PC-Compounds ::= { { id { id cid 62047022 }, 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 }, element { s, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20 }, aid2 { 18, 20, 12, 17, 13, 19, 15, 9, 15, 27, 16, 20, 8, 9, 21, 22, 10, 11, 23, 24, 12, 25, 14, 26, 13, 14, 28, 16, 18, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 96448, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 81667, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89757, 10, -4 }, { 2, 10, 0 }, { 91448, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 77331, 10, -4 }, { 31951, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 91046, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 9397, 10, -3 } }, y { { -29852, 10, -4 }, { 33512, 10, -4 }, { 23512, 10, -4 }, { -26488, 10, -4 }, { -11488, 10, -4 }, { -36433, 10, -4 }, { 3512, 10, -4 }, { 8512, 10, -4 }, { -6488, 10, -4 }, { 18512, 10, -4 }, { 3512, 10, -4 }, { 23512, 10, -4 }, { 18512, 10, -4 }, { 8512, 10, -4 }, { -21488, 10, -4 }, { -26488, 10, -4 }, { 38512, 10, -4 }, { -2242, 10, -3 }, { 18512, 10, -4 }, { -38512, 10, -4 }, { 2436, 10, -4 }, { 9338, 10, -4 }, { -5411, 10, -4 }, { -12314, 10, -4 }, { 21612, 10, -4 }, { -2688, 10, -4 }, { -8388, 10, -4 }, { 5412, 10, -4 }, { 33143, 10, -4 }, { 41612, 10, -4 }, { 43882, 10, -4 }, { -16356, 10, -4 }, { 23882, 10, -4 }, { 15412, 10, -4 }, { 13143, 10, -4 }, { -44176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 10, 11, 12, 13, 16 }, aid2 { 18, 20, 16, 20, 10, 11, 12, 14, 13, 14, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 317, 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 5 }, { 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 '00000371E07330004000000000000000000000000001600000003000 0000000000000001C000001E04100000000C0CC5DE06B68792C81408AC032573540082F8A0772A 3808C8959EACC80D6622A4B13B94302A24D6118AA88790D0B20E20000100000040004000020000 008000000000000000'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 "N-[2-(3,4-dimethoxyphenyl)ethyl]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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-car boxamide" }, { 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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide" }, { 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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide" }, { 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 "N-homoveratrylthiazole-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/C14H16N2O3S/c1-18-12-4-3-10(7-13(12)19-2)5-6-15-1 4(17)11-8-20-9-16-11/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AVJKMFJWEGAWGY-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 { 25, 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 "292.08816355" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H16N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)CCNC(=O)C2=CSC=N2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)CCNC(=O)C2=CSC=N2)OC" }, { 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 { 887, 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 "292.08816355" } }, 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 } } }