PC-Compounds ::= { { id { id cid 3241096 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 14, 14, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 15, 18, 4, 11, 13, 12, 13, 14, 27, 7, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 25, 26, 11, 12, 13, 15, 28, 29, 16, 17, 30, 18, 31, 32 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 32 }, conformers { { x { { 79986, 10, -4 }, { 46783, 10, -4 }, { 43211, 10, -4 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 62781, 10, -4 }, { 72566, 10, -4 }, { 76649, 10, -4 }, { 86593, 10, -4 }, { 88655, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 63815, 10, -4 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 73558, 10, -4 }, { 90749, 10, -4 }, { 94314, 10, -4 } }, y { { 9323, 10, -4 }, { -23203, 10, -4 }, { 984, 10, -3 }, { -15155, 10, -4 }, { 4459, 10, -4 }, { -10155, 10, -4 }, { -20155, 10, -4 }, { -5155, 10, -4 }, { -25155, 10, -4 }, { -10155, 10, -4 }, { -20155, 10, -4 }, { -7108, 10, -4 }, { 2397, 10, -4 }, { 13965, 10, -4 }, { 16027, 10, -4 }, { 25155, 10, -4 }, { 24093, 10, -4 }, { 14308, 10, -4 }, { -4329, 10, -4 }, { -11232, 10, -4 }, { -19079, 10, -4 }, { -25981, 10, -4 }, { -406, 10, -4 }, { -406, 10, -4 }, { -29905, 10, -4 }, { -29905, 10, -4 }, { -155, 10, -4 }, { 20161, 10, -4 }, { 14838, 10, -4 }, { 3053, 10, -3 }, { 28693, 10, -4 }, { 11776, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 10, 10, 15, 16, 17 }, aid2 { 15, 18, 4, 11, 12, 11, 12, 16, 17, 18 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 313, 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 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 3 }, { 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 '00000371C07330004000000000000000000000000001624000003000 0000000000005801E000001E04140000000C0CC5DE04B08592D00008AD03A57252008300802628 106898B9AC4CDA08663AA09593941188668618A8C947BFC8A08E00000000000000000000000000 100000000000000000'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-thienylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-c arboxamide" }, { 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-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole -3-carboxamide" }, { 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-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benz oxazole-3-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 "N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole -3-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-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole -3-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-(2-thenyl)-4,5,6,7-tetrahydroindoxazene-3-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/C13H14N2O2S/c16-13(14-8-9-4-3-7-18-9)12-10-5-1-2- 6-11(10)17-15-12/h3-4,7H,1-2,5-6,8H2,(H,14,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "COZSSXVMJMSTQW-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 { 24, 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 "262.07759887" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H14N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "262.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C(=NO2)C(=O)NCC3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C(=NO2)C(=O)NCC3=CC=CS3" }, { 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 { 834, 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 "262.07759887" } }, count { heavy-atom 18, 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 } } }