 | | 8F7 | | Name: | 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile | | Formula: | C21 H22 N4 | | SMILES: | N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)n3)C | | InChi: | InChI=1S/C21H22N4/c1-14-7-21(23)25-20-11-15(5-6-19(14)20)3-4-16-8-17(12-22)10-18(9-16)13-24-2/h5-11,24H,3-4,13H2,1-2H3,(H2,23,25) | | Definition date: | 2017-02-02 | | Last modified: | 2017-04-28 | | Release date: | 2017-05-03 | | Identifier: | 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile |
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 | | 8FD | | Name: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile | | Formula: | C22 H24 N4 O | | SMILES: | N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C | | InChi: | InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m0/s1 | | Definition date: | 2017-02-02 | | Last modified: | 2017-04-28 | | Release date: | 2017-05-03 | | Identifier: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile |
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 | | 8J1 | | Name: | 4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine | | Formula: | C19 H21 N3 O | | SMILES: | Nc2nc1cc(ccc1c(c2)C)COc3cc(ccc3)CNC | | InChi: | InChI=1S/C19H21N3O/c1-13-8-19(20)22-18-10-15(6-7-17(13)18)12-23-16-5-3-4-14(9-16)11-21-2/h3-10,21H,11-12H2,1-2H3,(H2,20,22) | | Definition date: | 2017-02-09 | | Last modified: | 2017-04-28 | | Release date: | 2017-05-03 | | Identifier: | 4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine |
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 | | 8J4 | | Name: | 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine | | Formula: | C20 H23 N3 O | | SMILES: | c31nc(N)ccc1ccc(COc2cc(CNC)cc(c2)CC)c3 | | InChi: | InChI=1S/C20H23N3O/c1-3-14-8-16(12-22-2)10-18(9-14)24-13-15-4-5-17-6-7-20(21)23-19(17)11-15/h4-11,22H,3,12-13H2,1-2H3,(H2,21,23) | | Definition date: | 2017-02-09 | | Last modified: | 2017-04-28 | | Release date: | 2017-05-03 | | Identifier: | 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine |
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 | | 8J7 | | Name: | 4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine | | Formula: | C20 H23 N3 | | SMILES: | c31nc(N)cc(C)c1ccc(CCc2cc(ccc2)CNC)c3 | | InChi: | InChI=1S/C20H23N3/c1-14-10-20(21)23-19-12-16(8-9-18(14)19)7-6-15-4-3-5-17(11-15)13-22-2/h3-5,8-12,22H,6-7,13H2,1-2H3,(H2,21,23) | | Definition date: | 2017-02-09 | | Last modified: | 2017-04-28 | | Release date: | 2017-05-03 | | Identifier: | 4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine |
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 | | 8LW | | Name: | 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione | | Formula: | C22 H17 N3 O3 | | SMILES: | CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5cccc(C3=O)c45)c(C)cc12 | | InChi: | InChI=1S/C22H17N3O3/c1-12-10-17-18(24(3)22(28)23(17)2)11-16(12)25-20(26)14-8-4-6-13-7-5-9-15(19(13)14)21(25)27/h4-11H,1-3H3 | | Definition date: | 2017-02-10 | | Last modified: | 2017-04-28 | | Release date: | 2017-05-03 | | Identifier: | 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione |
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 | | G3Z | | Name: | 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea | | Formula: | C22 H20 N6 O | | SMILES: | CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn1)c4ccncc4 | | InChi: | InChI=1S/C22H20N6O/c1-2-25-22(29)28-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)27-16-4-3-9-24-13-16/h3-14,27H,2H2,1H3,(H2,25,26,28,29) | | Definition date: | 2016-12-12 | | Last modified: | 2017-04-21 | | Release date: | 2017-04-26 | | Identifier: | 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea |
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 | | 9JG | | Name: | prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate | | Formula: | C22 H21 N5 O3 | | SMILES: | CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3 | | InChi: | InChI=1S/C22H21N5O3/c1-3-11-30-22(29)26-13-16-5-6-17(15-7-9-23-10-8-15)18-12-20(25-14-19(16)18)27-21(28)24-4-2/h1,5-10,12,14H,4,11,13H2,2H3,(H,26,29)(H2,24,25,27,28) | | Definition date: | 2016-12-12 | | Last modified: | 2017-04-21 | | Release date: | 2017-04-26 | | Identifier: | prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate |
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 | | O54 | | Name: | 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea | | Formula: | C19 H20 N4 O | | SMILES: | CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3 | | InChi: | InChI=1S/C19H20N4O/c1-4-20-19(24)23-18-10-16-15(14-7-8-21-13(3)9-14)6-5-12(2)17(16)11-22-18/h5-11H,4H2,1-3H3,(H2,20,22,23,24) | | Definition date: | 2016-12-12 | | Last modified: | 2017-04-21 | | Release date: | 2017-04-26 | | Identifier: | 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea |
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 | | 8R7 | | Name: | 2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid | | Formula: | C22 H21 N O3 | | SMILES: | c2cc(c(C1CCCC1)cc2c3ccnc4cc(OC)ccc34)C(O)=O | | InChi: | InChI=1S/C22H21NO3/c1-26-16-7-9-18-17(10-11-23-21(18)13-16)15-6-8-19(22(24)25)20(12-15)14-4-2-3-5-14/h6-14H,2-5H2,1H3,(H,24,25) | | Definition date: | 2017-03-03 | | Last modified: | 2017-04-21 | | Release date: | 2017-04-26 | | Identifier: | 2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid |
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 | | RA0 | | Name: | 3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid | | Formula: | C20 H20 N2 O2 | | SMILES: | OC(CCc1cc(ccc1)N(CC)c3nc2ccccc2cc3)=O | | InChi: | InChI=1S/C20H20N2O2/c1-2-22(17-8-5-6-15(14-17)10-13-20(23)24)19-12-11-16-7-3-4-9-18(16)21-19/h3-9,11-12,14H,2,10,13H2,1H3,(H,23,24) | | Definition date: | 2016-04-27 | | Last modified: | 2017-04-21 | | Release date: | 2017-04-26 | | Identifier: | 3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid |
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 | | N42 | | Name: | N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide | | Formula: | C38 H41 N5 O5 | | SMILES: | C=[C@H]C(=O)Nc2c(C(=O)N1CCOCC1)ccc(c2)NC3=CC(=CN(C3=O)C)c4cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C | | InChi: | InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45) | | Definition date: | 2016-04-20 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide |
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 | | 74F | | Name: | 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine | | Formula: | C19 H22 N10 O | | SMILES: | C[CH](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45 | | InChi: | InChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1 | | Definition date: | 2016-08-23 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine |
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 | | 78L | | Name: | ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide | | Formula: | C33 H30 F2 N4 O4 S | | SMILES: | Fc1cc(F)c(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6sccc6 | | InChi: | InChI=1S/C33H30F2N4O4S/c34-26-18-27(35)29(38-33(42)30-2-1-15-44-30)19-28(26)37-23-7-8-24-21(16-23)5-3-20-4-6-22(17-25(20)31(24)40)32(41)36-9-10-39-11-13-43-14-12-39/h1-2,4,6-8,15-19,37H,3,5,9-14H2,(H,36,41)(H,38,42) | | Definition date: | 2016-09-13 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide |
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 | | 79Q | | Name: | 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide | | Formula: | C35 H33 F N4 O4 | | SMILES: | Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6 | | InChi: | InChI=1S/C35H33FN4O4/c36-31-13-11-28(22-32(31)39-35(43)24-4-2-1-3-5-24)38-27-10-12-29-25(20-27)8-6-23-7-9-26(21-30(23)33(29)41)34(42)37-14-15-40-16-18-44-19-17-40/h1-5,7,9-13,20-22,38H,6,8,14-19H2,(H,37,42)(H,39,43) | | Definition date: | 2016-09-19 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide |
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 | | QPR | | Name: | 1-(1-methylindol-3-yl)ethanone | | Formula: | C11 H11 N O | | SMILES: | Cn1cc(C(C)=O)c2ccccc12 | | InChi: | InChI=1S/C11H11NO/c1-8(13)10-7-12(2)11-6-4-3-5-9(10)11/h3-7H,1-2H3 | | Definition date: | 2016-12-20 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 1-(1-methylindol-3-yl)ethanone |
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 | | 87J | | Name: | (S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol | | Formula: | C28 H22 Cl F3 N4 O4 S | | SMILES: | c1cc(ccc1c3c(c2cc(ccc2nc3OC)C(c4ccc(C(F)(F)F)nc4)(c5cncn5C)O)Cl)S(C)(=O)=O | | InChi: | InChI=1S/C28H22ClF3N4O4S/c1-36-15-33-14-23(36)27(37,18-7-11-22(34-13-18)28(30,31)32)17-6-10-21-20(12-17)25(29)24(26(35-21)40-2)16-4-8-19(9-5-16)41(3,38)39/h4-15,37H,1-3H3/t27-/m0/s1 | | Definition date: | 2017-01-10 | | Last modified: | 2017-03-31 | | Release date: | 2017-04-05 | | Identifier: | (S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol |
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 | | 88J | | Name: | (S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol | | Formula: | C27 H24 Cl N5 O | | SMILES: | c1ccc(cc1)c3c(N(C)C)nc2ccc(cc2c3Cl)C(c4ccncc4)(c5cncn5C)O | | InChi: | InChI=1S/C27H24ClN5O/c1-32(2)26-24(18-7-5-4-6-8-18)25(28)21-15-20(9-10-22(21)31-26)27(34,19-11-13-29-14-12-19)23-16-30-17-33(23)3/h4-17,34H,1-3H3/t27-/m1/s1 | | Definition date: | 2017-01-10 | | Last modified: | 2017-03-31 | | Release date: | 2017-04-05 | | Identifier: | (S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol |
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 | | 8A4 | | Name: | (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol | | Formula: | C31 H25 Cl2 N5 O2 | | SMILES: | c1cc4c(cc1C(c2ccc(cc2)Cl)(c3cncn3C)O)c(c(c(OC)n4)Cc5ccc(cc5)n6cccn6)Cl | | InChi: | InChI=1S/C31H25Cl2N5O2/c1-37-19-34-18-28(37)31(39,21-6-9-23(32)10-7-21)22-8-13-27-25(17-22)29(33)26(30(36-27)40-2)16-20-4-11-24(12-5-20)38-15-3-14-35-38/h3-15,17-19,39H,16H2,1-2H3/t31-/m1/s1 | | Definition date: | 2017-01-16 | | Last modified: | 2017-03-31 | | Release date: | 2017-04-05 | | Identifier: | (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol |
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 | | 8EM | | Name: | N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide | | Formula: | C37 H31 N7 O3 | | SMILES: | N4(Cc1ccc(cc1)c2c(cccc2)c3nnnn3)C(=Nc5ccc(cc5C4=O)N(C(c6ccccc6)=O)Cc7occc7)CCC | | InChi: | InChI=1S/C37H31N7O3/c1-2-9-34-38-33-20-19-28(43(24-29-12-8-21-47-29)36(45)27-10-4-3-5-11-27)22-32(33)37(46)44(34)23-25-15-17-26(18-16-25)30-13-6-7-14-31(30)35-39-41-42-40-35/h3-8,10-22H,2,9,23-24H2,1H3,(H,39,40,41,42) | | Definition date: | 2017-02-01 | | Last modified: | 2017-03-31 | | Release date: | 2017-04-05 | | Identifier: | N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide |
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 | | 8ES | | Name: | N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide | | Formula: | C36 H29 N7 O2 S | | SMILES: | N4(C(c3c(ccc(N(C(=O)c1cccs1)Cc2ccccc2)c3)N=C4CC)=O)Cc7ccc(c6ccccc6c5nnnn5)cc7 | | InChi: | InChI=1S/C36H29N7O2S/c1-2-33-37-31-19-18-27(42(22-24-9-4-3-5-10-24)36(45)32-13-8-20-46-32)21-30(31)35(44)43(33)23-25-14-16-26(17-15-25)28-11-6-7-12-29(28)34-38-40-41-39-34/h3-21H,2,22-23H2,1H3,(H,38,39,40,41) | | Definition date: | 2017-02-01 | | Last modified: | 2017-03-31 | | Release date: | 2017-04-05 | | Identifier: | N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide |
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 | | 5KN | | Name: | 2,4-di(morpholin-4-yl)aniline | | Formula: | C14 H21 N3 O2 | | SMILES: | c1c(N)c(cc(c1)N2CCOCC2)N3CCOCC3 | | InChi: | InChI=1S/C14H21N3O2/c15-13-2-1-12(16-3-7-18-8-4-16)11-14(13)17-5-9-19-10-6-17/h1-2,11H,3-10,15H2 | | Definition date: | 2015-10-13 | | Last modified: | 2017-03-24 | | Release date: | 2017-03-29 | | Identifier: | 2,4-di(morpholin-4-yl)aniline |
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 | | 6LJ | | Name: | 2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile | | Formula: | C24 H26 N4 | | SMILES: | C1CCN(CC1)CCCNc4c2c(cccc2)nc(c3ccccc3C#N)c4 | | InChi: | InChI=1S/C24H26N4/c25-18-19-9-2-3-10-20(19)24-17-23(21-11-4-5-12-22(21)27-24)26-13-8-16-28-14-6-1-7-15-28/h2-5,9-12,17H,1,6-8,13-16H2,(H,26,27) | | Definition date: | 2016-05-02 | | Last modified: | 2017-03-24 | | Release date: | 2017-03-29 | | Identifier: | 2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile |
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 | | 77W | | Name: | (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid | | Formula: | C25 H22 F N O3 | | SMILES: | c4c(cc3CCN(c1ccc(cc1)F)C(C)(c2ccc(cc2)[C@H]=[C@H]C(O)=O)c3c4)O | | InChi: | InChI=1S/C25H22FNO3/c1-25(19-5-2-17(3-6-19)4-13-24(29)30)23-12-11-22(28)16-18(23)14-15-27(25)21-9-7-20(26)8-10-21/h2-13,16,28H,14-15H2,1H3,(H,29,30)/b13-4+/t25-/m1/s1 | | Definition date: | 2016-09-09 | | Last modified: | 2017-03-24 | | Release date: | 2017-03-29 | | Identifier: | (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid |
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 | | 782 | | Name: | (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid | | Formula: | C28 H29 N O3 | | SMILES: | c3c(cc2CCN(C(c1ccc(cc1)[C@H]=[C@H]C(=O)O)(C)c2c3)c4ccc(cc4)C(C)C)O | | InChi: | InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+/t28-/m1/s1 | | Definition date: | 2016-09-12 | | Last modified: | 2017-03-24 | | Release date: | 2017-03-29 | | Identifier: | (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid |
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