PC-Compounds ::= { { id { id cid 19654104 }, 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 }, element { s, s, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 14, 15, 18, 20, 27, 20, 10, 11, 14, 14, 15, 43, 9, 10, 12, 29, 9, 11, 13, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 16, 17, 20, 18, 19, 21, 22, 23, 44, 45, 46, 24, 47, 25, 48, 26, 49, 26, 50, 51, 28, 52, 53, 54, 55, 56 }, order { 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, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 9, top 10, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 8, above 9, top 11, bottom 13, below 30, parity any, 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 }, conformers { { x { { 6859, 10, -3 }, { 5936, 10, -3 }, { 3159, 10, -3 }, { 26237, 10, -4 }, { 5993, 10, -3 }, { 5127, 10, -3 }, { 5127, 10, -3 }, { 6859, 10, -3 }, { 5993, 10, -3 }, { 5127, 10, -3 }, { 6859, 10, -3 }, { 42609, 10, -4 }, { 7725, 10, -3 }, { 5993, 10, -3 }, { 5127, 10, -3 }, { 43179, 10, -4 }, { 4627, 10, -3 }, { 5627, 10, -3 }, { 40392, 10, -4 }, { 33669, 10, -4 }, { 62147, 10, -4 }, { 44459, 10, -4 }, { 30446, 10, -4 }, { 38581, 10, -4 }, { 24569, 10, -4 }, { 28636, 10, -4 }, { 22079, 10, -4 }, { 2, 10, 0 }, { 5127, 10, -3 }, { 73959, 10, -4 }, { 63915, 10, -4 }, { 55944, 10, -4 }, { 45164, 10, -4 }, { 49149, 10, -4 }, { 70711, 10, -4 }, { 74696, 10, -4 }, { 45709, 10, -4 }, { 3724, 10, -3 }, { 39509, 10, -4 }, { 8035, 10, -3 }, { 8262, 10, -3 }, { 7415, 10, -3 }, { 459, 10, -2 }, { 57132, 10, -4 }, { 65792, 10, -4 }, { 67163, 10, -4 }, { 50625, 10, -4 }, { 27925, 10, -4 }, { 41103, 10, -4 }, { 18403, 10, -4 }, { 24992, 10, -4 }, { 15883, 10, -4 }, { 21216, 10, -4 }, { 26064, 10, -4 }, { 18711, 10, -4 }, { 13936, 10, -4 } }, y { { 7852, 10, -4 }, { -8026, 10, -4 }, { 4846, 10, -4 }, { -11627, 10, -4 }, { 22852, 10, -4 }, { 7852, 10, -4 }, { 37852, 10, -4 }, { 37852, 10, -4 }, { 42852, 10, -4 }, { 27852, 10, -4 }, { 27852, 10, -4 }, { 42852, 10, -4 }, { 42852, 10, -4 }, { 12852, 10, -4 }, { -2148, 10, -4 }, { -8026, 10, -4 }, { -17536, 10, -4 }, { -17536, 10, -4 }, { -25626, 10, -4 }, { -4936, 10, -4 }, { -25626, 10, -4 }, { -34762, 10, -4 }, { -24581, 10, -4 }, { -42852, 10, -4 }, { -32671, 10, -4 }, { -41807, 10, -4 }, { 7936, 10, -4 }, { 17718, 10, -4 }, { 44052, 10, -4 }, { 34752, 10, -4 }, { 47602, 10, -4 }, { 47602, 10, -4 }, { 28929, 10, -4 }, { 22026, 10, -4 }, { 22026, 10, -4 }, { 28929, 10, -4 }, { 48222, 10, -4 }, { 45952, 10, -4 }, { 37483, 10, -4 }, { 37483, 10, -4 }, { 45952, 10, -4 }, { 48222, 10, -4 }, { 10952, 10, -4 }, { -29271, 10, -4 }, { -30642, 10, -4 }, { -21982, 10, -4 }, { -3541, 10, -3 }, { -18917, 10, -4 }, { -48516, 10, -4 }, { -32023, 10, -4 }, { -46823, 10, -4 }, { 772, 10, -3 }, { 1796, 10, -4 }, { 19007, 10, -4 }, { 23782, 10, -4 }, { 16428, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 8, 15, 16, 17, 19, 19, 22, 23, 24, 25 }, aid2 { 15, 18, 12, 13, 16, 17, 18, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 543, 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 4 }, { 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 '00000371E07B30006000000000000000000000000001200000003C40 0000000000000001C000001E04100000000D00E1D806338983C004088C0220D248008300806508 19088811084CC888263AE0B5998631886EC003E8E96798C8E08E80000000000000000000000000 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-[(3,5-dimethylpiperidine-1-carbothioyl)amino]-5-methyl-4-phenyl-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-[[(3,5-dimethyl-1-piperidinyl)-sulfanylidenemethyl]amino ]-5-methyl-4-phenyl-3-thiophenecarboxylic 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-[(3,5-dimethylpiperidine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-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-[(3,5-dimethylpiperidine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-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-[(3,5-dimethylpiperidin-1-yl)carbothioylamino]-5-methyl-4-phenyl-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-[(3,5-dimethylpiperidine-1-carbothioyl)amino]-5-methyl-4 -phenyl-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/C22H28N2O2S2/c1-5-26-21(25)19-18(17-9-7-6-8-10-17 )16(4)28-20(19)23-22(27)24-12-14(2)11-15(3)13-24/h6-10,14-15H,5,11-13H2,1-4H3, (H,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SIEJIEFWOPKLHR-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 { 62, 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 "416.15922049" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H28N2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.6" }, { 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(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CC(CC(C3)C)C" }, { 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(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CC(CC(C3)C)C" }, { 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 { 102, 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 "416.15922049" } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }