PC-Compounds ::= { { id { id cid 49791283 }, 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 }, element { s, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 15, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 12, 13, 19, 25, 5, 9, 12, 10, 13, 30, 13, 12, 15, 16, 23, 18, 21, 14, 15, 11, 26, 27, 16, 28, 29, 17, 18, 31, 20, 19, 32, 33, 21, 22, 34, 35, 24, 36, 24, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 67863, 10, -4 }, { 23107, 10, -4 }, { 58352, 10, -4 }, { 83741, 10, -4 }, { 67863, 10, -4 }, { 4889, 10, -3 }, { 98741, 10, -4 }, { 49355, 10, -4 }, { 4889, 10, -3 }, { 88741, 10, -4 }, { 98741, 10, -4 }, { 58352, 10, -4 }, { 73741, 10, -4 }, { 45783, 10, -4 }, { 43054, 10, -4 }, { 103741, 10, -4 }, { 35998, 10, -4 }, { 52462, 10, -4 }, { 32892, 10, -4 }, { 113741, 10, -4 }, { 3957, 10, -3 }, { 118741, 10, -4 }, { 103741, 10, -4 }, { 113741, 10, -4 }, { 2, 10, 0 }, { 82914, 10, -4 }, { 89817, 10, -4 }, { 104567, 10, -4 }, { 97664, 10, -4 }, { 86841, 10, -4 }, { 36854, 10, -4 }, { 31858, 10, -4 }, { 58528, 10, -4 }, { 116841, 10, -4 }, { 37644, 10, -4 }, { 124941, 10, -4 }, { 100641, 10, -4 }, { 116841, 10, -4 }, { 25893, 10, -4 }, { 18074, 10, -4 }, { 14107, 10, -4 } }, y { { -11113, 10, -4 }, { 28159, 10, -4 }, { 1977, 10, -4 }, { -3023, 10, -4 }, { 5067, 10, -4 }, { -1107, 10, -3 }, { -29004, 10, -4 }, { 31478, 10, -4 }, { 5024, 10, -4 }, { -11683, 10, -4 }, { -11683, 10, -4 }, { -8023, 10, -4 }, { -3023, 10, -4 }, { 14529, 10, -4 }, { -3023, 10, -4 }, { -20344, 10, -4 }, { 16592, 10, -4 }, { 21972, 10, -4 }, { 26097, 10, -4 }, { -20344, 10, -4 }, { 3354, 10, -3 }, { -29004, 10, -4 }, { -37664, 10, -4 }, { -37664, 10, -4 }, { 37664, 10, -4 }, { -13804, 10, -4 }, { -17789, 10, -4 }, { -9563, 10, -4 }, { -5578, 10, -4 }, { 2346, 10, -4 }, { -3023, 10, -4 }, { 11977, 10, -4 }, { 20694, 10, -4 }, { -14974, 10, -4 }, { 39433, 10, -4 }, { -29004, 10, -4 }, { -43034, 10, -4 }, { -43034, 10, -4 }, { 3959, 10, -3 }, { 43557, 10, -4 }, { 35738, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 3, 5, 6, 6, 7, 7, 8, 8, 9, 14, 14, 16, 17, 19, 20, 22, 23 }, aid2 { 12, 13, 5, 9, 12, 13, 12, 15, 16, 23, 18, 21, 15, 17, 18, 20, 19, 21, 22, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 43, 10, 1 } }, { 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07BA000400000000000000000000000000162C000002C58 0000000016000001FE00001E04180000000C0CC19E063F9696C81408A6033467640492DC2F7172 A91DD8A03F7C988E6EE2C4F99B95B0287CD813D8E827B090020E00000000000000000000000000 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 "5-(5-methoxy-3-pyridyl)-N-[2-(2-pyridyl)ethyl]imidazo[2,1- b][1,3,4]thiadiazol-2-amine" }, { 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 "5-(5-methoxy-3-pyridinyl)-N-[2-(2-pyridinyl)ethyl]-2-imida zo[2,1-b][1,3,4]thiadiazolamine" }, { 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 "5-(5-methoxypyridin-3-yl)-N-(2-pyridin-2-ylethyl)im idazo[2,1-b][1,3,4]thiadiazol-2-amine" }, { 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 "5-(5-methoxypyridin-3-yl)-N-(2-pyridin-2-ylethyl)imidazo[2 ,1-b][1,3,4]thiadiazol-2-amine" }, { 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 "5-(5-methoxypyridin-3-yl)-N-(2-pyridin-2-ylethyl)imidazo[2 ,1-b][1,3,4]thiadiazol-2-amine" }, { 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 "[5-(5-methoxy-3-pyridyl)imidazo[2,1-b][1,3,4]thiadiazol-2- yl]-[2-(2-pyridyl)ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H16N6OS/c1-24-14-8-12(9-18-10-14)15-11-21-17-2 3(15)22-16(25-17)20-7-5-13-4-2-3-6-19-13/h2-4,6,8-11H,5,7H2,1H3,(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZJYMAAWQZNWJJG-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 "352.11063033" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H16N6OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CN=CC(=C1)C2=CN=C3N2N=C(S3)NCCC4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CN=CC(=C1)C2=CN=C3N2N=C(S3)NCCC4=CC=CC=N4" }, { 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 { 106, 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 "352.11063033" } }, count { heavy-atom 25, 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 } } }