PC-Compounds ::= { { id { id cid 644417 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 11, 15, 13, 23, 22, 26, 18, 9, 10, 11, 11, 12, 10, 17, 18, 19, 37, 13, 28, 29, 12, 14, 30, 31, 16, 32, 18, 33, 34, 17, 35, 36, 20, 21, 24, 38, 25, 39, 24, 25, 40, 41, 42, 43, 44, 27, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 62619, 10, -4 }, { 62781, 10, -4 }, { 122619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 82619, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 72566, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 2866, 10, -3 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 79519, 10, -4 }, { 94519, 10, -4 }, { 94519, 10, -4 }, { 71288, 10, -4 }, { 78633, 10, -4 }, { 73845, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 }, { 128695, 10, -4 }, { 121793, 10, -4 }, { 137619, 10, -4 }, { 143819, 10, -4 }, { 137619, 10, -4 } }, y { { 2601, 10, -4 }, { -26519, 10, -4 }, { 19921, 10, -4 }, { 2601, 10, -4 }, { -5447, 10, -4 }, { 10648, 10, -4 }, { -7399, 10, -4 }, { 19921, 10, -4 }, { -14952, 10, -4 }, { -2399, 10, -4 }, { 2601, 10, -4 }, { 7601, 10, -4 }, { -17014, 10, -4 }, { 12601, 10, -4 }, { 11261, 10, -4 }, { 7601, 10, -4 }, { -2399, 10, -4 }, { 11261, 10, -4 }, { 19921, 10, -4 }, { 11261, 10, -4 }, { 28581, 10, -4 }, { 19921, 10, -4 }, { -28581, 10, -4 }, { 11261, 10, -4 }, { 28581, 10, -4 }, { 28581, 10, -4 }, { 28581, 10, -4 }, { -15825, 10, -4 }, { -21148, 10, -4 }, { -1614, 10, -3 }, { -10818, 10, -4 }, { 18801, 10, -4 }, { 17367, 10, -4 }, { 13382, 10, -4 }, { 10701, 10, -4 }, { -5499, 10, -4 }, { 2529, 10, -3 }, { 5892, 10, -4 }, { 33951, 10, -4 }, { -34648, 10, -4 }, { -2986, 10, -3 }, { -22515, 10, -4 }, { 5892, 10, -4 }, { 33951, 10, -4 }, { 34687, 10, -4 }, { 30702, 10, -4 }, { 22381, 10, -4 }, { 28581, 10, -4 }, { 34781, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 10, 12, 14, 16, 19, 19, 20, 21, 22, 22 }, aid2 { 10, 11, 11, 12, 10, 17, 12, 14, 16, 17, 20, 21, 24, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 462, 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 6 }, { 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 9 }, { 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 '00000371E07BB0004000000000000000000000000001600000003C40 0000000000005801FC00001E0410000000080CE5D706BFF6BFCC1408A8013777740082D82D7132 B009D8203E7C988E6EE2C4B99B973828ECD413D8E827B040000000400000000000000080000000 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 "N-(4-ethoxyphenyl)-2-[3-(2-methoxyethyl)imidazo[4,5-b]pyri din-2-yl]sulfanyl-acetamide" }, { 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-(4-ethoxyphenyl)-2-[[3-(2-methoxyethyl)-2-imidazo[4,5-b] pyridinyl]thio]acetamide" }, { 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-(4-ethoxyphenyl)-2-[3-(2-methoxyethyl)imidazo[4,5 -b]pyridin-2-yl]sulfanylacetamide" }, { 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-(4-ethoxyphenyl)-2-[3-(2-methoxyethyl)imidazo[4,5-b]pyri din-2-yl]sulfanylacetamide" }, { 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-(4-ethoxyphenyl)-2-[3-(2-methoxyethyl)imidazo[4,5-b]pyri din-2-yl]sulfanyl-ethanamide" }, { 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-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]thio]-N-p -phenetyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H22N4O3S/c1-3-26-15-8-6-14(7-9-15)21-17(24)13- 27-19-22-16-5-4-10-20-18(16)23(19)11-12-25-2/h4-10H,3,11-13H2,1-2H3,(H,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XZDMWZWNGUGATF-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 { 26, 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 "386.14126175" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(N2CCOC)N=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(N2CCOC)N=CC=C3" }, { 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 { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.14126175" } }, count { heavy-atom 27, 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 } } }