PC-Compounds ::= { { id { id cid 47047597 }, 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 }, element { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 8, 9, 14, 17, 12, 6, 9, 9, 12, 22, 7, 8, 11, 18, 19, 13, 12, 14, 20, 21, 23, 24, 25, 26, 27, 28, 15, 16, 29, 17, 30, 31 }, order { single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 4468, 10, -3 }, { 64258, 10, -4 }, { 51928, 10, -4 }, { 3968, 10, -3 }, { 57281, 10, -4 }, { 3159, 10, -3 }, { 22079, 10, -4 }, { 3468, 10, -3 }, { 4777, 10, -3 }, { 6887, 10, -3 }, { 2, 10, 0 }, { 5936, 10, -3 }, { 28802, 10, -4 }, { 70949, 10, -4 }, { 80085, 10, -4 }, { 7904, 10, -3 }, { 69258, 10, -4 }, { 21216, 10, -4 }, { 15883, 10, -4 }, { 75066, 10, -4 }, { 69733, 10, -4 }, { 61888, 10, -4 }, { 13936, 10, -4 }, { 18711, 10, -4 }, { 26064, 10, -4 }, { 33818, 10, -4 }, { 25158, 10, -4 }, { 23786, 10, -4 }, { 85454, 10, -4 }, { 83647, 10, -4 }, { 66736, 10, -4 } }, y { { 21628, 10, -4 }, { -21058, 10, -4 }, { -7446, 10, -4 }, { 6239, 10, -4 }, { 9027, 10, -4 }, { 12117, 10, -4 }, { 9027, 10, -4 }, { 21628, 10, -4 }, { 12117, 10, -4 }, { -3845, 10, -4 }, { -755, 10, -4 }, { -755, 10, -4 }, { 29718, 10, -4 }, { -13626, 10, -4 }, { -17694, 10, -4 }, { -27639, 10, -4 }, { -29718, 10, -4 }, { 15167, 10, -4 }, { 9243, 10, -4 }, { -3628, 10, -4 }, { 2295, 10, -4 }, { 13176, 10, -4 }, { 535, 10, -4 }, { -6819, 10, -4 }, { -2044, 10, -4 }, { 33362, 10, -4 }, { 34734, 10, -4 }, { 26074, 10, -4 }, { -14594, 10, -4 }, { -31787, 10, -4 }, { -35382, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 6, 14, 15, 16 }, aid2 { 8, 9, 14, 17, 6, 9, 8, 15, 16, 17 } } } } } }, 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 { 275, 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 4 }, { 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 '00000371C07320006000000000000000000000000001624000000000 0000000000000001E000001E0410000000080885D600B39192C81008AC012572740003F0A96108 3949981D304088882032E09D118400002891026888271808000000000000000000000000000000 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)-2-(2-thienyl)acetamide" }, { 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)-2-thiophen-2-ylacetamide" }, { 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)-2-thiophen-2- ylacetamide" }, { 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)-2-thiophen-2-ylaceta mide" }, { 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)-2-thiophen-2-yl-etha 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)-2-(2-thienyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H14N2OS2/c1-3-10-8(2)17-12(13-10)14-11(15)7-9- 5-4-6-16-9/h4-6H,3,7H2,1-2H3,(H,13,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MGKUDVUNGMVRKQ-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.05475542" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H14N2OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.4" }, { 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)CC2=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)CC2=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 "266.05475542" } }, count { heavy-atom 17, 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 } } }