PC-Compounds ::= { { id { id cid 49778418 }, 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 }, 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, c, h, h, 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, 9, 10, 11, 11, 12, 13, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 3, 4, 20, 25, 29, 26, 9, 10, 14, 10, 16, 12, 26, 38, 11, 16, 12, 18, 19, 15, 14, 15, 17, 31, 32, 33, 23, 24, 21, 34, 22, 35, 21, 22, 36, 37, 27, 39, 28, 40, 41, 42, 43, 30, 29, 44, 29, 45, 46, 47, 48 }, order { double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 9385, 10, -3 }, { 2, 10, 0 }, { 103355, 10, -4 }, { 84345, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 71962, 10, -4 }, { 8453, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 8726, 10, -3 }, { 45981, 10, -4 }, { 94315, 10, -4 }, { 77852, 10, -4 }, { 90744, 10, -4 }, { 97422, 10, -4 }, { 80958, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 96957, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 9346, 10, -3 }, { 98456, 10, -4 }, { 71785, 10, -4 }, { 103489, 10, -4 }, { 76818, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 10285, 10, -3 }, { 98883, 10, -4 }, { 91064, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 } }, y { { 35782, 10, -4 }, { 14713, 10, -4 }, { 32675, 10, -4 }, { 38888, 10, -4 }, { -30287, 10, -4 }, { -5287, 10, -4 }, { -18334, 10, -4 }, { -30287, 10, -4 }, { -2239, 10, -4 }, { -15287, 10, -4 }, { 7266, 10, -4 }, { -20287, 10, -4 }, { -5287, 10, -4 }, { -287, 10, -4 }, { -15287, 10, -4 }, { -10287, 10, -4 }, { -287, 10, -4 }, { 9328, 10, -4 }, { 14709, 10, -4 }, { 26276, 10, -4 }, { 18833, 10, -4 }, { 24214, 10, -4 }, { 9713, 10, -4 }, { -5287, 10, -4 }, { 45287, 10, -4 }, { -35287, 10, -4 }, { 14713, 10, -4 }, { -287, 10, -4 }, { 9713, 10, -4 }, { -45287, 10, -4 }, { 5913, 10, -4 }, { -18387, 10, -4 }, { -10287, 10, -4 }, { 4713, 10, -4 }, { 1343, 10, -3 }, { 20112, 10, -4 }, { 28829, 10, -4 }, { -33387, 10, -4 }, { 12813, 10, -4 }, { -11487, 10, -4 }, { 43361, 10, -4 }, { 5118, 10, -3 }, { 47213, 10, -4 }, { 20913, 10, -4 }, { -3387, 10, -4 }, { -45287, 10, -4 }, { -51487, 10, -4 }, { -45287, 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, 11, 11, 12, 13, 13, 17, 17, 18, 19, 20, 20, 23, 24, 27, 28 }, aid2 { 9, 10, 14, 10, 16, 16, 12, 18, 19, 15, 14, 15, 23, 24, 21, 22, 21, 22, 27, 28, 29, 29 } } } } } }, 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 { 712, 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 8000000000005801F400001F04100000000C08C1DF0CBFF19FCC180AA80337777470C2802D311A B009D8383874988868E2E09991942008689402C8C8271080C00E90000000000000002000000000 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-[6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)imidazo[1, 2-a]pyridin-8-yl]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-[6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-8-imidazo [1,2-a]pyridinyl]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-[6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)imi dazo[1,2-a]pyridin-8-yl]acetamide" }, { 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-[6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)imidazo[1, 2-a]pyridin-8-yl]acetamide" }, { 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-[6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)imidazo[1, 2-a]pyridin-8-yl]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 "N-[6-(4-fluorophenyl)-3-(4-mesylphenyl)imidazo[1,2-a]pyrid in-8-yl]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/C22H18FN3O3S/c1-14(27)25-20-11-17(15-3-7-18(23)8- 4-15)13-26-21(12-24-22(20)26)16-5-9-19(10-6-16)30(2,28)29/h3-13H,1-2H3,(H,25,2 7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SIMOAYSJRQNRAC-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 "423.10529078" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H18FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC(=CN2C1=NC=C2C3=CC=C(C=C3)S(=O)(=O)C)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 "CC(=O)NC1=CC(=CN2C1=NC=C2C3=CC=C(C=C3)S(=O)(=O)C)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 "423.10529078" } }, count { heavy-atom 30, 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 } } }