PC-Compounds ::= { { id { id cid 47352317 }, 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 }, element { cl, s, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20 }, aid2 { 18, 12, 14, 8, 13, 11, 7, 11, 25, 9, 12, 8, 21, 22, 23, 24, 11, 14, 12, 15, 16, 17, 26, 27, 28, 18, 29, 19, 30, 31, 32, 33, 20, 20, 34, 35 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 23503, 10, -4 }, { 48913, 10, -4 }, { 26324, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 32733, 10, -4 }, { 28135, 10, -4 }, { 32202, 10, -4 }, { 35823, 10, -4 }, { 40823, 10, -4 }, { 29945, 10, -4 }, { 40823, 10, -4 }, { 30392, 10, -4 }, { 45823, 10, -4 }, { 32163, 10, -4 }, { 49483, 10, -4 }, { 24514, 10, -4 }, { 32163, 10, -4 }, { 49483, 10, -4 }, { 40823, 10, -4 }, { 22995, 10, -4 }, { 23828, 10, -4 }, { 37342, 10, -4 }, { 36509, 10, -4 }, { 40179, 10, -4 }, { 35532, 10, -4 }, { 34698, 10, -4 }, { 49467, 10, -4 }, { 26794, 10, -4 }, { 54853, 10, -4 }, { 2953, 10, -3 }, { 2087, 10, -3 }, { 19498, 10, -4 }, { 54853, 10, -4 }, { 40823, 10, -4 } }, y { { -52578, 10, -4 }, { -167, 10, -2 }, { 35352, 10, -4 }, { -144, 10, -4 }, { 10036, 10, -4 }, { -167, 10, -2 }, { 18126, 10, -4 }, { 27262, 10, -4 }, { -7189, 10, -4 }, { -32578, 10, -4 }, { 901, 10, -4 }, { -22578, 10, -4 }, { 44488, 10, -4 }, { -7189, 10, -4 }, { -37578, 10, -4 }, { -37578, 10, -4 }, { 52578, 10, -4 }, { -47578, 10, -4 }, { -47578, 10, -4 }, { -52578, 10, -4 }, { 21594, 10, -4 }, { 13667, 10, -4 }, { 23795, 10, -4 }, { 31722, 10, -4 }, { 10684, 10, -4 }, { 41021, 10, -4 }, { 48948, 10, -4 }, { -2173, 10, -4 }, { -34478, 10, -4 }, { -34478, 10, -4 }, { 56222, 10, -4 }, { 57594, 10, -4 }, { 48934, 10, -4 }, { -50678, 10, -4 }, { -58778, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 9, 10, 10, 15, 16, 18, 19 }, aid2 { 12, 14, 9, 12, 14, 15, 16, 18, 19, 20, 20 } } } } } }, 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 { 32, 10, 1 } }, { 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 6 }, { 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 '00000371C07330004400000000000000000000000001600000003000 0000000000000001C000001E06100000000C0AE5DE26B28192C81408AC032572540082F0A0670F 380888B5B826D80A60A2A19331972008609600B888871080000E00000020000000000000004000 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 "2-(3-chlorophenyl)-N-(2-ethoxyethyl)thiazole-4-carboxamide" }, { 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-chlorophenyl)-N-(2-ethoxyethyl)-4-thiazolecarboxamide" }, { 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 "2-(3-chlorophenyl)-N-(2-ethoxyethyl)-1,3-thiazole-4 -carboxamide" }, { 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 "2-(3-chlorophenyl)-N-(2-ethoxyethyl)-1,3-thiazole-4-carbox amide" }, { 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 "2-(3-chlorophenyl)-N-(2-ethoxyethyl)-1,3-thiazole-4-carbox amide" }, { 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-chlorophenyl)-N-(2-ethoxyethyl)thiazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H15ClN2O2S/c1-2-19-7-6-16-13(18)12-9-20-14(17- 12)10-4-3-5-11(15)8-10/h3-5,8-9H,2,6-7H2,1H3,(H,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AXMQWCHZFJZINZ-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 { 31, 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 "310.0542766" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H15ClN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOCCNC(=O)C1=CSC(=N1)C2=CC(=CC=C2)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOCCNC(=O)C1=CSC(=N1)C2=CC(=CC=C2)Cl" }, { 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 { 795, 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 "310.0542766" } }, count { heavy-atom 20, 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 } } }