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E1J
E1J
Name:N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide
Formula:C21 H30 N6 O3
SMILES:c21c(cc(c(c1)OCCN)OC)c(NCCCNC([C@H]=C)=O)nc(n2)N3CCCC3
InChi:InChI=1S/C21H30N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h3,13-14H,1,4-12,22H2,2H3,(H,23,28)(H,24,25,26)
Definition date:2017-11-22
Last modified:2024-09-27
Release date:2019-05-01
Identifier:N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide
E3J
E3J
Name:~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide
Formula:C13 H18 N2 O2 S
SMILES:Sc1ccccc1C(=O)NCCN2CCOCC2
InChi:InChI=1S/C13H18N2O2S/c16-13(11-3-1-2-4-12(11)18)14-5-6-15-7-9-17-10-8-15/h1-4,18H,5-10H2,(H,14,16)
Definition date:2021-12-23
Last modified:2024-09-27
Release date:2022-11-23
Identifier:~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide
E47
E47
Name:5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde
Formula:C17 H16 N4 O3
SMILES:Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23
InChi:InChI=1S/C17H16N4O3/c22-9-12-7-11(1-2-14(12)23)13-8-18-16-15(13)17(20-10-19-16)21-3-5-24-6-4-21/h1-2,7-10,23H,3-6H2,(H,18,19,20)
Definition date:2023-06-13
Last modified:2024-09-27
Release date:2023-10-18
Identifier:5-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde
E69
E69
Name:N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide
Formula:C26 H49 N11 O6
SMILES:O=C(N)C1N(C(=O)C(NC(=O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[N@H])N)CC(C)C)CCCNC(=[N@H])N)CCC1
InChi:InChI=1S/C26H49N11O6/c1-15(2)13-17(22(41)32-9-3-4-10-33-25(28)29)36-23(42)19(38)14-20(39)35-16(7-5-11-34-26(30)31)24(43)37-12-6-8-18(37)21(27)40/h15-19,38H,3-14H2,1-2H3,(H2,27,40)(H,32,41)(H,35,39)(H,36,42)(H4,28,29,33)(H4,30,31,34)/t16-,17+,18-,19-/m0/s1
Definition date:2014-05-15
Last modified:2024-09-27
Release date:2014-11-05
Identifier:N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide
E8Y
E8Y
Name:4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
Formula:C16 H12 F3 N3
SMILES:FC(F)(F)c1cc(ccc1)Nc1cccc2CN(Cc21)C#N
InChi:InChI=1S/C16H12F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h1-7,21H,8-9H2
Definition date:2021-12-06
Last modified:2024-09-27
Release date:2023-06-14
Identifier:4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
ED0
ED0
Name:4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
Formula:C16 H12 F3 N3
SMILES:FC(F)(F)c1ccccc1Nc1cccc2CN(Cc21)C#N
InChi:InChI=1S/C16H12F3N3/c17-16(18,19)13-5-1-2-6-15(13)21-14-7-3-4-11-8-22(10-20)9-12(11)14/h1-7,21H,8-9H2
Definition date:2021-12-06
Last modified:2024-09-27
Release date:2023-06-14
Identifier:4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
EFI
EFI
Name:(3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
Formula:C16 H18 F3 N3
SMILES:FC(F)(F)c1cc(ccc1)NC1CCCC2CN(CC21)C#N
InChi:InChI=1S/C16H18F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h2,4-5,7,11,14-15,21H,1,3,6,8-9H2/t11-,14+,15-/m1/s1
Definition date:2021-12-06
Last modified:2024-09-27
Release date:2023-06-14
Identifier:(3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
EGK
EGK
Name:(3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
Formula:C16 H18 F3 N3
SMILES:FC(F)(F)c1ccccc1NC1CCCC2CN(CC21)C#N
InChi:InChI=1S/C16H18F3N3/c17-16(18,19)13-5-1-2-6-15(13)21-14-7-3-4-11-8-22(10-20)9-12(11)14/h1-2,5-6,11-12,14,21H,3-4,7-9H2/t11-,12+,14-/m1/s1
Definition date:2021-12-06
Last modified:2024-09-27
Release date:2023-06-14
Identifier:(3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
EI8
EI8
Name:3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride
Formula:C23 H16 F N3 O5 S2
SMILES:C(#N)c1ccc(cc1)CN(c2cc3c(cc2)C=CNC3=O)S(c4cc(S(=O)(=O)F)ccc4)(=O)=O
InChi:InChI=1S/C23H16FN3O5S2/c24-33(29,30)20-2-1-3-21(13-20)34(31,32)27(15-17-6-4-16(14-25)5-7-17)19-9-8-18-10-11-26-23(28)22(18)12-19/h1-13H,15H2,(H,26,28)
Definition date:2019-08-14
Last modified:2024-09-27
Release date:2019-10-16
Identifier:3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride
EI9
EI9
Name:3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
Formula:C21 H16 F N3 O5 S2
SMILES:C1(=O)NC=Cc2c1cc(cc2)N(Cc3ccncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O
InChi:InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26)
Definition date:2019-08-20
Last modified:2024-09-27
Release date:2019-10-23
Identifier:3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
EIB
EIB
Name:[(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate
Formula:C24 H32 O9
SMILES:C[CH]1[CH]2[CH](CC(=CC[CH](OC(C)=O)C(=C[CH]2OC1=O)C)COC(C)=O)OC(=O)C(C)=CCO
InChi:InChI=1S/C24H32O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,15,19-22,25H,7,9,11-12H2,1-5H3/b13-8+,14-10+,18-6-/t15-,19-,20+,21+,22-/m0/s1
Synonyms:Bound form of Eupalinolide B
Definition date:2020-07-03
Last modified:2024-09-27
Release date:2022-08-24
Identifier:[(3~{S},3~{a}~{R},4~{R},6~{Z},9~{S},10~{E},11~{a}~{R})-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3~{a},4,5,8,9,11~{a}-hexahydro-3~{H}-cyclodeca[b]furan-4-yl] (~{E})-2-methyl-4-oxidanyl-but-2-enoate
EP0
EP0
Name:N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline
Formula:C17 H28 N2 O7
SMILES:O=C(O)C1N(C(=O)C(NC(=O)CC(O)C(=O)OCC)C(C)CC)CCC1
InChi:InChI=1S/C17H28N2O7/c1-4-10(3)14(15(22)19-8-6-7-11(19)16(23)24)18-13(21)9-12(20)17(25)26-5-2/h10-12,14,20H,4-9H2,1-3H3,(H,18,21)(H,23,24)/t10-,11-,12+,14-/m0/s1
Synonyms:epoxy succinyl inhibitor
Definition date:2008-03-25
Last modified:2024-09-27
Identifier:N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline
ERC
ERC
Name:8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one
Formula:C23 H28 N2 O5 S
SMILES:O=C3C=Cc1c(c(O)ccc1C(O)CNCCc2ccc(OCCCS)c(OC)c2)N3
InChi:InChI=1S/C23H28N2O5S/c1-29-21-13-15(3-7-20(21)30-11-2-12-31)9-10-24-14-19(27)16-4-6-18(26)23-17(16)5-8-22(28)25-23/h3-8,13,19,24,26-27,31H,2,9-12,14H2,1H3,(H,25,28)/t19-/m0/s1
Definition date:2010-10-25
Last modified:2024-09-27
Identifier:8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one
EXL
EXL
Name:1-Methyl-L-tryptophan
Formula:C12 H14 N2 O2
SMILES:Cn1cc(C[CH](N)C(O)=O)c2ccccc12
InChi:InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
Synonyms:(2S)-2-azanyl-3-(1-methylindol-3-yl)propanoic acid
Definition date:2020-02-14
Last modified:2024-09-27
Release date:2020-07-08
Identifier:(2~{S})-2-azanyl-3-(1-methylindol-3-yl)propanoic acid
1S6
1S6
Name:(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid
Formula:C19 H21 N3 O5 S
SMILES:O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
InChi:InChI=1S/C19H21N3O5S/c1-10-13(14(22-27-10)11-7-5-4-6-8-11)16(24)20-12(9-23)17-21-15(18(25)26)19(2,3)28-17/h4-9,12,15,17,21H,1-3H3,(H,20,24)(H,25,26)/t12-,15+,17-/m1/s1
Synonyms:Oxacillin, bound form
Definition date:2013-05-15
Last modified:2024-09-27
Release date:2013-10-09
Identifier:(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
F27
F27
Name:6-[2-(3-biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
Formula:C24 H18 N2 O4
SMILES:O=C(c1ncc(o1)c2nc(C(=O)O)ccc2)CCc4ccc(c3ccccc3)cc4
InChi:InChI=1S/C24H18N2O4/c27-21(14-11-16-9-12-18(13-10-16)17-5-2-1-3-6-17)23-25-15-22(30-23)19-7-4-8-20(26-19)24(28)29/h1-10,12-13,15H,11,14H2,(H,28,29)
Synonyms:6-(2-(3-(biphenyl-4-yl)propanoyl)oxazol-5-yl)picolinate
Definition date:2009-10-20
Last modified:2024-09-27
Identifier:6-{2-[3-(biphenyl-4-yl)propanoyl]-1,3-oxazol-5-yl}pyridine-2-carboxylic acid
F2C
F2C
Name:6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
Formula:C22 H22 N2 O4
SMILES:O=C(c1ncc(o1)c2nc(C(=O)O)ccc2)CCCCCCc3ccccc3
InChi:InChI=1S/C22H22N2O4/c25-19(14-7-2-1-4-9-16-10-5-3-6-11-16)21-23-15-20(28-21)17-12-8-13-18(24-17)22(26)27/h3,5-6,8,10-13,15H,1-2,4,7,9,14H2,(H,26,27)
Synonyms:6-(2-(7-phenylheptanoyl)oxazol-5-yl)picolinate
Definition date:2009-10-14
Last modified:2024-09-27
Identifier:6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
1Z0
1Z0
Name:N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6-carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolinamide
Formula:C29 H35 N7 O5 S
SMILES:O=C(N1CCCC1C(=O)NC(C(=O)c2nc3ccc(cc3s2)C(=O)O)CCCNC(=[N@H])N)C(NC)Cc4ccccc4
InChi:InChI=1S/C29H35N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1
Synonyms:RWJ-51438
Definition date:2008-08-15
Last modified:2024-09-27
Identifier:N-methyl-D-phenylalanyl-N-[(2S)-5-carbamimidamido-1-(6-carboxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-L-prolinamide
1ZG
1ZG
Name:N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(oxido)phosphanyl]-2-phenylethyl}-L-prolinamide
Formula:C22 H32 N3 O8 P
SMILES:O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2
InChi:InChI=1S/C22H32N3O8P/c1-14(2)20(23-17(26)10-11-19(27)28)22(30)25-12-6-9-16(25)21(29)24-18(34(31,32)33)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18,20H,6,9-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)(H2,31,32,33)/t16-,18+,20-/m0/s1
Definition date:2008-08-25
Last modified:2024-09-27
Identifier:N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-2-phenyl-1-phosphonoethyl]-L-prolinamide
F6K
F6K
Name:Homosalinosporamide A - bound form
Formula:C16 H24 Cl N O4
SMILES:C[C]1(O)[CH](CCCCl)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2
InChi:InChI=1S/C16H24ClNO4/c1-15(22)12(8-5-9-17)14(21)18-16(15,10-19)13(20)11-6-3-2-4-7-11/h3,6,10-13,20,22H,2,4-5,7-9H2,1H3,(H,18,21)/t11-,12+,13+,15+,16-/m1/s1
Definition date:2018-06-02
Last modified:2024-09-27
Release date:2018-08-01
Identifier:(2~{R},3~{S},4~{R})-4-(3-chloranylpropyl)-2-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-oxidanyl-methyl]-3-methyl-3-oxidanyl-5-oxidanylidene-pyrrolidine-2-carbaldehyde
FBQ
FBQ
Name:1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL
Formula:C20 H18 F4 N2 O2 S
SMILES:FC(F)(F)C(O)(O)c1cccc(c1)CSCc2c(c3c(F)cccc3nc2C)N
InChi:InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)
Synonyms:4-AMINO-5-FLUORO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHIOMETHYL)QUINOLINE
Definition date:2001-04-24
Last modified:2024-09-27
Identifier:1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol
0WN
0WN
Name:N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide
Formula:C24 H27 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)CCCN(C)C
InChi:InChI=1S/C24H27ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h5-6,10-12,14,16H,3-4,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/t16-/m0/s1
Synonyms:Afatinib, bound form
Definition date:2012-07-27
Last modified:2024-09-27
Release date:2012-08-24
Identifier:N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide
0WO
0WO
Name:(2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo xylic acid
Formula:C19 H21 N3 O6 S
SMILES:O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
InChi:InChI=1S/C19H21N3O6S/c1-9-11(12(22-28-9)10-7-5-4-6-8-10)15(23)20-13(17(24)25)16-21-14(18(26)27)19(2,3)29-16/h4-8,13-14,16,21H,1-3H3,(H,20,23)(H,24,25)(H,26,27)/t13-,14-,16+/m0/s1
Synonyms:Oxacillin, hydroxylated form
Definition date:2012-07-27
Last modified:2024-09-27
Identifier:(2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
0Y8
0Y8
Name:(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
Formula:C14 H13 Br N2 O3
SMILES:O=C(O)C3NCC(Oc1nccc2c1cc(Br)cc2)C3
InChi:InChI=1S/C14H13BrN2O3/c15-9-2-1-8-3-4-16-13(11(8)5-9)20-10-6-12(14(18)19)17-7-10/h1-5,10,12,17H,6-7H2,(H,18,19)/t10-,12+/m1/s1
Definition date:2012-09-12
Last modified:2024-09-27
Release date:2012-12-07
Identifier:(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
0ZJ
0ZJ
Name:N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide
Formula:C23 H36 Cl N6 O4 S
SMILES:O=C(NC(CCCNC(=[NH2+])N)C(O)CCl)C2N(C(=O)C(NC(=O)CS)Cc1ccccc1)CCC2
InChi:InChI=1S/C23H35ClN6O4S/c24-13-19(31)16(8-4-10-27-23(25)26)29-21(33)18-9-5-11-30(18)22(34)17(28-20(32)14-35)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,31,35H,4-5,8-14H2,(H,28,32)(H,29,33)(H4,25,26,27)/p+1/t16-,17+,18-,19+/m0/s1
Synonyms:ATA-FPR-CH2Cl
Definition date:2008-08-05
Last modified:2024-09-27
Identifier:N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide

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