PC-Compounds ::= { { id { id cid 47047585 }, 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 }, element { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 12, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 13, 14, 9, 19, 10, 10, 14, 28, 11, 14, 7, 8, 20, 21, 9, 22, 23, 10, 24, 25, 15, 12, 13, 16, 26, 27, 17, 18, 29, 30, 31, 32, 33, 34, 35, 19, 36, 37 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 4468, 10, -3 }, { 91674, 10, -4 }, { 51928, 10, -4 }, { 57281, 10, -4 }, { 3968, 10, -3 }, { 70949, 10, -4 }, { 8046, 10, -3 }, { 6887, 10, -3 }, { 82539, 10, -4 }, { 5936, 10, -3 }, { 3159, 10, -3 }, { 22079, 10, -4 }, { 3468, 10, -3 }, { 4777, 10, -3 }, { 75848, 10, -4 }, { 2, 10, 0 }, { 28802, 10, -4 }, { 80848, 10, -4 }, { 90629, 10, -4 }, { 64753, 10, -4 }, { 70086, 10, -4 }, { 86656, 10, -4 }, { 81323, 10, -4 }, { 75066, 10, -4 }, { 69733, 10, -4 }, { 21216, 10, -4 }, { 15883, 10, -4 }, { 61888, 10, -4 }, { 69682, 10, -4 }, { 13936, 10, -4 }, { 18711, 10, -4 }, { 26064, 10, -4 }, { 33818, 10, -4 }, { 25158, 10, -4 }, { 23786, 10, -4 }, { 78326, 10, -4 }, { 95237, 10, -4 } }, y { { 28064, 10, -4 }, { -24129, 10, -4 }, { -101, 10, -3 }, { 15463, 10, -4 }, { 12675, 10, -4 }, { -719, 10, -3 }, { -1028, 10, -3 }, { 2591, 10, -4 }, { -20062, 10, -4 }, { 5681, 10, -4 }, { 18553, 10, -4 }, { 15463, 10, -4 }, { 28064, 10, -4 }, { 18553, 10, -4 }, { -27493, 10, -4 }, { 5681, 10, -4 }, { 36154, 10, -4 }, { -36154, 10, -4 }, { -34075, 10, -4 }, { -7407, 10, -4 }, { -1333, 10, -3 }, { -10064, 10, -4 }, { -4141, 10, -4 }, { 2808, 10, -4 }, { 8731, 10, -4 }, { 21602, 10, -4 }, { 15679, 10, -4 }, { 19611, 10, -4 }, { -26845, 10, -4 }, { 697, 10, -3 }, { -383, 10, -4 }, { 4392, 10, -4 }, { 39798, 10, -4 }, { 4117, 10, -3 }, { 32509, 10, -4 }, { -41818, 10, -4 }, { -38223, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 5, 9, 11, 15, 18 }, aid2 { 13, 14, 9, 19, 11, 14, 15, 13, 18, 19 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 301, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07320006000000000000000000000000001624000000000 0000000000000001E000001E0410000000080885D600B39192C81008AC012572740003F0A96108 3949981D304088882032E099108400002891026888271888808000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-ethyl-5-methyl-thiazol-2-yl)-4-(2-thienyl)butanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-ethyl-5-methyl-2-thiazolyl)-4-thiophen-2-ylbutanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-thiophen-2- ylbutanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-thiophen-2-ylbutan amide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-thiophen-2-yl-buta namide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-ethyl-5-methyl-thiazol-2-yl)-4-(2-thienyl)butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H18N2OS2/c1-3-12-10(2)19-14(15-12)16-13(17)8-4 -6-11-7-5-9-18-11/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BEWPOWVVUYOQCT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 37, 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 "294.08605555" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H18N2OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "294.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=C(SC(=N1)NC(=O)CCCC2=CC=CS2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=C(SC(=N1)NC(=O)CCCC2=CC=CS2)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 985, 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 "294.08605555" } }, count { heavy-atom 19, 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 } } }