PC-Compounds ::= { { id { id cid 22200188 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 24, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 19, 22, 23, 24, 25, 30, 26, 29, 25, 10, 11, 20, 14, 15, 24, 22, 23, 49, 14, 31, 32, 15, 33, 34, 13, 16, 39, 40, 19, 21, 35, 36, 37, 38, 17, 41, 42, 18, 43, 44, 19, 45, 46, 23, 47, 48, 22, 25, 26, 27, 28, 50, 29, 51, 52, 53, 54, 55 }, order { single, single, double, 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, double, 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, 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 { { 46783, 10, -4 }, { 62619, 10, -4 }, { 92619, 10, -4 }, { 43211, 10, -4 }, { 113497, 10, -4 }, { 59674, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 97619, 10, -4 }, { 49889, 10, -4 }, { 107619, 10, -4 }, { 113497, 10, -4 }, { 123007, 10, -4 }, { 123007, 10, -4 }, { 46318, 10, -4 }, { 72869, 10, -4 }, { 72869, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 102368, 10, -4 }, { 102368, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 65719, 10, -4 }, { 111581, 10, -4 }, { 128023, 10, -4 }, { 128023, 10, -4 }, { 52211, 10, -4 }, { 48244, 10, -4 }, { 40424, 10, -4 } }, y { { 683, 10, -4 }, { -859, 10, -3 }, { -43231, 10, -4 }, { 33726, 10, -4 }, { -42661, 10, -4 }, { 28345, 10, -4 }, { -859, 10, -3 }, { -25911, 10, -4 }, { 873, 10, -3 }, { -1725, 10, -3 }, { -859, 10, -3 }, { 1873, 10, -3 }, { 1373, 10, -3 }, { -25911, 10, -4 }, { -1725, 10, -3 }, { 1373, 10, -3 }, { 373, 10, -3 }, { -127, 10, -3 }, { 373, 10, -3 }, { 7, 10, -3 }, { 16778, 10, -4 }, { 873, 10, -3 }, { 7, 10, -3 }, { -34571, 10, -4 }, { 26283, 10, -4 }, { -34571, 10, -4 }, { -26481, 10, -4 }, { -29571, 10, -4 }, { -39571, 10, -4 }, { 43231, 10, -4 }, { -13265, 10, -4 }, { -21236, 10, -4 }, { -647, 10, -3 }, { -2484, 10, -4 }, { -28031, 10, -4 }, { -32016, 10, -4 }, { -21236, 10, -4 }, { -13265, 10, -4 }, { 2348, 10, -3 }, { 2348, 10, -3 }, { 19556, 10, -4 }, { 12654, 10, -4 }, { 4807, 10, -4 }, { -2096, 10, -4 }, { -6019, 10, -4 }, { -6019, 10, -4 }, { 2191, 10, -4 }, { 6176, 10, -4 }, { 141, 10, -2 }, { -20584, 10, -4 }, { -25927, 10, -4 }, { -43215, 10, -4 }, { 41305, 10, -4 }, { 49124, 10, -4 }, { 45157, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 13, 13, 21, 26, 27, 28 }, aid2 { 19, 22, 26, 29, 19, 21, 22, 27, 28, 29 } } } } } }, 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 { 655, 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 7 }, { 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 1 }, { 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 '00000371E07B38004000000000000000000000000001224000003C40 0000000000004801E000001E04100000000C04E1D806328D83C004488C02A9D2D8028308806528 19088811CE4CC80E663AE4B5BF9719A8E6D611F8E9C798DFE28E80000000000000000000000000 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 "methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydroben zothiophene-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-[[2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-1-oxoethyl] amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-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 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]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 "methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]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 "methyl 2-[2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethanoylamino]-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-[[2-[4-(2-furoyl)piperazino]acetyl]amino]-4,5,6,7-tetrah ydrobenzothiophene-3-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/C21H25N3O5S/c1-28-21(27)18-14-5-2-3-7-16(14)30-19 (18)22-17(25)13-23-8-10-24(11-9-23)20(26)15-6-4-12-29-15/h4,6,12H,2-3,5,7-11,1 3H2,1H3,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RREQXJYLRYGKET-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 31, 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 "431.15149208" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "431.5" }, { 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)C1=C(SC2=C1CCCC2)NC(=O)CN3CCN(CC3)C(=O)C4=CC=CO4" }, { 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)C1=C(SC2=C1CCCC2)NC(=O)CN3CCN(CC3)C(=O)C4=CC=CO4" }, { 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 "431.15149208" } }, count { heavy-atom 30, 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 } } }