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    N H O O N HN NH 2
    03K
    Name:N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide
    Formula:C14 H14 N4 O2
    SMILES:O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)N)cc3
    InChi:InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)
    Definition date:2011-04-05
    Last modified:2013-04-26
    Release date:2013-05-01
    Identifier:N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide
    S N H O Cl Cl Cl OH O
    03L
    Name:2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid
    Formula:C21 H14 Cl3 N O3 S
    SMILES:Clc3cc(Cl)ccc3Sc1cccc(Cl)c1CNC(=O)c2ccccc2C(=O)O
    InChi:InChI=1S/C21H14Cl3NO3S/c22-12-8-9-19(17(24)10-12)29-18-7-3-6-16(23)15(18)11-25-20(26)13-4-1-2-5-14(13)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28)
    Definition date:2011-08-18
    Last modified:2012-03-30
    Identifier:2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid
    Cl CH 3 F F O O N N H N H
    03M
    Name:(5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
    Formula:C20 H14 Cl F2 N3 O2
    SMILES:Clc1ccc2c(c1C)ncc2/C=C3/C(=O)N(C(=O)N3)Cc4cc(F)c(F)cc4
    InChi:InChI=1S/C20H14ClF2N3O2/c1-10-14(21)4-3-13-12(8-24-18(10)13)7-17-19(27)26(20(28)25-17)9-11-2-5-15(22)16(23)6-11/h2-8,24H,9H2,1H3,(H,25,28)/b17-7-
    Definition date:2011-10-04
    Last modified:2012-06-22
    Identifier:(5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
    H 2 N N NH 2 NH
    03N
    Name:4-(aminomethyl)piperidine-1-carboximidamide
    Formula:C7 H16 N4
    SMILES:[N@H]=C(N)N1CCC(CN)CC1
    InChi:InChI=1S/C7H16N4/c8-5-6-1-3-11(4-2-6)7(9)10/h6H,1-5,8H2,(H3,9,10)
    Definition date:2011-09-30
    Last modified:2012-01-13
    Identifier:4-(aminomethyl)piperidine-1-carboximidamide
    HO O H 3 C N H N NH N O N H NH 2
    03O
    Name:4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid
    Formula:C15 H18 N6 O3
    SMILES:O=C(O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C
    InChi:InChI=1S/C15H18N6O3/c1-21-10(6-17-9-4-2-8(3-5-9)14(23)24)7-18-12-11(21)13(22)20-15(16)19-12/h2-5,10,17H,6-7H2,1H3,(H,23,24)(H4,16,18,19,20,22)/t10-/m0/s1
    Synonyms:5-methyl tetrahydropteroic acid
    Definition date:2011-11-04
    Last modified:2011-11-11
    Identifier:4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid
    O Cl N H N N O OH H 3 C N H N H 3 C F F F
    03P
    Name:N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
    Formula:C26 H25 Cl F3 N5 O3
    SMILES:FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CC(O)(C)C)ccc4
    InChi:InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)
    Synonyms:TAK-285
    Definition date:2010-11-30
    Last modified:2011-07-31
    Identifier:N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
    O N F F F Cl O N HO N N NH
    03Q
    Name:2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
    Formula:C22 H19 Cl F3 N5 O3
    SMILES:FC(F)(F)c4cc(Oc1ncc(cc1Cl)Nc2ncnc3c2n(cc3)CCOCCO)ccc4
    InChi:InChI=1S/C22H19ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-5,10-13,32H,6-9H2,(H,28,29,30)
    Definition date:2010-11-30
    Last modified:2011-06-04
    Identifier:2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
    H 3 C O OH NH NH 2 NH N O F O F
    03R
    Name:2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC ACID
    Formula:C29 H26 F2 N4 O4
    SMILES:O=C(O)c4c(Oc2nc(Oc1cc(C(=[N@H])N)ccc1)c(F)c(c2F)NC(C)CCc3ccccc3)cccc4
    InChi:InChI=1S/C29H26F2N4O4/c1-17(14-15-18-8-3-2-4-9-18)34-25-23(30)27(38-20-11-7-10-19(16-20)26(32)33)35-28(24(25)31)39-22-13-6-5-12-21(22)29(36)37/h2-13,16-17H,14-15H2,1H3,(H3,32,33)(H,34,35)(H,36,37)/t17-/m0/s1
    Definition date:2005-08-01
    Last modified:2011-06-04
    Identifier:2-{[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-{[(1S)-1-methyl-3-phenylpropyl]amino}pyridin-2-yl]oxy}benzoic acid
    S O O CH 3 HO
    03S
    Name:methanesulfonic acid
    Formula:C H4 O3 S
    SMILES:O=S(=O)(O)C
    InChi:InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)
    Definition date:2011-09-30
    Last modified:2012-01-13
    Identifier:methanesulfonic acid
    NH 2 S O S O
    03T
    Name:1-benzothiophene-2-sulfonamide
    Formula:C8 H7 N O2 S2
    SMILES:O=S(=O)(c2sc1ccccc1c2)N
    InChi:InChI=1S/C8H7NO2S2/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H2,9,10,11)
    Definition date:2011-10-05
    Last modified:2011-10-14
    Identifier:1-benzothiophene-2-sulfonamide
    CH 3 HO N O N H CH 3 O O F
    03U
    Name:methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate
    Formula:C20 H17 F N2 O4
    SMILES:O=C(Nc1cc(c(cc1)c2ccc(F)cc2)C(=O)OC)C(/C#N)=C(\O)CC
    InChi:InChI=1S/C20H17FN2O4/c1-3-18(24)17(11-22)19(25)23-14-8-9-15(16(10-14)20(26)27-2)12-4-6-13(21)7-5-12/h4-10,24H,3H2,1-2H3,(H,23,25)/b18-17-
    Definition date:2011-10-05
    Last modified:2011-11-11
    Identifier:methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate
    OH
    03V
    Name:naphthalen-2-ol
    Formula:C10 H8 O
    SMILES:Oc2ccc1c(cccc1)c2
    InChi:InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
    Synonyms:2-Naphtol
    Definition date:2011-10-10
    Last modified:2020-06-17
    Identifier:naphthalen-2-ol
    OH OH HO OH
    03W
    Name:(2R)-propane-1,1,2,3-tetrol
    Formula:C3 H8 O4
    SMILES:OCC(O)C(O)O
    InChi:InChI=1S/C3H8O4/c4-1-2(5)3(6)7/h2-7H,1H2/t2-/m1/s1
    Definition date:2011-10-11
    Last modified:2011-10-21
    Identifier:(2R)-propane-1,1,2,3-tetrol
    NH O CH 3 O F O O CH 3 N N N H 3 C H 3 C O
    03X
    Name:N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
    Formula:C29 H25 F N4 O5
    SMILES:Fc3c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C=5C)C
    InChi:InChI=1S/C29H25FN4O5/c1-17-27(29(36)34(33(17)2)19-8-6-5-7-9-19)28(35)32-18-10-11-24(21(30)14-18)39-23-12-13-31-22-16-26(38-4)25(37-3)15-20(22)23/h5-16H,1-4H3,(H,32,35)
    Definition date:2011-10-13
    Last modified:2012-02-17
    Identifier:N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
    H 3 C NH 2 O SH HO
    03Y
    Name:2-methyl-L-cysteine
    Formula:C4 H9 N O2 S
    SMILES:O=C(O)C(N)(C)CS
    InChi:InChI=1S/C4H9NO2S/c1-4(5,2-8)3(6)7/h8H,2,5H2,1H3,(H,6,7)/t4-/m0/s1
    Definition date:2011-05-04
    Last modified:2011-08-19
    Identifier:2-methyl-L-cysteine
    NH 2 O N H S O NH 2 S O N
    03Z
    Name:4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
    Formula:C16 H14 N4 O3 S2
    SMILES:O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)c2ccccc2)N)cc3
    InChi:InChI=1S/C16H14N4O3S2/c17-15-14(13(21)10-4-2-1-3-5-10)24-16(20-15)19-11-6-8-12(9-7-11)25(18,22)23/h1-9H,17H2,(H,19,20)(H2,18,22,23)
    Definition date:2011-03-29
    Last modified:2012-10-26
    Release date:2012-10-26
    Identifier:4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
    CH 3 O O OH O
    040
    Name:4-(2-methylphenyl)-2,4-dioxobutanoic acid
    Formula:C11 H10 O4
    SMILES:O=C(c1ccccc1C)CC(=O)C(=O)O
    InChi:InChI=1S/C11H10O4/c1-7-4-2-3-5-8(7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)
    Definition date:2011-06-06
    Last modified:2012-11-02
    Release date:2012-11-02
    Identifier:4-(2-methylphenyl)-2,4-dioxobutanoic acid
    CH 2 HO F OH N O
    041
    Name:2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL
    Formula:C15 H10 F N O3
    SMILES:Fc3c(O)ccc(c1nc2cc(O)cc(c2o1)\C=C)c3
    InChi:InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
    Definition date:2004-08-19
    Last modified:2011-06-04
    Identifier:7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol
    H 3 C O O O CH 3 H 3 C OH HN OH O NH O O H 3 C
    042
    Name:N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-THREONYL-L-ISOLEUCINE
    Formula:C16 H26 N2 O8
    SMILES:O=C(NC(C(=O)NC(C(=O)O)C(C)CC)C(O)C)C1OC1C(=O)OCC
    InChi:InChI=1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1
    Synonyms:CA042
    Definition date:2006-01-04
    Last modified:2020-05-26
    Identifier:N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-threonyl-L-isoleucine
    O OH O O Br
    043
    Name:4-(3-bromophenyl)-2,4-dioxobutanoic acid
    Formula:C10 H7 Br O4
    SMILES:O=C(c1cc(Br)ccc1)CC(=O)C(=O)O
    InChi:InChI=1S/C10H7BrO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
    Definition date:2011-06-06
    Last modified:2012-11-02
    Release date:2012-11-02
    Identifier:4-(3-bromophenyl)-2,4-dioxobutanoic acid
    O N N O F CH 3 CH 3 HO O CH 3 O N HN
    044
    Name:N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
    Formula:C30 H27 F N4 O5
    SMILES:Fc3c(Oc1c2ccc(OC)cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C=5C)CC(O)C
    InChi:InChI=1S/C30H27FN4O5/c1-18(36)17-34-19(2)28(30(38)35(34)21-7-5-4-6-8-21)29(37)33-20-9-12-27(24(31)15-20)40-26-13-14-32-25-16-22(39-3)10-11-23(25)26/h4-16,18,36H,17H2,1-3H3,(H,33,37)/t18-/m1/s1
    Definition date:2011-10-14
    Last modified:2012-02-17
    Identifier:N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
    O HO OH O O OH HO HO OH O OH O OH HO HO HO
    045
    Name:beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside
    Formula:C18 H32 O16
    SMILES:O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)COC3(OC(CO)C(O)C3O)CO)CO
    InChi:InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1
    Synonyms:6-KESTOSE
    Definition date:2011-11-04
    Last modified:2020-07-17
    Identifier:beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside
    O O N N N H H 3 C N N CH 3 N H F F F O N
    046
    Name:5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
    Formula:C28 H30 F3 N7 O3
    SMILES:O=C(Nc5ncnc(Oc1cc4c(cc1)N(C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CC3)C)CC4)c5)C
    InChi:InChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)
    Definition date:2011-11-10
    Last modified:2012-06-29
    Identifier:5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
    H 3 C N N H
    047
    Name:1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE
    Formula:C23 H28 N2
    SMILES:c1cccc2c1c(cn2c3ccc(cc3)C)CNCC4CCCCC4
    InChi:InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3
    Definition date:2007-04-19
    Last modified:2011-06-04
    Identifier:1-cyclohexyl-N-{[1-(4-methylphenyl)-1H-indol-3-yl]methyl}methanamine
    NH N H O F O
    048
    Name:N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide
    Formula:C24 H21 F N2 O2
    SMILES:Fc2ccc(cc2NC(=O)c1ccccc1)Nc4cc3c(C(=O)CCCC3)cc4
    InChi:InChI=1S/C24H21FN2O2/c25-21-13-11-19(15-22(21)27-24(29)16-6-2-1-3-7-16)26-18-10-12-20-17(14-18)8-4-5-9-23(20)28/h1-3,6-7,10-15,26H,4-5,8-9H2,(H,27,29)
    Definition date:2011-12-14
    Last modified:2012-11-02
    Release date:2012-11-02
    Identifier:N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide
    168889
    PDB entries from 2020-09-16