PC-Compounds ::= { { id { id cid 49791415 }, 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, 50, 51, 52 }, element { s, o, 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, c, 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, 1, 1, 2, 2, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 3, 4, 20, 29, 25, 31, 27, 9, 11, 12, 9, 17, 13, 27, 37, 13, 12, 14, 15, 16, 17, 32, 14, 33, 18, 19, 23, 24, 34, 21, 35, 22, 36, 21, 22, 38, 39, 25, 40, 26, 41, 28, 28, 42, 30, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, 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, 50, 51, 52 }, conformers { { x { { 2866, 10, -3 }, { 115867, 10, -4 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 54641, 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 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 93191, 10, -4 }, { 9592, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 102976, 10, -4 }, { 86512, 10, -4 }, { 106082, 10, -4 }, { 89619, 10, -4 }, { 63301, 10, -4 }, { 99404, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 118974, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 10212, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 107116, 10, -4 }, { 80445, 10, -4 }, { 85478, 10, -4 }, { 10133, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 124867, 10, -4 }, { 1209, 10, -2 }, { 113081, 10, -4 } }, y { { 22156, 10, -4 }, { 28338, 10, -4 }, { 13496, 10, -4 }, { 30817, 10, -4 }, { -22844, 10, -4 }, { 2156, 10, -4 }, { -10891, 10, -4 }, { -22844, 10, -4 }, { -7844, 10, -4 }, { 2156, 10, -4 }, { 5204, 10, -4 }, { 7156, 10, -4 }, { -12844, 10, -4 }, { -7844, 10, -4 }, { 7156, 10, -4 }, { 14709, 10, -4 }, { -2844, 10, -4 }, { 17156, 10, -4 }, { 2156, 10, -4 }, { 17156, 10, -4 }, { 22156, 10, -4 }, { 7156, 10, -4 }, { 16771, 10, -4 }, { 22152, 10, -4 }, { 26276, 10, -4 }, { 31657, 10, -4 }, { -27844, 10, -4 }, { 33719, 10, -4 }, { 27156, 10, -4 }, { -37844, 10, -4 }, { 37844, 10, -4 }, { 13356, 10, -4 }, { -10944, 10, -4 }, { -2844, 10, -4 }, { 20256, 10, -4 }, { -4044, 10, -4 }, { -25944, 10, -4 }, { 28356, 10, -4 }, { 4056, 10, -4 }, { 12156, 10, -4 }, { 20873, 10, -4 }, { 36272, 10, -4 }, { 39612, 10, -4 }, { 32526, 10, -4 }, { 30256, 10, -4 }, { 21787, 10, -4 }, { -37844, 10, -4 }, { -44044, 10, -4 }, { -37844, 10, -4 }, { 35918, 10, -4 }, { 43737, 10, -4 }, { 3977, 10, -3 } }, 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, 15, 15, 16, 16, 18, 19, 20, 20, 23, 24, 25, 26 }, aid2 { 9, 11, 12, 9, 17, 13, 12, 14, 17, 14, 18, 19, 23, 24, 21, 22, 21, 22, 25, 26, 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 { 732, 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 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 "2021.05.07" }, value binary '00000371E07B38004000000000000000000000000001600000003C60 8000000000005801F400001E04100000000C0CC1DF06BFF79FCC1C0AA80337777470C2882D313A B009D8383E7C988C6EE2E4B99B9430286CD413C8E827B0D0F20E90000100000000002000020000 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-(3-methoxyphenyl)-6-(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-[3-(3-methoxyphenyl)-6-(4-methylsulfonylphenyl)-8-imidaz o[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-[3-(3-methoxyphenyl)-6-(4-methylsulfonylphenyl)im idazo[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-[3-(3-methoxyphenyl)-6-(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-[3-(3-methoxyphenyl)-6-(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-mesylphenyl)-3-(3-methoxyphenyl)imidazo[1,2-a]pyri din-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/C23H21N3O4S/c1-15(27)25-21-12-18(16-7-9-20(10-8-1 6)31(3,28)29)14-26-22(13-24-23(21)26)17-5-4-6-19(11-17)30-2/h4-14H,1-3H3,(H,25 ,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YSXZLANAZHAUTI-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 { 34, 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 "435.12527733" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.5" }, { 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(=CC=C3)OC)C4=CC=C(C=C4)S(=O )(=O)C" }, { 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(=CC=C3)OC)C4=CC=C(C=C4)S(=O )(=O)C" }, { 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 { 982, 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 "435.12527733" } }, count { heavy-atom 31, 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 } } }