PC-Compounds ::= { { id { id cid 49778328 }, 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 }, element { s, f, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29 }, aid2 { 3, 4, 18, 25, 28, 29, 9, 11, 12, 9, 17, 13, 29, 37, 13, 12, 14, 15, 16, 17, 30, 15, 19, 20, 31, 23, 24, 32, 21, 22, 21, 33, 22, 34, 35, 36, 26, 38, 27, 39, 40, 41, 42, 28, 43, 28, 44, 45 }, order { double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 10251, 10, -3 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 93191, 10, -4 }, { 9592, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 102976, 10, -4 }, { 86512, 10, -4 }, { 2, 10, 0 }, { 106082, 10, -4 }, { 89619, 10, -4 }, { 99404, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 10212, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 77331, 10, -4 }, { 107116, 10, -4 }, { 80445, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 112149, 10, -4 }, { 85478, 10, -4 }, { 57932, 10, -4 } }, y { { 19466, 10, -4 }, { 40534, 10, -4 }, { 10806, 10, -4 }, { 28126, 10, -4 }, { -40534, 10, -4 }, { -534, 10, -4 }, { -13581, 10, -4 }, { -25534, 10, -4 }, { -10534, 10, -4 }, { -534, 10, -4 }, { 2513, 10, -4 }, { 4466, 10, -4 }, { -15534, 10, -4 }, { 4466, 10, -4 }, { -10534, 10, -4 }, { 12018, 10, -4 }, { -5534, 10, -4 }, { 14466, 10, -4 }, { -534, 10, -4 }, { 14466, 10, -4 }, { 4466, 10, -4 }, { 19466, 10, -4 }, { 14081, 10, -4 }, { 19462, 10, -4 }, { 24466, 10, -4 }, { 23586, 10, -4 }, { 28967, 10, -4 }, { 31029, 10, -4 }, { -30534, 10, -4 }, { 10666, 10, -4 }, { -13634, 10, -4 }, { -5534, 10, -4 }, { -6734, 10, -4 }, { 17566, 10, -4 }, { 1366, 10, -4 }, { 25666, 10, -4 }, { -28634, 10, -4 }, { 9466, 10, -4 }, { 18183, 10, -4 }, { 29835, 10, -4 }, { 27566, 10, -4 }, { 19097, 10, -4 }, { 24864, 10, -4 }, { 33581, 10, -4 }, { -27434, 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, aromatic }, aid1 { 6, 6, 6, 7, 7, 9, 10, 10, 11, 13, 14, 14, 16, 16, 18, 18, 19, 20, 23, 24, 26, 27 }, aid2 { 9, 11, 12, 9, 17, 13, 12, 15, 17, 15, 19, 20, 23, 24, 21, 22, 21, 22, 26, 27, 28, 28 } } } } } }, 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 { 669, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 4 }, { 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 '00000371E07B31004000000000000000000000000001600000003C60 8000000000005801F400001F04100000000C08C15F0EBFF19FCC180AA8033667F470C2802D311A B009D8B83874988868E2E09991942008689402C8C8271080C00E90000000000000002000000000 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-[3-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)imidazo[1, 2-a]pyridin-8-yl]formamide" }, { 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-[3-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-8-imidazo [1,2-a]pyridinyl]formamide" }, { 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-[3-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)imi dazo[1,2-a]pyridin-8-yl]formamide" }, { 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-[3-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)imidazo[1, 2-a]pyridin-8-yl]formamide" }, { 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-[3-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)imidazo[1, 2-a]pyridin-8-yl]methanamide" }, { 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-[3-(4-fluorophenyl)-6-(4-mesylphenyl)imidazo[1,2-a]pyrid in-8-yl]formamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H16FN3O3S/c1-29(27,28)18-8-4-14(5-9-18)16-10-1 9(24-13-26)21-23-11-20(25(21)12-16)15-2-6-17(22)7-3-15/h2-13H,1H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZMFSIXSNZXKQME-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 { 36, 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 "409.08964072" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H16FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)C1=CC=C(C=C1)C2=CN3C(=CN=C3C(=C2)NC=O)C4=CC=C(C= C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)C1=CC=C(C=C1)C2=CN3C(=CN=C3C(=C2)NC=O)C4=CC=C(C= C4)F" }, { 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 { 889, 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 "409.08964072" } }, count { heavy-atom 29, 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 } } }