 | | A1IFL | | Name: | (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide | | Formula: | C36 H57 N5 O10 | | SMILES: | COc1ccc(C[CH](NC(=O)[CH](CCO)NC(=O)CN2CCOCC2)C(=O)N[CH](CC3CCCCC3)[C]4(O)O[CH](C)[CH](NC[C]4(C)O)C=O)cc1 | | InChi: | InChI=1S/C36H57N5O10/c1-24-30(22-43)37-23-35(2,47)36(48,51-24)31(20-25-7-5-4-6-8-25)40-34(46)29(19-26-9-11-27(49-3)12-10-26)39-33(45)28(13-16-42)38-32(44)21-41-14-17-50-18-15-41/h9-12,22,24-25,28-31,37,42,47-48H,4-8,13-21,23H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/t24-,28+,29+,30-,31+,35-,36+/m1/s1 | | Synonyms: | epoxyketone inhibitor 42 | | Definition date: | 2024-06-24 | | Last modified: | 2024-09-27 | | Release date: | 2024-07-10 | | Identifier: | (2~{S})-~{N}-[(2~{S})-1-[[(1~{S})-2-cyclohexyl-1-[(2~{R},3~{S},6~{R},7~{S})-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide |
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 | | 9GI | | Name: | benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name) | | Formula: | C33 H51 N5 O7 | | SMILES: | CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NN(CC1CCNC1=O)C(=O)CC | | InChi: | InChI=1S/C33H51N5O7/c1-6-27(39)38(20-25-17-18-34-29(25)40)37-30(41)26(19-23-13-9-7-10-14-23)35-31(42)28(22(2)45-33(3,4)5)36-32(43)44-21-24-15-11-8-12-16-24/h8,11-12,15-16,22-23,25-26,28H,6-7,9-10,13-14,17-21H2,1-5H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t22-,25+,26+,28+/m1/s1 | | Definition date: | 2021-10-13 | | Last modified: | 2024-09-27 | | Release date: | 2023-04-12 | | Identifier: | benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name) |
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 | | U0R | | Name: | 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde | | Formula: | C13 H8 Br2 Cl N O2 | | SMILES: | O=Cc1ncc(Br)cc1OCc1cc(Br)ccc1Cl | | InChi: | InChI=1S/C13H8Br2ClNO2/c14-9-1-2-11(16)8(3-9)7-19-13-4-10(15)5-17-12(13)6-18/h1-6H,7H2 | | Definition date: | 2022-08-01 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-05 | | Identifier: | 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde |
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 | | 9GU | | Name: | (1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone | | Formula: | C14 H14 F3 N5 O | | SMILES: | C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3 | | InChi: | InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2 | | Definition date: | 2018-04-20 | | Last modified: | 2024-09-27 | | Release date: | 2018-11-21 | | Identifier: | (1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone |
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 | | U0Y | | Name: | 1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one | | Formula: | C14 H18 N2 O2 | | SMILES: | N2(CCN(C(c1ccc(cc1)C)=O)CC2)C(C)=O | | InChi: | InChI=1S/C14H18N2O2/c1-11-3-5-13(6-4-11)14(18)16-9-7-15(8-10-16)12(2)17/h3-6H,7-10H2,1-2H3 | | Definition date: | 2020-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-15 | | Identifier: | 1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one |
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 | | A1IJ4 | | Name: | 4-[3-(aminomethyl)phenoxy]butylcarbamic acid | | Formula: | C12 H18 N2 O3 | | SMILES: | NCc1cccc(OCCCCNC(O)=O)c1 | | InChi: | InChI=1S/C12H18N2O3/c13-9-10-4-3-5-11(8-10)17-7-2-1-6-14-12(15)16/h3-5,8,14H,1-2,6-7,9,13H2,(H,15,16) | | Definition date: | 2024-08-06 | | Last modified: | 2024-09-27 | | Release date: | 2024-08-14 | | Identifier: | 4-[3-(aminomethyl)phenoxy]butylcarbamic acid |
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 | | 9HA | | Name: | benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) | | Formula: | C30 H47 N5 O7 | | SMILES: | CC(=O)N(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC1CCCCC1 | | InChi: | InChI=1S/C30H47N5O7/c1-20(42-30(3,4)5)26(33-29(40)41-19-23-14-10-7-11-15-23)28(39)32-24(18-22-12-8-6-9-13-22)27(38)34-35(21(2)36)17-16-25(31)37/h7,10-11,14-15,20,22,24,26H,6,8-9,12-13,16-19H2,1-5H3,(H2,31,37)(H,32,39)(H,33,40)(H,34,38)/t20-,24+,26+/m1/s1 | | Definition date: | 2021-10-13 | | Last modified: | 2024-09-27 | | Release date: | 2023-04-12 | | Identifier: | benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) |
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 | | A1IJM | | Name: | 2-[4-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]phenoxy]-~{N}-methyl-ethanamide | | Formula: | C14 H16 N2 O4 | | SMILES: | CNC(=O)COc1ccc(cc1)[CH]2CCC(=O)NC2=O | | InChi: | InChI=1S/C14H16N2O4/c1-15-13(18)8-20-10-4-2-9(3-5-10)11-6-7-12(17)16-14(11)19/h2-5,11H,6-8H2,1H3,(H,15,18)(H,16,17,19)/t11-/m1/s1 | | Definition date: | 2024-08-01 | | Last modified: | 2024-09-27 | | Release date: | 2024-10-02 | | Identifier: | 2-[4-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]phenoxy]-~{N}-methyl-ethanamide |
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 | | 9HC | | Name: | [4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate | | Formula: | C16 H15 Br N O6 P | | SMILES: | Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O | | InChi: | InChI=1S/C16H17BrNO6P/c1-10-16(20)14(12(8-18-10)9-24-25(21,22)23)6-7-15(19)11-2-4-13(17)5-3-11/h2-5,8,20H,6-7,9H2,1H3,(H2,21,22,23)/p-2 | | Definition date: | 2015-12-17 | | Last modified: | 2024-09-27 | | Release date: | 2016-03-02 | | Identifier: | [4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate |
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 | | U1A | | Name: | 1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one | | Formula: | C13 H18 N2 O3 S | | SMILES: | N1(CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C | | InChi: | InChI=1S/C13H18N2O3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-14(8-10-15)12(2)16/h3-6H,7-10H2,1-2H3 | | Definition date: | 2020-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-15 | | Identifier: | 1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
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 | | U1B | | Name: | 4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde | | Formula: | C12 H14 N2 O4 | | SMILES: | O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O | | InChi: | InChI=1S/C12H14N2O4/c15-8-9-3-4-11(14(17)18)12(6-9)13-5-1-2-10(16)7-13/h3-4,6,8,10,16H,1-2,5,7H2/t10-/m0/s1 | | Synonyms: | 4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde | | Definition date: | 2021-01-17 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde |
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 | | U1D | | Name: | N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide | | Formula: | C11 H14 N2 O2 S | | SMILES: | N(NC(C)=O)C(c2cc1CCCCc1s2)=O | | InChi: | InChI=1S/C11H14N2O2S/c1-7(14)12-13-11(15)10-6-8-4-2-3-5-9(8)16-10/h6H,2-5H2,1H3,(H,12,14)(H,13,15) | | Definition date: | 2020-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-15 | | Identifier: | N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide |
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 | | U1G | | Name: | 1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one | | Formula: | C11 H14 N2 O3 | | SMILES: | N1(CCN(CC1)C(C)=O)C(c2ccco2)=O | | InChi: | InChI=1S/C11H14N2O3/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3 | | Definition date: | 2020-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-15 | | Identifier: | 1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one |
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 | | U1J | | Name: | 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde | | Formula: | C14 H11 Br N2 O4 | | SMILES: | O=Cc1ncc(Br)cc1OCc1ccc(C)c(c1)[N+]([O-])=O | | InChi: | InChI=1S/C14H11BrN2O4/c1-9-2-3-10(4-13(9)17(19)20)8-21-14-5-11(15)6-16-12(14)7-18/h2-7H,8H2,1H3 | | Definition date: | 2022-08-02 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-28 | | Identifier: | 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde |
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 | | U1M | | Name: | 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one | | Formula: | C14 H20 N2 O3 S | | SMILES: | N2(CCN(S(c1ccc(cc1C)C)(=O)=O)CC2)C(C)=O | | InChi: | InChI=1S/C14H20N2O3S/c1-11-4-5-14(12(2)10-11)20(18,19)16-8-6-15(7-9-16)13(3)17/h4-5,10H,6-9H2,1-3H3 | | Definition date: | 2020-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-15 | | Identifier: | 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
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 | | U1O | | Name: | N-(9-oxidanylidenethioxanthen-2-yl)ethanamide | | Formula: | C15 H11 N O2 S | | SMILES: | CC(=O)Nc1ccc2Sc3ccccc3C(=O)c2c1 | | InChi: | InChI=1S/C15H11NO2S/c1-9(17)16-10-6-7-14-12(8-10)15(18)11-4-2-3-5-13(11)19-14/h2-8H,1H3,(H,16,17) | | Definition date: | 2023-05-11 | | Last modified: | 2024-09-27 | | Release date: | 2024-07-17 | | Identifier: | ~{N}-(9-oxidanylidenethioxanthen-2-yl)ethanamide |
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 | | U1P | | Name: | 6-[(E)-iminomethyl]uridine 5'-phosphate | | Formula: | C10 H14 N3 O9 P | | SMILES: | O=C1NC(=O)N(C(C=[N@H])=C1)C2OC(C(O)C2O)COP(=O)(O)O | | InChi: | InChI=1S/C10H14N3O9P/c11-2-4-1-6(14)12-10(17)13(4)9-8(16)7(15)5(22-9)3-21-23(18,19)20/h1-2,5,7-9,11,15-16H,3H2,(H,12,14,17)(H2,18,19,20)/b11-2+/t5-,7-,8-,9-/m1/s1 | | Definition date: | 2008-10-23 | | Last modified: | 2024-09-27 | | Identifier: | 6-[(E)-iminomethyl]uridine 5'-(dihydrogen phosphate) |
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 | | U1R | | Name: | 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde | | Formula: | C17 H12 Br N O2 | | SMILES: | O=Cc1ncc(Br)cc1OCc1cc2ccccc2cc1 | | InChi: | InChI=1S/C17H12BrNO2/c18-15-8-17(16(10-20)19-9-15)21-11-12-5-6-13-3-1-2-4-14(13)7-12/h1-10H,11H2 | | Definition date: | 2022-08-02 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-28 | | Identifier: | 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde |
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 | | 9HY | | Name: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide | | Formula: | C27 H24 N4 O5 | | SMILES: | CC(=O)N(C)c1c4ccc(C#N)cc4c(C)c(c1)Oc2c(cccc2)OCCN3C(NC(C=C3)=O)=O | | InChi: | InChI=1S/C27H24N4O5/c1-17-21-14-19(16-28)8-9-20(21)22(30(3)18(2)32)15-25(17)36-24-7-5-4-6-23(24)35-13-12-31-11-10-26(33)29-27(31)34/h4-11,14-15H,12-13H2,1-3H3,(H,29,33,34) | | Definition date: | 2017-05-12 | | Last modified: | 2024-09-27 | | Release date: | 2017-08-23 | | Identifier: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide |
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 | | A1IMU | | Name: | (2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide | | Formula: | C27 H34 N6 O6 | | SMILES: | CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)Nc4ccccc4)C3=O | | InChi: | InChI=1S/C27H34N6O6/c1-28-25(37)22(34)20(15-17-11-12-29-23(17)35)31-24(36)21(14-16-9-10-16)33-13-5-8-19(26(33)38)32-27(39)30-18-6-3-2-4-7-18/h2-8,13,16-17,20-22,34H,9-12,14-15H2,1H3,(H,28,37)(H,29,35)(H,31,36)(H2,30,32,39)/t17-,20+,21?,22+/m1/s1 | | Definition date: | 2024-08-28 | | Last modified: | 2024-09-27 | | Release date: | 2024-09-11 | | Identifier: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide |
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 | | 9IJ | | Name: | 2-cyano-L-phenylalanine | | Formula: | C10 H10 N2 O2 | | SMILES: | NC(Cc1ccccc1C#N)C(=O)O | | InChi: | InChI=1S/C10H10N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1 | | Definition date: | 2021-10-18 | | Last modified: | 2024-09-27 | | Release date: | 2022-05-11 | | Identifier: | 2-cyano-L-phenylalanine |
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 | | 9IN | | Name: | N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-LEUCINAMIDE | | Formula: | C32 H49 N5 O8 | | SMILES: | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC1C(=O)NCC1)CC(C)C)C(C)C)C(C)C)c2ccoc2 | | InChi: | InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1 | | Synonyms: | (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER | | Definition date: | 2005-08-22 | | Last modified: | 2024-09-27 | | Identifier: | N-(furan-3-ylcarbonyl)-L-valyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide |
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 | | A1IOV | | Name: | 7-[(3~{R},4~{R},6~{S})-1-[(2~{S})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione | | Formula: | C20 H32 N6 O5 | | SMILES: | CC(C)C[CH](N)C(=O)N1C[CH](O)C[C](C)(O)[CH](C1)n2cnc3N(C)C(=O)N(C)C(=O)c23 | | InChi: | InChI=1S/C20H32N6O5/c1-11(2)6-13(21)17(28)25-8-12(27)7-20(3,31)14(9-25)26-10-22-16-15(26)18(29)24(5)19(30)23(16)4/h10-14,27,31H,6-9,21H2,1-5H3/t12-,13-,14+,20+/m0/s1 | | Definition date: | 2024-09-17 | | Last modified: | 2024-09-27 | | Release date: | 2024-10-02 | | Identifier: | 7-[(3~{R},4~{R},6~{S})-1-[(2~{S})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione |
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 | | U2M | | Name: | (2S)-2-amino-7-sulfanylheptanoic acid | | Formula: | C7 H15 N O2 S | | SMILES: | NC(C(O)=O)CCCCCS | | InChi: | InChI=1S/C7H15NO2S/c8-6(7(9)10)4-2-1-3-5-11/h6,11H,1-5,8H2,(H,9,10)/t6-/m0/s1 | | Definition date: | 2020-04-09 | | Last modified: | 2024-09-27 | | Release date: | 2021-04-21 | | Identifier: | (2S)-2-amino-7-sulfanylheptanoic acid |
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 | | A1IOZ | | Name: | 7-[(3~{S},4~{S},6~{R})-1-[3-(aminomethyl)phenyl]carbonyl-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione | | Formula: | C22 H28 N6 O5 | | SMILES: | CN1C(=O)N(C)c2ncn([CH]3CN(C[CH](O)C[C]3(C)O)C(=O)c4cccc(CN)c4)c2C1=O | | InChi: | InChI=1S/C22H28N6O5/c1-22(33)8-15(29)10-27(19(30)14-6-4-5-13(7-14)9-23)11-16(22)28-12-24-18-17(28)20(31)26(3)21(32)25(18)2/h4-7,12,15-16,29,33H,8-11,23H2,1-3H3/t15-,16+,22+/m1/s1 | | Definition date: | 2024-09-19 | | Last modified: | 2024-09-27 | | Release date: | 2024-10-02 | | Identifier: | 7-[(3~{S},4~{S},6~{R})-1-[3-(aminomethyl)phenyl]carbonyl-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione |
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