PC-Compounds ::= { { id { id cid 11993489 }, 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 }, element { s, s, o, n, n, c, c, c, c, c, c, c, c, c, c, 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, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15 }, aid2 { 6, 9, 8, 13, 14, 7, 9, 9, 14, 20, 7, 8, 10, 11, 16, 17, 18, 12, 19, 13, 21, 22, 15, 23, 24, 25 }, order { single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { 53781, 10, -4 }, { 3309, 10, -3 }, { 76734, 10, -4 }, { 58781, 10, -4 }, { 71382, 10, -4 }, { 45691, 10, -4 }, { 48781, 10, -4 }, { 3618, 10, -3 }, { 61871, 10, -4 }, { 42903, 10, -4 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 78813, 10, -4 }, { 88324, 10, -4 }, { 47919, 10, -4 }, { 39259, 10, -4 }, { 37887, 10, -4 }, { 2809, 10, -3 }, { 72671, 10, -4 }, { 14103, 10, -4 }, { 19446, 10, -4 }, { 86408, 10, -4 }, { 9422, 10, -3 }, { 9024, 10, -3 } }, y { { -8378, 10, -4 }, { -15101, 10, -4 }, { 10883, 10, -4 }, { 7011, 10, -4 }, { -559, 10, -3 }, { -25, 10, -2 }, { 7011, 10, -4 }, { -559, 10, -3 }, { -25, 10, -2 }, { 15101, 10, -4 }, { 288, 10, -4 }, { -559, 10, -3 }, { -15101, 10, -4 }, { 1101, 10, -4 }, { -1989, 10, -4 }, { 18745, 10, -4 }, { 20117, 10, -4 }, { 11456, 10, -4 }, { 6488, 10, -4 }, { -11655, 10, -4 }, { -3674, 10, -4 }, { -20117, 10, -4 }, { -7886, 10, -4 }, { -3905, 10, -4 }, { 3908, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 6, 8, 11, 12 }, aid2 { 6, 9, 8, 13, 7, 9, 7, 11, 12, 13 } } } } } }, 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 { 25, 10, 1 } }, { 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 2 }, { 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 3949981C304088882022E0991184200028910268C8271080000000000000000000000000000000 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-methyl-5-(2-thienyl)thiazol-2-yl]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-methyl-5-thiophen-2-yl-2-thiazolyl)acetamide" }, { 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-methyl-5-thiophen-2-yl-1,3-thiazol-2-yl)acetam ide" }, { 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-methyl-5-thiophen-2-yl-1,3-thiazol-2-yl)acetamide" }, { 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-methyl-5-thiophen-2-yl-1,3-thiazol-2-yl)ethanamide" }, { 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-methyl-5-(2-thienyl)thiazol-2-yl]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/C10H10N2OS2/c1-6-9(8-4-3-5-14-8)15-10(11-6)12-7(2 )13/h3-5H,1-2H3,(H,11,12,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZJDRJACAGBUAPY-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 { 22, 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 "238.02345529" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H10N2OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "238.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=N1)NC(=O)C)C2=CC=CS2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=N1)NC(=O)C)C2=CC=CS2" }, { 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 "238.02345529" } }, count { heavy-atom 15, 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 } } }