PC-Compounds ::= { { id { id cid 636411 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 3, 10, 13, 12, 23, 22, 24, 13, 15, 27, 9, 18, 13, 16, 16, 22, 10, 11, 25, 26, 12, 17, 14, 18, 19, 16, 20, 28, 29, 30, 31, 33, 34, 35, 21, 32, 22, 36, 37, 38, 39, 40, 41, 42 }, order { double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 10, bottom 13, below -1, parity any, type tetrahedral } }, 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 }, conformers { { x { { 79939, 10, -4 }, { 114939, 10, -4 }, { 84939, 10, -4 }, { 2866, 10, -3 }, { 64103, 10, -4 }, { 99939, 10, -4 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 94939, 10, -4 }, { 84939, 10, -4 }, { 99939, 10, -4 }, { 109939, 10, -4 }, { 69939, 10, -4 }, { 114939, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 94939, 10, -4 }, { 109939, 10, -4 }, { 124939, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 124939, 10, -4 }, { 2, 10, 0 }, { 79113, 10, -4 }, { 86016, 10, -4 }, { 66029, 10, -4 }, { 8957, 10, -3 }, { 91839, 10, -4 }, { 100309, 10, -4 }, { 113039, 10, -4 }, { 45981, 10, -4 }, { 124939, 10, -4 }, { 131139, 10, -4 }, { 124939, 10, -4 }, { 31951, 10, -4 }, { 124939, 10, -4 }, { 131139, 10, -4 }, { 124939, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 602, 10, -3 }, { -19961, 10, -4 }, { 1468, 10, -3 }, { -398, 10, -3 }, { 14067, 10, -4 }, { 602, 10, -3 }, { -2027, 10, -4 }, { -398, 10, -3 }, { -264, 10, -3 }, { -264, 10, -3 }, { -113, 10, -2 }, { -113, 10, -2 }, { 602, 10, -3 }, { -264, 10, -3 }, { 1102, 10, -3 }, { 102, 10, -3 }, { -19961, 10, -4 }, { 602, 10, -3 }, { -264, 10, -3 }, { 1602, 10, -3 }, { 1102, 10, -3 }, { 102, 10, -3 }, { -19961, 10, -4 }, { 102, 10, -3 }, { -4761, 10, -4 }, { -8746, 10, -4 }, { 19961, 10, -4 }, { -16861, 10, -4 }, { -2533, 10, -3 }, { -23061, 10, -4 }, { 11389, 10, -4 }, { 2222, 10, -3 }, { -884, 10, -3 }, { -264, 10, -3 }, { 356, 10, -3 }, { 1412, 10, -3 }, { -26161, 10, -4 }, { -19961, 10, -4 }, { -13761, 10, -4 }, { 6389, 10, -4 }, { 412, 10, -3 }, { -4349, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 12, 14, 15, 15, 20, 21 }, aid2 { 10, 13, 15, 9, 18, 13, 16, 16, 22, 11, 12, 14, 18, 16, 20, 21, 22 } } } } } }, 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 { 455, 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 7 }, { 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 1 }, { 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 5 }, { 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 '00000371E07BB0004000000000000000000000000001600000002C58 0000000000005801FE00001E04100000000C0CC5DF06BFF6BEC9940AA00336676440CADA2DF132 B009D9203E7C988C6EE2E4B99B9430286ED01BC8E827B010020E00000000000000000000000000 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 "5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfi nyl]-1H-imidazo[4,5-b]pyridine" }, { 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 "5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsul finyl]-1H-imidazo[4,5-b]pyridine" }, { 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 "5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsul finyl]-1H-imidazo[4,5-b]pyridine" }, { 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 "5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsul finyl]-1H-imidazo[4,5-b]pyridine" }, { 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 "5-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsu lfinyl]-1H-imidazo[4,5-b]pyridine" }, { 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 "5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfi nyl]-1H-imidazo[4,5-b]pyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)1 6-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZBFDAUIVDSSISP-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 { 18, 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 "346.10996162" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H18N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "346.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=CC(=N3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=CC(=N3)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 109, 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 "346.10996162" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }