PC-Compounds ::= { { id { id cid 54677674 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { s, o, o, o, n, n, n, c, c, c, c, c, 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, 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, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 20, 20, 23, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 18, 26, 22, 53, 19, 21, 8, 9, 13, 16, 18, 19, 15, 21, 44, 10, 27, 28, 11, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 14, 37, 38, 15, 39, 40, 41, 42, 23, 24, 43, 19, 21, 22, 20, 22, 25, 45, 46, 47, 48, 49, 50, 26, 51, 52 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 116065, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 116065, 10, -4 }, { 121901, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 92573, 10, -4 }, { 71962, 10, -4 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 109703, 10, -4 }, { 86182, 10, -4 }, { 83913, 10, -4 }, { 92382, 10, -4 }, { 117991, 10, -4 }, { 128101, 10, -4 }, { 103312, 10, -4 } }, y { { -7097, 10, -4 }, { 2095, 10, -3 }, { -905, 10, -3 }, { 2095, 10, -3 }, { 595, 10, -3 }, { -905, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { -405, 10, -3 }, { 595, 10, -3 }, { -905, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { -1905, 10, -3 }, { 595, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { 8997, 10, -4 }, { 95, 10, -3 }, { 157, 10, -2 }, { 157, 10, -2 }, { -9876, 10, -4 }, { -2973, 10, -4 }, { 11776, 10, -4 }, { 4873, 10, -4 }, { -138, 10, -2 }, { -138, 10, -2 }, { -2973, 10, -4 }, { -9876, 10, -4 }, { 157, 10, -2 }, { 157, 10, -2 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { 157, 10, -2 }, { 157, 10, -2 }, { -1595, 10, -3 }, { -25, 10, -3 }, { -29419, 10, -4 }, { -2715, 10, -3 }, { -18681, 10, -4 }, { -18681, 10, -4 }, { -2715, 10, -3 }, { -29419, 10, -4 }, { 1489, 10, -3 }, { 95, 10, -3 }, { 2405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 17, 17, 18, 20, 20, 25 }, aid2 { 18, 26, 18, 19, 19, 22, 20, 22, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 572, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001200000002C40 00000000000040018000001E04100800000C2CC5D804B28183C002088C02215250008300806128 18488899084CC808260AE8C08104500846D601E8D1061000000800000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-hydroxy-7-isopropyl-6-oxo-N-[3-(1-piperidyl)propyl]thien o[2,3-b]pyridine-5-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-hydroxy-6-oxo-N-[3-(1-piperidinyl)propyl]-7-propan-2-yl- 5-thieno[2,3-b]pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan -2-ylthieno[2,3-b]pyridine-5-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylth ieno[2,3-b]pyridine-5-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-oxidanyl-6-oxidanylidene-N-(3-piperidin-1-ylpropyl)-7-pr opan-2-yl-thieno[2,3-b]pyridine-5-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-hydroxy-7-isopropyl-6-keto-N-(3-piperidinopropyl)thieno[ 2,3-b]pyridine-5-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26- 19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20, 24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SCHKZZSVELPJKU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "377.17731291" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H27N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "377.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1C2=C(C=CS2)C(=C(C1=O)C(=O)NCCCN3CCCCC3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1C2=C(C=CS2)C(=C(C1=O)C(=O)NCCCN3CCCCC3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 101, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "377.17731291" } }, count { heavy-atom 26, 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 } } }