 | | 707 | | Name: | N-(3-bromo-4-methoxybenzoyl)-beta-alanine | | Formula: | C11 H12 Br N O4 | | SMILES: | O=C(O)CCNC(c1cc(c(OC)cc1)Br)=O | | InChi: | InChI=1S/C11H12BrNO4/c1-17-9-3-2-7(6-8(9)12)11(16)13-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,15) | | Definition date: | 2015-09-11 | | Last modified: | 2024-09-27 | | Release date: | 2016-02-24 | | Identifier: | N-(3-bromo-4-methoxybenzoyl)-beta-alanine |
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 | | 70I | | Name: | 1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one | | Formula: | C29 H28 Cl2 F N11 O2 | | SMILES: | FC1CN(CCCC(=O)N2CCN(CC2)c3ncc4ncnc(Nc5cc(Cl)c(Oc6ccn7ncnc7c6)c(Cl)c5)c4n3)C1 | | InChi: | InChI=1S/C29H28Cl2FN11O2/c30-21-10-19(11-22(31)27(21)45-20-3-5-43-24(12-20)35-17-37-43)38-28-26-23(34-16-36-28)13-33-29(39-26)42-8-6-41(7-9-42)25(44)2-1-4-40-14-18(32)15-40/h3,5,10-13,16-18H,1-2,4,6-9,14-15H2,(H,34,36,38) | | Definition date: | 2021-08-03 | | Last modified: | 2024-09-27 | | Release date: | 2022-07-27 | | Identifier: | 1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one |
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 | | 716 | | Name: | 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMIDE | | Formula: | C22 H27 Cl N6 O4 S | | SMILES: | O=C(c1nccs1)C(NC(=O)C(NC(=O)C(=O)c2cccc(Cl)c2)C(C)C)CCCNC(=[N@H])N | | InChi: | InChI=1S/C22H27ClN6O4S/c1-12(2)16(29-20(33)17(30)13-5-3-6-14(23)11-13)19(32)28-15(7-4-8-27-22(24)25)18(31)21-26-9-10-34-21/h3,5-6,9-12,15-16H,4,7-8H2,1-2H3,(H,28,32)(H,29,33)(H4,24,25,27)/t15-,16-/m0/s1 | | Definition date: | 2005-05-18 | | Last modified: | 2024-09-27 | | Identifier: | N-[(1S)-1-{[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-2-(3-chlorophenyl)-2-oxoacetamide |
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 | | 71D | | Name: | (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanami
de | | Formula: | C22 H25 Cl N6 O2 | | SMILES: | c3nc(c1c(n(CCOC)c(c1c2ccc(Cl)cc2)CC(C#N)C(NC(C)C)=O)n3)N | | InChi: | InChI=1S/C22H25ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,12-13,15H,8-10H2,1-3H3,(H,28,30)(H2,25,26,27)/t15-/m1/s1 | | Synonyms: | Rao-IV-151, bound form | | Definition date: | 2016-08-10 | | Last modified: | 2024-09-27 | | Release date: | 2017-08-16 | | Identifier: | (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide |
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 | | 72F | | Name: | N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide | | Formula: | C31 H27 F3 N6 O3 | | SMILES: | c4(C#Cc1c(ccc(c1)NC(=O)c2cccc(c2)C(F)(F)F)C)c3cncnc3n(CCOC)c4CC(C#N)C(=O)NC | | InChi: | InChI=1S/C31H27F3N6O3/c1-19-7-9-24(39-30(42)21-5-4-6-23(13-21)31(32,33)34)14-20(19)8-10-25-26-17-37-18-38-28(26)40(11-12-43-3)27(25)15-22(16-35)29(41)36-2/h4-7,9,13-14,17-18,22H,11-12,15H2,1-3H3,(H,36,41)(H,39,42)/t22-/m0/s1 | | Synonyms: | N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor, bound form | | Definition date: | 2016-08-15 | | Last modified: | 2024-09-27 | | Release date: | 2017-08-16 | | Identifier: | N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide |
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 | | 72R | | Name: | 5-fluoranyl-1~{H}-indole-2,3-dione | | Formula: | C8 H4 F N O2 | | SMILES: | Fc1ccc2NC(=O)C(=O)c2c1 | | InChi: | InChI=1S/C8H4FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12) | | Definition date: | 2016-08-18 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | 5-fluoranyl-1~{H}-indole-2,3-dione |
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 | | 72S | | Name: | 7-methyl-1~{H}-indole-2,3-dione | | Formula: | C9 H7 N O2 | | SMILES: | Cc1cccc2C(=O)C(=O)Nc12 | | InChi: | InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12) | | Definition date: | 2016-08-18 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | 7-methyl-1~{H}-indole-2,3-dione |
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 | | 72T | | Name: | 7-(trifluoromethyl)-1~{H}-indole-2,3-dione | | Formula: | C9 H4 F3 N O2 | | SMILES: | FC(F)(F)c1cccc2C(=O)C(=O)Nc12 | | InChi: | InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15) | | Definition date: | 2016-08-18 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | 7-(trifluoromethyl)-1~{H}-indole-2,3-dione |
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 | | 72U | | Name: | methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate | | Formula: | C10 H7 N O4 | | SMILES: | COC(=O)c1cccc2C(=O)C(=O)Nc12 | | InChi: | InChI=1S/C10H7NO4/c1-15-10(14)6-4-2-3-5-7(6)11-9(13)8(5)12/h2-4H,1H3,(H,11,12,13) | | Definition date: | 2016-08-18 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate |
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 | | 72V | | Name: | 1-methylindole-2,3-dione | | Formula: | C9 H7 N O2 | | SMILES: | CN1C(=O)C(=O)c2ccccc12 | | InChi: | InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3 | | Definition date: | 2016-08-18 | | Last modified: | 2024-09-27 | | Release date: | 2017-03-15 | | Identifier: | 1-methylindole-2,3-dione |
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 | | 737 | | Name: | N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO-5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN-1-YL}-ACETAMIDE | | Formula: | C32 H33 N9 O3 S | | SMILES: | O=C(c1nccs1)C(NC(=O)CN4C(=NC=C(NCc3c2ncccc2ccc3)C4=O)c5cccc(c5)C)CCCNC(=[N@H])N | | InChi: | InChI=1S/C32H33N9O3S/c1-20-6-2-8-22(16-20)29-39-18-25(38-17-23-9-3-7-21-10-4-12-35-27(21)23)31(44)41(29)19-26(42)40-24(11-5-13-37-32(33)34)28(43)30-36-14-15-45-30/h2-4,6-10,12,14-16,18,24,38H,5,11,13,17,19H2,1H3,(H,40,42)(H4,33,34,37)/t24-/m0/s1 | | Definition date: | 2005-07-27 | | Last modified: | 2024-09-27 | | Identifier: | N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3-methylphenyl)-6-oxo-5-[(quinolin-8-ylmethyl)amino]pyrimidin-1(6H)-yl]acetamide |
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 | | 73D | | Name: | 1-ethylindole-2,3-dione | | Formula: | C10 H9 N O2 | | SMILES: | CCN1C(=O)C(=O)c2ccccc12 | | InChi: | InChI=1S/C10H9NO2/c1-2-11-8-6-4-3-5-7(8)9(12)10(11)13/h3-6H,2H2,1H3 | | Definition date: | 2016-08-19 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | 1-ethylindole-2,3-dione |
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 | | 73F | | Name: | 1-(2-phenylethyl)indole-2,3-dione | | Formula: | C16 H13 N O2 | | SMILES: | O=C1N(CCc2ccccc2)c3ccccc3C1=O | | InChi: | InChI=1S/C16H13NO2/c18-15-13-8-4-5-9-14(13)17(16(15)19)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2 | | Definition date: | 2016-08-19 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | 1-(2-phenylethyl)indole-2,3-dione |
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 | | 73G | | Name: | butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate | | Formula: | C14 H15 N O4 | | SMILES: | CCCCOC(=O)CN1C(=O)C(=O)c2ccccc12 | | InChi: | InChI=1S/C14H15NO4/c1-2-3-8-19-12(16)9-15-11-7-5-4-6-10(11)13(17)14(15)18/h4-7H,2-3,8-9H2,1H3 | | Definition date: | 2016-08-19 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate |
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 | | 73H | | Name: | 5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione | | Formula: | C16 H12 F N O2 | | SMILES: | Fc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1 | | InChi: | InChI=1S/C16H12FNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2 | | Definition date: | 2016-08-19 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | 5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione |
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 | | 73N | | Name: | (2~{S})-5-carbamimidamido-2-(carboxyamino)pentanoic acid | | Formula: | C7 H14 N4 O4 | | SMILES: | NC(=N)NCCC[CH](NC(O)=O)C(O)=O | | InChi: | InChI=1S/C7H14N4O4/c8-6(9)10-3-1-2-4(5(12)13)11-7(14)15/h4,11H,1-3H2,(H,12,13)(H,14,15)(H4,8,9,10)/t4-/m0/s1 | | Definition date: | 2016-08-19 | | Last modified: | 2024-09-27 | | Release date: | 2016-09-21 | | Identifier: | (2~{S})-5-carbamimidamido-2-(carboxyamino)pentanoic acid |
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 | | 73O | | Name: | (2~{S})-2-azanyl-4-(4-hydroxyphenyl)butanoic acid | | Formula: | C10 H13 N O3 | | SMILES: | N[CH](CCc1ccc(O)cc1)C(O)=O | | InChi: | InChI=1S/C10H13NO3/c11-9(10(13)14)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,9,12H,3,6,11H2,(H,13,14)/t9-/m0/s1 | | Definition date: | 2016-08-19 | | Last modified: | 2024-09-27 | | Release date: | 2016-09-21 | | Identifier: | (2~{S})-2-azanyl-4-(4-hydroxyphenyl)butanoic acid |
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 | | 73P | | Name: | (2~{S})-6-azanyl-2-(carboxyamino)hexanoic acid | | Formula: | C7 H14 N2 O4 | | SMILES: | NCCCC[CH](NC(O)=O)C(O)=O | | InChi: | InChI=1S/C7H14N2O4/c8-4-2-1-3-5(6(10)11)9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1 | | Definition date: | 2016-08-19 | | Last modified: | 2024-09-27 | | Release date: | 2016-09-21 | | Identifier: | (2~{S})-6-azanyl-2-(carboxyamino)hexanoic acid |
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 | | 73V | | Name: | BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE | | Formula: | C25 H35 N3 O6 | | SMILES: | O=C(NC(C(=O)N2C(C(=O)OCc1ccccc1)CCC2)C(C)CC)C3OC3C(=O)NCCC | | InChi: | InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1 | | Synonyms: | CA073 | | Definition date: | 2006-01-04 | | Last modified: | 2024-09-27 | | Identifier: | benzyl N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate |
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 | | IAE | | Name: | (2S)-2-azanyl-4-[4-(trifluoromethyl)phenyl]butanoic acid | | Formula: | C11 H12 F3 N O2 | | SMILES: | N[CH](CCc1ccc(cc1)C(F)(F)F)C(O)=O | | InChi: | InChI=1S/C11H12F3NO2/c12-11(13,14)8-4-1-7(2-5-8)3-6-9(15)10(16)17/h1-2,4-5,9H,3,6,15H2,(H,16,17)/t9-/m0/s1 | | Definition date: | 2022-06-23 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-26 | | Identifier: | (2~{S})-2-azanyl-4-[4-(trifluoromethyl)phenyl]butanoic acid |
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 | | IAM | | Name: | 4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE | | Formula: | C13 H20 N2 O2 | | SMILES: | O=C(O)C(N)Cc1ccc(cc1)CNC(C)C | | InChi: | InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1 | | Definition date: | 2004-11-19 | | Last modified: | 2024-09-27 | | Identifier: | 4-{[(1-methylethyl)amino]methyl}-L-phenylalanine |
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 | | IAN | | Name: | methyl hydrogen (R)-[(R)-methoxy(phenyl)methyl]phosphonate | | Formula: | C9 H13 O4 P | | SMILES: | O=P(O)(OC)C(OC)c1ccccc1 | | InChi: | InChI=1S/C9H13O4P/c1-12-9(14(10,11)13-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,10,11)/t9-/m1/s1 | | Definition date: | 2011-03-29 | | Last modified: | 2024-09-27 | | Identifier: | methyl hydrogen (R)-[(R)-methoxy(phenyl)methyl]phosphonate |
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 | | IAP | | Name: | 4-IODO-ACETAMIDO PHENYLBORONIC ACID | | Formula: | C8 H9 B I N O3 | | SMILES: | ICC(=O)Nc1cc(B(O)O)ccc1 | | InChi: | InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12) | | Definition date: | 2001-10-29 | | Last modified: | 2024-09-27 | | Identifier: | {3-[(iodoacetyl)amino]phenyl}boronic acid |
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 | | IAQ | | Name: | (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide | | Formula: | C24 H25 F N6 O | | SMILES: | O=C(C=C/CN(C)C)N(c2c(F)cc1nc(c3cncn3c1c2)Nc4ccccc4C)C | | InChi: | InChI=1S/C24H25FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b10-7- | | Definition date: | 2011-08-09 | | Last modified: | 2024-09-27 | | Identifier: | (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide |
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 | | IAR | | Name: | (2E)-5-[(diaminomethylidene)amino]-2-iminopentanoic acid | | Formula: | C6 H12 N4 O2 | | SMILES: | O=C(O)C(=[N@H])CCCNC(=[N@H])N | | InChi: | InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)/b7-4+ | | Definition date: | 2010-07-20 | | Last modified: | 2024-09-27 | | Identifier: | (2E)-5-carbamimidamido-2-iminopentanoic acid |
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