PC-Compounds ::= { { id { id cid 51900026 }, 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, 15, 15, 15, 17, 17, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 16, 18, 19, 23, 19, 21, 25, 20, 25, 29, 32, 28, 18, 20, 41, 24, 28, 52, 12, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 17, 16, 39, 40, 18, 19, 21, 22, 42, 43, 44, 45, 27, 46, 47, 25, 26, 48, 49, 50, 51, 53, 54, 55, 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, 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, double, single, single, double, single, single } }, stereo { tetrahedral { center 21, above 4, top 22, bottom 20, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 10, top 25, bottom 26, below 48, 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, 56, 57, 58 }, conformers { { x { { 46783, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 128497, 10, -4 }, { 107619, 10, -4 }, { 62619, 10, -4 }, { 107619, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 46318, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 39639, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 128497, 10, -4 }, { 138007, 10, -4 }, { 138007, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 74519, 10, -4 }, { 87988, 10, -4 }, { 85719, 10, -4 }, { 77249, 10, -4 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 100719, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 }, { 110719, 10, -4 }, { 44254, 10, -4 }, { 35498, 10, -4 }, { 35024, 10, -4 }, { 126581, 10, -4 }, { 143023, 10, -4 }, { 143023, 10, -4 } }, y { { -7369, 10, -4 }, { 25674, 10, -4 }, { 20294, 10, -4 }, { -16642, 10, -4 }, { -16642, 10, -4 }, { -7982, 10, -4 }, { -25872, 10, -4 }, { -42622, 10, -4 }, { 679, 10, -4 }, { -25302, 10, -4 }, { 5679, 10, -4 }, { 10679, 10, -4 }, { -4321, 10, -4 }, { 5679, 10, -4 }, { -9321, 10, -4 }, { -4321, 10, -4 }, { 8726, 10, -4 }, { 679, 10, -4 }, { 18231, 10, -4 }, { -7982, 10, -4 }, { -7982, 10, -4 }, { 679, 10, -4 }, { 3518, 10, -3 }, { -25302, 10, -4 }, { -16642, 10, -4 }, { -33962, 10, -4 }, { 42622, 10, -4 }, { -33962, 10, -4 }, { -33962, 10, -4 }, { -42052, 10, -4 }, { -38962, 10, -4 }, { -28962, 10, -4 }, { 11505, 10, -4 }, { 4602, 10, -4 }, { 15428, 10, -4 }, { 15428, 10, -4 }, { -3245, 10, -4 }, { -10147, 10, -4 }, { -14071, 10, -4 }, { -14071, 10, -4 }, { 6048, 10, -4 }, { -13351, 10, -4 }, { -2421, 10, -4 }, { 6048, 10, -4 }, { 3779, 10, -4 }, { 32259, 10, -4 }, { 40059, 10, -4 }, { -19933, 10, -4 }, { -30862, 10, -4 }, { -39332, 10, -4 }, { -37062, 10, -4 }, { -19933, 10, -4 }, { 46763, 10, -4 }, { 47237, 10, -4 }, { 38482, 10, -4 }, { -47949, 10, -4 }, { -42606, 10, -4 }, { -25318, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 14, 14, 17, 21, 24, 29, 30, 31 }, aid2 { 16, 18, 29, 32, 16, 17, 18, 4, 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 0000000000004801E000001E04100000000C3CE1D806328D82C004488C02A9D2D8028308806528 19088891CE4CC80E263AE4B5BF8719A8E6D611F8E9C798DFE28E80000000000000000000000000 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 2-[[(2S)-2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxypropanoyl]amino]-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 "2-[[(2S)-2-[(2R)-2-[[2-furanyl(oxo)methyl]amino]-1-oxoprop oxy]-1-oxopropyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-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-[[(2S)-2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxypropanoy l]amino]-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 2-[[(2S)-2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxypropanoyl]amino]-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 2-[[(2S)-2-[(2R)-2-(furan-2-ylcarbonylamino)propanoyl]oxypropanoyl]amino]-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 "2-[[(2S)-2-[(2R)-2-(2-furoylamino)propanoyl]oxypropanoyl]a mino]-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)17-14-8-5-6-10-16(14)32 -20(17)24-18(25)13(3)31-21(27)12(2)23-19(26)15-9-7-11-30-15/h7,9,11-13H,4-6,8, 10H2,1-3H3,(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 "MILRULWPYOUMSF-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 { 42, 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=C1CCCC2)NC(=O)C(C)OC(=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=C1CCCC2)NC(=O)[C@H](C)OC(=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 } } }