PC-Compounds ::= { { id { id cid 3273008 }, 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 }, 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, 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 } }, 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, 14, 15, 15, 16, 16, 16, 18, 18, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 17, 19, 21, 20, 22, 20, 25, 28, 24, 19, 21, 41, 9, 21, 44, 24, 48, 11, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 16, 37, 38, 17, 18, 17, 39, 40, 19, 20, 23, 42, 43, 45, 46, 47, 25, 26, 27, 49, 28, 50, 51 }, 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, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 71932, 10, -4 }, { 57304, 10, -4 }, { 103826, 10, -4 }, { 92555, 10, -4 }, { 31138, 10, -4 }, { 51912, 10, -4 }, { 73306, 10, -4 }, { 59565, 10, -4 }, { 49651, 10, -4 }, { 96846, 10, -4 }, { 100673, 10, -4 }, { 87607, 10, -4 }, { 96846, 10, -4 }, { 78368, 10, -4 }, { 87607, 10, -4 }, { 74541, 10, -4 }, { 78368, 10, -4 }, { 86801, 10, -4 }, { 77133, 10, -4 }, { 94394, 10, -4 }, { 63392, 10, -4 }, { 111419, 10, -4 }, { 120851, 10, -4 }, { 45824, 10, -4 }, { 35909, 10, -4 }, { 29026, 10, -4 }, { 2, 10, 0 }, { 21305, 10, -4 }, { 102993, 10, -4 }, { 97655, 10, -4 }, { 105591, 10, -4 }, { 105591, 10, -4 }, { 91381, 10, -4 }, { 83833, 10, -4 }, { 97655, 10, -4 }, { 102993, 10, -4 }, { 77559, 10, -4 }, { 72221, 10, -4 }, { 69623, 10, -4 }, { 69623, 10, -4 }, { 77081, 10, -4 }, { 106628, 10, -4 }, { 114463, 10, -4 }, { 6334, 10, -3 }, { 122911, 10, -4 }, { 126699, 10, -4 }, { 118792, 10, -4 }, { 45876, 10, -4 }, { 30156, 10, -4 }, { 14551, 10, -4 }, { 16808, 10, -4 } }, y { { 9506, 10, -4 }, { -1576, 10, -4 }, { 161, 10, -4 }, { -1299, 10, -3 }, { -39386, 10, -4 }, { -37226, 10, -4 }, { -8204, 10, -4 }, { -18748, 10, -4 }, { -20054, 10, -4 }, { 35559, 10, -4 }, { 2632, 10, -3 }, { 39386, 10, -4 }, { 17082, 10, -4 }, { 35559, 10, -4 }, { 13255, 10, -4 }, { 2632, 10, -3 }, { 17082, 10, -4 }, { 3347, 10, -4 }, { 1034, 10, -4 }, { -3161, 10, -4 }, { -951, 10, -3 }, { -6347, 10, -4 }, { -3025, 10, -4 }, { -29292, 10, -4 }, { -30598, 10, -4 }, { -23344, 10, -4 }, { -27649, 10, -4 }, { -37564, 10, -4 }, { 36368, 10, -4 }, { 41706, 10, -4 }, { 22546, 10, -4 }, { 30095, 10, -4 }, { 44305, 10, -4 }, { 44305, 10, -4 }, { 10935, 10, -4 }, { 16272, 10, -4 }, { 41706, 10, -4 }, { 36368, 10, -4 }, { 30095, 10, -4 }, { 22546, 10, -4 }, { -13123, 10, -4 }, { -10282, 10, -4 }, { -11748, 10, -4 }, { -23667, 10, -4 }, { -8873, 10, -4 }, { -966, 10, -4 }, { 2823, 10, -4 }, { -15135, 10, -4 }, { -17248, 10, -4 }, { -24691, 10, -4 }, { -41831, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 15, 15, 18, 25, 26, 27 }, aid2 { 17, 19, 25, 28, 17, 18, 19, 26, 27, 28 } } } } } }, 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 { 577, 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 5 }, { 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 '00000371E07B38006000000000000000000000000001224000000000 0000000018000001E000001E04180000000C04A1D802338D82E204488C02A9D2D8028308806528 1B1EA811C64CC88E263AE4B59F8719A8F6C01368E9E798DFE08E80000000000000000000000000 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 "ethyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[ b]thiophene-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-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]am ino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-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-[(furan-2-carbonylamino)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[ b]thiophene-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-[(furan-2-carbonylamino)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[ b]thiophene-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-[(furan-2-ylcarbonylamino)carbamothioylamino]-4,5,6,7,8,9-hexahydrocyclooct a[b]thiophene-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-furoylamino)thiocarbamoylamino]-4,5,6,7,8,9-hexahydr ocycloocta[b]thiophene-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/C19H23N3O4S2/c1-2-25-18(24)15-12-8-5-3-4-6-10-14( 12)28-17(15)20-19(27)22-21-16(23)13-9-7-11-26-13/h7,9,11H,2-6,8,10H2,1H3,(H,21 ,23)(H2,20,22,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PWFBBOJYSDYZSI-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 { 52, 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 "421.11299857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H23N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.5" }, { 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=C1CCCCCC2)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 "CCOC(=O)C1=C(SC2=C1CCCCCC2)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 "421.11299857" } }, count { heavy-atom 28, 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 } } }