,5,6,7-tetrahydro-1-benzothiophene-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 (6R)-2-[2-[(2S)-2-(furan-2-ylcarbonylamino)propanoyl]oxyethanoylamino]-6-meth yl-4,5,6,7-tetrahydro-1-benzothiophene-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 "(6R)-2-[[2-[(2S)-2-(2-furoylamino)propanoyl]oxyacetyl]amin o]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-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/C22H26N2O7S/c1-4-29-22(28)18-14-8-7-12(2)10-16(14 )32-20(18)24-17(25)11-31-21(27)13(3)23-19(26)15-6-5-9-30-15/h5-6,9,12-13H,4,7- 8,10-11H2,1-3H3,(H,23,26)(H,24,25)/t12-,13+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BPEXWABSKUAHNC-OLZOCXBDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "462.14607235" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H26N2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.5" }, { 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=C1CCC(C2)C)NC(=O)COC(=O)C(C)NC(=O)C3=CC=C O3" }, { 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[C@H](C2)C)NC(=O)COC(=O)[C@H](C)NC(=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 { 152, 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 "462.14607235" } }, count { heavy-atom 32, 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 } } }