PC-Compounds ::= { { id { id cid 19686843 }, 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, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 24, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 16, 22, 23, 25, 28, 24, 25, 26, 30, 17, 18, 23, 19, 20, 24, 22, 23, 50, 11, 12, 32, 33, 16, 21, 13, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 19, 42, 43, 20, 44, 45, 46, 47, 48, 49, 22, 25, 26, 27, 29, 51, 31, 52, 53, 30, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, double, double, 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, single, single, single, single, single, single, double, single, single, double, single, single, single, 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, 56, 57, 58 }, conformers { { x { { 51408, 10, -4 }, { 6729, 10, -3 }, { 47672, 10, -4 }, { 117204, 10, -4 }, { 64162, 10, -4 }, { 12724, 10, -3 }, { 82247, 10, -4 }, { 102247, 10, -4 }, { 67204, 10, -4 }, { 34032, 10, -4 }, { 41881, 10, -4 }, { 24294, 10, -4 }, { 2, 10, 0 }, { 24384, 10, -4 }, { 34144, 10, -4 }, { 41931, 10, -4 }, { 8729, 10, -3 }, { 87204, 10, -4 }, { 9729, 10, -3 }, { 97204, 10, -4 }, { 51328, 10, -4 }, { 57204, 10, -4 }, { 72247, 10, -4 }, { 112247, 10, -4 }, { 54387, 10, -4 }, { 11729, 10, -3 }, { 113268, 10, -4 }, { 50731, 10, -4 }, { 120733, 10, -4 }, { 129368, 10, -4 }, { 44016, 10, -4 }, { 3886, 10, -3 }, { 31314, 10, -4 }, { 24263, 10, -4 }, { 18242, 10, -4 }, { 15133, 10, -4 }, { 15172, 10, -4 }, { 18346, 10, -4 }, { 24415, 10, -4 }, { 31482, 10, -4 }, { 3901, 10, -3 }, { 81475, 10, -4 }, { 88397, 10, -4 }, { 8825, 10, -3 }, { 81367, 10, -4 }, { 96244, 10, -4 }, { 103127, 10, -4 }, { 103019, 10, -4 }, { 96097, 10, -4 }, { 70277, 10, -4 }, { 10721, 10, -3 }, { 56215, 10, -4 }, { 54532, 10, -4 }, { 120116, 10, -4 }, { 135045, 10, -4 }, { 4861, 10, -3 }, { 39852, 10, -4 }, { 39422, 10, -4 } }, y { { -126, 10, -2 }, { -21794, 10, -4 }, { 20424, 10, -4 }, { -4225, 10, -4 }, { 15126, 10, -4 }, { -22541, 10, -4 }, { -13059, 10, -4 }, { -1296, 10, -3 }, { -4474, 10, -4 }, { 6596, 10, -4 }, { 4, 10, -2 }, { 4322, 10, -4 }, { -4709, 10, -4 }, { -13697, 10, -4 }, { -15874, 10, -4 }, { -96, 10, -2 }, { -21694, 10, -4 }, { -4374, 10, -4 }, { -21645, 10, -4 }, { -4324, 10, -4 }, { 3494, 10, -4 }, { -4524, 10, -4 }, { -13109, 10, -4 }, { -1291, 10, -3 }, { 13015, 10, -4 }, { -21545, 10, -4 }, { -307, 10, -2 }, { 29945, 10, -4 }, { -37355, 10, -4 }, { -32312, 10, -4 }, { 37355, 10, -4 }, { 10485, 10, -4 }, { 12168, 10, -4 }, { 10522, 10, -4 }, { 5671, 10, -4 }, { -868, 10, -4 }, { -8599, 10, -4 }, { -15107, 10, -4 }, { -19897, 10, -4 }, { -21473, 10, -4 }, { -19715, 10, -4 }, { -23844, 10, -4 }, { -27795, 10, -4 }, { 1737, 10, -4 }, { -2283, 10, -4 }, { -27756, 10, -4 }, { -23736, 10, -4 }, { -2175, 10, -4 }, { 1776, 10, -4 }, { 911, 10, -4 }, { -3202, 10, -3 }, { 27052, 10, -4 }, { 34843, 10, -4 }, { -43524, 10, -4 }, { -34805, 10, -4 }, { 41518, 10, -4 }, { 41949, 10, -4 }, { 33191, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 11, 11, 21, 26, 27, 29 }, aid2 { 16, 22, 26, 30, 16, 21, 22, 27, 29, 30 } } } } } }, 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 { 671, 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 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 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 '00000371E07B38006000000000000000000000000001224000002C00 0000060000000091E000001E04100000000C04E1D806338D83C004488C02A9D2D8028308806528 19088811CE4CC88E663AE4B5BF9719A8EEC613F8E9E798DFE28E80000000000000000000000000 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-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H -cyclohepta[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-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-sulfanylidene methyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[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-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4< I>H-cyclohepta[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-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H -cyclohepta[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-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbothioylamino]-5,6,7,8-tetrahydro -4H-cyclohepta[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-[[4-(2-furoyl)piperazine-1-carbothioyl]amino]-5,6,7,8-te trahydro-4H-cyclohepta[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/C22H27N3O4S2/c1-2-28-21(27)18-15-7-4-3-5-9-17(15) 31-19(18)23-22(30)25-12-10-24(11-13-25)20(26)16-8-6-14-29-16/h6,8,14H,2-5,7,9- 13H2,1H3,(H,23,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "POFPIVZVRYRQRX-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 { 46, 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 "461.14429870" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H27N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.6" }, { 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=C1CCCCC2)NC(=S)N3CCN(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 "CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)N3CCN(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 { 135, 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 "461.14429870" } }, count { heavy-atom 31, 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 } } }