PC-Compounds ::= { { id { id cid 2204942 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 18, 20, 19, 21, 19, 23, 26, 22, 18, 20, 37, 9, 20, 38, 22, 42, 11, 12, 16, 27, 13, 28, 29, 15, 30, 31, 14, 32, 33, 15, 17, 34, 35, 36, 18, 19, 39, 40, 41, 23, 24, 25, 43, 26, 44, 45 }, order { single, single, double, single, single, double, single, single, double, 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, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 11, top 16, bottom 12, below 27, 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 }, conformers { { x { { 55443, 10, -4 }, { 71279, 10, -4 }, { 51871, 10, -4 }, { 68335, 10, -4 }, { 116224, 10, -4 }, { 106279, 10, -4 }, { 71279, 10, -4 }, { 86279, 10, -4 }, { 91279, 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 }, { 54978, 10, -4 }, { 101279, 10, -4 }, { 106279, 10, -4 }, { 102212, 10, -4 }, { 109643, 10, -4 }, { 118303, 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 }, { 89379, 10, -4 }, { 60871, 10, -4 }, { 56904, 10, -4 }, { 49084, 10, -4 }, { 88179, 10, -4 }, { 96147, 10, -4 }, { 108995, 10, -4 }, { 123967, 10, -4 } }, y { { -4394, 10, -4 }, { -13667, 10, -4 }, { 28649, 10, -4 }, { 23268, 10, -4 }, { -23373, 10, -4 }, { -5007, 10, -4 }, { 3653, 10, -4 }, { -5007, 10, -4 }, { -13667, 10, -4 }, { -1347, 10, -4 }, { 8653, 10, -4 }, { -6347, 10, -4 }, { 13653, 10, -4 }, { 8653, 10, -4 }, { -1347, 10, -4 }, { -6347, 10, -4 }, { 11701, 10, -4 }, { 3653, 10, -4 }, { 21206, 10, -4 }, { -5007, 10, -4 }, { 38154, 10, -4 }, { -13667, 10, -4 }, { -22327, 10, -4 }, { -31463, 10, -4 }, { -38154, 10, -4 }, { -33154, 10, -4 }, { -7547, 10, -4 }, { 1448, 10, -3 }, { 7577, 10, -4 }, { -11096, 10, -4 }, { -11096, 10, -4 }, { 18403, 10, -4 }, { 18403, 10, -4 }, { -977, 10, -4 }, { -9447, 10, -4 }, { -11716, 10, -4 }, { 9023, 10, -4 }, { 362, 10, -4 }, { 36228, 10, -4 }, { 44047, 10, -4 }, { 4008, 10, -3 }, { -19036, 10, -4 }, { -32752, 10, -4 }, { -4432, 10, -3 }, { -35676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 10, 14, 14, 17, 23, 24, 25 }, aid2 { 15, 18, 23, 26, 16, 15, 17, 18, 24, 25, 26 } } } } } }, 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 { 562, 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 6 }, { 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 3 }, { 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 4 }, { 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 '00000371E07B38006000000000000000000000000001224000003000 0000000000004801E000001E04180000000D04A1D802338D82E204488C02A9D2D8028308806528 1B1EA811C64CC88E263AE4B59F8719A8F6C01368E9E798DFE08E80000000000000008000010000 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 (6R)-2-[(furan-2-carbonylamino)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydr obenzothiophene-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-furanyl(oxo)methyl]hydrazo]-sulfanylidenemeth yl]amino]-6-methyl-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 (6R)-2-[(furan-2-carbonylamino)carbamothioylamino]-6-methyl-4,5,6,7-te trahydro-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 (6R)-2-[(furan-2-carbonylamino)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydr o-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 (6R)-2-[(furan-2-ylcarbonylamino)carbamothioylamino]-6-methyl-4,5,6,7-tetrahy dro-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-furoylamino)thiocarbamoylamino]-6-methyl-4,5,6, 7-tetrahydrobenzothiophene-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/C17H19N3O4S2/c1-9-5-6-10-12(8-9)26-15(13(10)16(22 )23-2)18-17(25)20-19-14(21)11-4-3-7-24-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,21)(H2 ,18,20,25)/t9-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AANLSLAQVJXVPK-SECBINFHSA-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 "393.08169844" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H19N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NNC(=O)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NNC(=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 { 153, 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 "393.08169844" } }, count { heavy-atom 26, 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 } } }