 | KAH | Name: | 5-AMINO-4-HYDROXYHEXANOIC ACID | Formula: | C6 H13 N O3 | SMILES: | O=C(O)CCC(O)C(N)C | InChi: | InChI=1S/C6H13NO3/c1-4(7)5(8)2-3-6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5-/m1/s1 | Synonyms: | 4-KETO-5-AMINO-HEXANOIC ACID | Definition date: | 2001-07-09 | Last modified: | 2024-09-27 | Identifier: | (4R,5R)-5-amino-4-hydroxyhexanoic acid |
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 | WIO | Name: | (1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Formula: | C24 H36 F N3 O9 S | SMILES: | CC(C)CC(NC(=O)OCC(C)(C)Oc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C24H36FN3O9S/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1 | Definition date: | 2022-09-13 | Last modified: | 2024-09-27 | Release date: | 2022-09-21 | Identifier: | (1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | MBD | Name: | 3-METHYLCATECHOL | Formula: | C7 H8 O2 | SMILES: | Oc1c(cccc1O)C | InChi: | InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 | Synonyms: | 3-METHYL-BENZENE-1,2-DIOL | Definition date: | 2001-12-19 | Last modified: | 2024-09-27 | Identifier: | 3-methylbenzene-1,2-diol |
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 | OSL | Name: | (2R)-2-hydroxy-3-(sulfooxy)propanoic acid | Formula: | C3 H6 O7 S | SMILES: | O=S(=O)(OCC(O)C(=O)O)O | InChi: | InChI=1S/C3H6O7S/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1 | Definition date: | 2010-11-10 | Last modified: | 2024-09-27 | Identifier: | (2R)-2-hydroxy-3-(sulfooxy)propanoic acid |
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 | PKY | Name: | [4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid | Formula: | C10 H12 B N4 O6 P | SMILES: | NC(=O)c1cccc(c1)c2cn(CB(O)O[P](O)(O)=O)nn2 | InChi: | InChI=1S/C10H12BN4O6P/c12-10(16)8-3-1-2-7(4-8)9-5-15(14-13-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H2,12,16)(H2,18,19,20) | Definition date: | 2019-08-16 | Last modified: | 2024-09-27 | Release date: | 2020-06-24 | Identifier: | [4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid |
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 | WIQ | Name: | 3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide | Formula: | C26 H30 Cl N7 O3 | SMILES: | CCC(=O)N1CC(CC1COC)n1nc(C#Cc2cc3ncn(C4CC4)c3cc2Cl)c(c1NC)C(N)=O | InChi: | InChI=1S/C26H30ClN7O3/c1-4-23(35)32-12-17(10-18(32)13-37-3)34-26(29-2)24(25(28)36)20(31-34)8-5-15-9-21-22(11-19(15)27)33(14-30-21)16-6-7-16/h9,11,14,16-18,29H,4,6-7,10,12-13H2,1-3H3,(H2,28,36)/t17-,18+/m0/s1 | Definition date: | 2023-10-04 | Last modified: | 2024-09-27 | Release date: | 2024-02-07 | Identifier: | 3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide |
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 | SUU | Name: | (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form | Formula: | C16 H13 N5 O | SMILES: | NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc12 | InChi: | InChI=1S/C16H13N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-6,9,12H,7H2,(H2,18,22)(H,19,20,21)/t12-/m0/s1 | Definition date: | 2022-07-11 | Last modified: | 2024-09-27 | Release date: | 2022-08-31 | Identifier: | (2S)-2-cyano-3-[(3M)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide |
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 | MQ2 | Name: | ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide | Formula: | C25 H32 Br N3 O2 | SMILES: | CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3ccc(Br)cc3)c1 | InChi: | InChI=1S/C25H32BrN3O2/c1-3-25(4-2,19-30)24(31)27-23-7-5-6-21(16-23)18-29-14-12-28(13-15-29)17-20-8-10-22(26)11-9-20/h5-11,16,19H,3-4,12-15,17-18H2,1-2H3,(H,27,31) | Definition date: | 2019-10-19 | Last modified: | 2024-09-27 | Release date: | 2021-07-14 | Identifier: | ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide |
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 | P8C | Name: | [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Formula: | C24 H40 F2 N3 O8 S | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCC(F)(F)CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O | InChi: | InChI=1S/C24H38F2N3O8S/c1-13(2)9-18(21(31)28-19(22(32)38(34,35)36)11-15-5-8-27-20(15)30)29-23(33)37-12-16-10-17(16)14-3-6-24(25,26)7-4-14/h13-19,22,32H,3-12H2,1-2H3,(H3-2,27,28,29,30,31,33,34,35,36)/q-1/p+2/t15-,16+,17+,18-,19-,22+/m0/s1 | Definition date: | 2022-05-26 | Last modified: | 2024-09-27 | Release date: | 2022-06-22 | Identifier: | [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
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 | MQ4 | Name: | (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid | Formula: | C9 H10 F3 N O3 | SMILES: | C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F | InChi: | InChI=1S/C9H10F3NO3/c10-9(11,12)6(3-14)5-1-4(8(15)16)2-7(5)13/h3-4,6H,1-2,13H2,(H,15,16)/t4-,6+/m0/s1 | Definition date: | 2019-04-10 | Last modified: | 2024-09-27 | Release date: | 2019-09-18 | Identifier: | (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid |
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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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 | KAQ | Name: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide | Formula: | C22 H26 N4 O S | SMILES: | CS[CH]1CN[CH](C1)C(=O)N[CH](CN)Cc2ccc(cc2)c3ccc(cc3)C#N | InChi: | InChI=1S/C22H26N4OS/c1-28-20-11-21(25-14-20)22(27)26-19(13-24)10-15-2-6-17(7-3-15)18-8-4-16(12-23)5-9-18/h2-9,19-21,25H,10-11,13-14,24H2,1H3,(H,26,27)/t19-,20-,21-/m0/s1 | Definition date: | 2019-05-08 | Last modified: | 2024-09-27 | Release date: | 2019-08-28 | Identifier: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide |
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 | WIX | Name: | (1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Formula: | C23 H34 Cl N3 O9 S | SMILES: | Clc1cccc(c1)C(C)(O)COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C23H34ClN3O9S/c1-13(2)9-17(27-22(31)36-12-23(3,32)15-5-4-6-16(24)11-15)20(29)26-18(21(30)37(33,34)35)10-14-7-8-25-19(14)28/h4-6,11,13-14,17-18,21,30,32H,7-10,12H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,33,34,35)/t14-,17-,18-,21-,23-/m0/s1 | Definition date: | 2022-09-13 | Last modified: | 2024-09-27 | Release date: | 2022-09-21 | Identifier: | (1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | N63 | Name: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid | Formula: | C22 H30 F3 N3 O8 S | SMILES: | FC(F)(F)c1cccc(c1)COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C22H30F3N3O8S/c1-12(2)8-16(28-21(32)36-11-13-4-3-5-15(9-13)22(23,24)25)19(30)27-17(20(31)37(33,34)35)10-14-6-7-26-18(14)29/h3-5,9,12,14,16-17,20,31H,6-8,10-11H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t14-,16-,17-,20?/m0/s1 | Definition date: | 2022-01-19 | Last modified: | 2024-09-27 | Release date: | 2022-05-04 | Identifier: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid |
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 | TO4 | Name: | propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate | Formula: | C15 H30 F O2 P | SMILES: | P(CCCCCCCCCC[C@H]=C)(F)(=O)OC(C)C | InChi: | InChI=1S/C15H30FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-19(16,17)18-15(2)3/h4,15H,1,5-14H2,2-3H3/t19-/m1/s1 | Synonyms: | 11-dodecenyl-phosphonofluoridic acid 1-methylethyl ester | Definition date: | 2020-03-25 | Last modified: | 2024-09-27 | Release date: | 2020-04-08 | Identifier: | propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate |
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 | QFG | Name: | {(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid | Formula: | C16 H16 N4 O4 | SMILES: | O=C1C(N=C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C/c2ccccc2 | InChi: | InChI=1S/C16H16N4O4/c17-11(6-7-13(18)21)15-19-12(8-10-4-2-1-3-5-10)16(24)20(15)9-14(22)23/h1-5,8,17H,6-7,9H2,(H2,18,21)(H,22,23)/b12-8+,17-11+ | Synonyms: | CHROMOPHORE (GLN-PHE-GLY) | Definition date: | 2011-10-13 | Last modified: | 2024-09-27 | Identifier: | {(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
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 | KAS | Name: | 3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid | Formula: | C10 H11 B N3 O7 P | SMILES: | OC(c1cccc(c1)c2cn(CB(OP(=O)(O)O)O)nn2)=O | InChi: | InChI=1S/C10H11BN3O7P/c15-10(16)8-3-1-2-7(4-8)9-5-14(13-12-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H,15,16)(H2,18,19,20) | Definition date: | 2019-08-16 | Last modified: | 2024-09-27 | Release date: | 2020-06-24 | Identifier: | 3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid |
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 | OSS | Name: | 6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID | Formula: | C11 H23 N O3 S3 | SMILES: | O=C(O)CCCCC(SSCCO)CCSCN | InChi: | InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | (6S)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid |
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 | LWZ | Name: | 3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide | Formula: | C6 H10 N4 O S2 | SMILES: | SC(S)CC(=O)NCc1c[nH]nn1 | InChi: | InChI=1S/C6H10N4OS2/c11-5(1-6(12)13)7-2-4-3-8-10-9-4/h3,6,12-13H,1-2H2,(H,7,11)(H,8,9,10) | Definition date: | 2019-09-25 | Last modified: | 2024-09-27 | Release date: | 2020-08-05 | Identifier: | 3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide |
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 | N65 | Name: | (2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]hexanal | Formula: | C11 H22 N2 O2 | SMILES: | CCCC(C)=NCCCC[CH](N)C(O)=O | InChi: | InChI=1S/C11H22N2O2/c1-3-6-9(2)13-8-5-4-7-10(12)11(14)15/h10H,3-8,12H2,1-2H3,(H,14,15)/b13-9+/t10-/m0/s1 | Definition date: | 2019-11-13 | Last modified: | 2024-09-27 | Release date: | 2020-06-03 | Identifier: | (2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]hexanoic acid |
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 | KAT | Name: | (4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone | Formula: | C13 H15 N5 O | SMILES: | C1N(CCN(C1)C(n2ccnn2)=O)c3ccccc3 | InChi: | InChI=1S/C13H15N5O/c19-13(18-7-6-14-15-18)17-10-8-16(9-11-17)12-4-2-1-3-5-12/h1-7H,8-11H2 | Definition date: | 2018-04-20 | Last modified: | 2024-09-27 | Release date: | 2018-11-21 | Identifier: | (4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone |
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 | WJ0 | Name: | (1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid | Formula: | C23 H32 Cl N3 O9 S | SMILES: | O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC(C)(O)c1cccc(Cl)c1)C(O)S(=O)(=O)O | InChi: | InChI=1S/C23H32ClN3O9S/c1-13(2)9-17(27-22(31)36-12-23(3,32)15-5-4-6-16(24)11-15)20(29)26-18(21(30)37(33,34)35)10-14-7-8-25-19(14)28/h4-6,8,11,13-14,17-18,21,30,32H,7,9-10,12H2,1-3H3,(H,26,29)(H,27,31)(H,33,34,35)/t14-,17-,18-,21+,23+/m0/s1 | Definition date: | 2022-09-13 | Last modified: | 2024-09-27 | Release date: | 2022-09-21 | Identifier: | (1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid |
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 | PL7 | Name: | (2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID | Formula: | C16 H18 N2 O9 | SMILES: | O=C(O)CCC(=NOCC(C(=O)O)NC(=O)COc1ccccc1)/C(=O)O | InChi: | InChI=1S/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1 | Synonyms: | PHENYLACETYL LACTIVICIN | Definition date: | 2006-12-23 | Last modified: | 2024-09-27 | Identifier: | (2E)-2-({(2S)-2-carboxy-2-[(phenoxyacetyl)amino]ethoxy}imino)pentanedioic acid |
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 | SV1 | Name: | 2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate | Formula: | C17 H17 N O3 | SMILES: | O=C(OCCc1ccccc1)Cc2c(cc(N)cc2)C=O | InChi: | InChI=1S/C17H17NO3/c18-16-7-6-14(15(10-16)12-19)11-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,18H2 | Definition date: | 2012-12-04 | Last modified: | 2024-09-27 | Release date: | 2013-02-08 | Identifier: | 2-phenylethyl (4-amino-2-formylphenyl)acetate |
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 | P8K | Name: | hexyl(octoxy)phosphinic acid | Formula: | C14 H31 O3 P | SMILES: | CCCCCCCCO[P](O)(=O)CCCCCC | InChi: | InChI=1S/C14H31O3P/c1-3-5-7-9-10-11-13-17-18(15,16)14-12-8-6-4-2/h3-14H2,1-2H3,(H,15,16) | Definition date: | 2020-04-17 | Last modified: | 2024-09-27 | Release date: | 2022-07-06 | Identifier: | hexyl(octoxy)phosphinic acid |
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