 | RF9 | Name: | N~6~-[(1R)-1-carboxyethyl]-L-lysine | Formula: | C9 H18 N2 O4 | SMILES: | NC(CCCCNC(C)C(O)=O)C(O)=O | InChi: | InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 | Definition date: | 2019-02-05 | Last modified: | 2024-09-27 | Release date: | 2019-02-27 | Identifier: | N~6~-[(1R)-1-carboxyethyl]-L-lysine |
|
 | LBI | Name: | 4-methoxy-1H-indole-2-carbaldehyde | Formula: | C10 H9 N O2 | SMILES: | COc1cccc2[NH]c(cc21)C=O | InChi: | InChI=1S/C10H9NO2/c1-13-10-4-2-3-9-8(10)5-7(6-12)11-9/h2-6,11H,1H3 | Definition date: | 2022-03-01 | Last modified: | 2024-09-27 | Release date: | 2022-12-07 | Identifier: | 4-methoxy-1H-indole-2-carbaldehyde |
|
 | LPV | Name: | (2~{R},3~{S})-3-azanyl-~{N}-[(2~{R})-4-(4-butylphenoxy)-1-phenyl-butan-2-yl]-2-oxidanyl-butanamide | Formula: | C24 H34 N2 O3 | SMILES: | CCCCc1ccc(OCC[CH](Cc2ccccc2)NC(=O)[CH](O)[CH](C)N)cc1 | InChi: | InChI=1S/C24H34N2O3/c1-3-4-8-19-11-13-22(14-12-19)29-16-15-21(17-20-9-6-5-7-10-20)26-24(28)23(27)18(2)25/h5-7,9-14,18,21,23,27H,3-4,8,15-17,25H2,1-2H3,(H,26,28)/t18-,21-,23+/m0/s1 | Definition date: | 2022-07-07 | Last modified: | 2024-09-27 | Release date: | 2023-10-25 | Identifier: | (2~{R},3~{S})-3-azanyl-~{N}-[(2~{R})-4-(4-butylphenoxy)-1-phenyl-butan-2-yl]-2-oxidanyl-butanamide |
|
 | QNX | Name: | [(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate | Formula: | C14 H22 N4 O9 P2 | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO[P](O)(O)=O)Cc2c[nH]cn2)c1O | InChi: | InChI=1S/C14H22N4O9P2/c1-9-14(19)13(10(3-16-9)6-26-28(20,21)22)5-17-12(7-27-29(23,24)25)2-11-4-15-8-18-11/h3-4,8,12,17,19H,2,5-7H2,1H3,(H,15,18)(H2,20,21,22)(H2,23,24,25)/t12-/m0/s1 | Definition date: | 2022-11-09 | Last modified: | 2024-09-27 | Release date: | 2023-03-22 | Identifier: | [(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate |
|
 | PFV | Name: | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid | Formula: | C20 H26 N8 O12 S2 | SMILES: | O=C1C=C(N(O)C=C1O)CNC(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c2nc(sc2)N | InChi: | InChI=1S/C20H26N8O12S2/c1-20(2,17(33)34)40-26-15(12-8-41-18(21)25-12)16(32)24-11(7-29)10(27-42(37,38)39)5-23-19(35)22-4-9-3-13(30)14(31)6-28(9)36/h3,6-8,10-11,27,31,36H,4-5H2,1-2H3,(H2,21,25)(H,24,32)(H,33,34)(H2,22,23,35)(H,37,38,39)/b26-15-/t10-,11-/m1/s1 | Definition date: | 2013-07-23 | Last modified: | 2024-09-27 | Release date: | 2013-08-21 | Identifier: | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid |
|
 | QNY | Name: | O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine | Formula: | C8 H16 N2 O7 | SMILES: | O=C(O)C(N)C(OC(CC(C(O)=O)N)(O)O)C | InChi: | InChI=1S/C8H16N2O7/c1-3(5(10)7(13)14)17-8(15,16)2-4(9)6(11)12/h3-5,15-16H,2,9-10H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5+/m1/s1 | Definition date: | 2019-11-26 | Last modified: | 2024-09-27 | Release date: | 2020-05-20 | Identifier: | O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine |
|
 | THO | Name: | REDUCED THREONINE | Formula: | C4 H11 N O2 | SMILES: | OCC(N)C(O)C | InChi: | InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | (2R,3R)-2-aminobutane-1,3-diol |
|
 | PFX | Name: | 2-[2-(2-azanylethoxy)ethoxy]ethanoic acid | Formula: | C6 H13 N O4 | SMILES: | NCCOCCOCC(O)=O | InChi: | InChI=1S/C6H13NO4/c7-1-2-10-3-4-11-5-6(8)9/h1-5,7H2,(H,8,9) | Definition date: | 2008-10-17 | Last modified: | 2024-09-27 | Identifier: | 2-[2-(2-azanylethoxy)ethoxy]ethanoic acid |
|
 | 5NH | Name: | 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE | Formula: | C39 H58 N6 O8 | SMILES: | O=C(N2C(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)CCCC)C3CC2CC3)C(NC(=O)OC(C)(C)C)C4CCCCC4 | InChi: | InChI=1S/C39H58N6O8/c1-7-8-19-28(33(47)35(49)40-23-29(46)42-30(36(50)44(5)6)24-15-11-9-12-16-24)41-34(48)32-26-20-21-27(22-26)45(32)37(51)31(25-17-13-10-14-18-25)43-38(52)53-39(2,3)4/h9,11-12,15-16,25-28,30-32H,7-8,10,13-14,17-23H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26-,27+,28-,30-,31-,32-/m0/s1 | Definition date: | 2005-12-23 | Last modified: | 2024-09-27 | Identifier: | tert-butyl {(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-{[(1S)-1-{[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino](oxo)acetyl}pentyl]carbamoyl}-2-azabicyclo[2.2.1]hept-2-yl]-2-oxoethyl}carbamate |
|
 | R1R | Name: | [2-[2-[[1-[4-[(1S)-1-[[5-fluoranyl-4-[(4S)-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium | Formula: | C32 H49 F N7 O5 S2 | SMILES: | CC(C)[CH]1COC(=O)N1c2nc(N[CH](C)c3ccc(cc3)N4CCC(CC4)N[S](=O)(=O)CCSCC(C[N+](C)(C)C)C=O)ncc2F | InChi: | InChI=1S/C32H49FN7O5S2/c1-22(2)29-20-45-32(42)39(29)30-28(33)17-34-31(36-30)35-23(3)25-7-9-27(10-8-25)38-13-11-26(12-14-38)37-47(43,44)16-15-46-21-24(19-41)18-40(4,5)6/h7-10,17,19,22-24,26,29,37H,11-16,18,20-21H2,1-6H3,(H,34,35,36)/q+1/t23-,24?,29+/m0/s1 | Definition date: | 2022-11-22 | Last modified: | 2024-09-27 | Release date: | 2023-05-24 | Identifier: | [2-[2-[[1-[4-[(1~{S})-1-[[5-fluoranyl-4-[(4~{S})-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium |
|
 | P07 | Name: | 1,8-DIETHYL-1,8-DIHYDRODIBENZO[3,4:7,8][1,2,3]TRIAZOLO[4',5':5,6]CYCLOOCTA[1,2-D][1,2,3]TRIAZOLE | Formula: | C20 H18 N6 | SMILES: | n1nn(c4c1c5c(c2c(nnn2CC)c3ccccc34)cccc5)CC | InChi: | InChI=1S/C20H18N6/c1-3-25-19-15-11-7-5-9-13(15)18-20(26(4-2)24-22-18)16-12-8-6-10-14(16)17(19)21-23-25/h5-12H,3-4H2,1-2H3/b17-14+,18-13+,19-15+,20-16+ | Definition date: | 2015-01-22 | Last modified: | 2024-09-27 | Release date: | 2016-01-27 | Identifier: | 1,8-diethyl-1,8-dihydrodibenzo[3,4:7,8][1,2,3]triazolo[4',5':5,6]cycloocta[1,2-d][1,2,3]triazole (non-preferred name) |
|
 | NDP | Name: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Formula: | C21 H30 N7 O17 P3 | SMILES: | NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O | InChi: | InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate |
|
 | QO2 | Name: | 4,5-dimethylcatechol cysteine | Formula: | C11 H15 N O4 S | SMILES: | Cc1cc(O)c(O)c(SC[CH](N)C(O)=O)c1C | InChi: | InChI=1S/C11H15NO4S/c1-5-3-8(13)9(14)10(6(5)2)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1 | Definition date: | 2020-07-08 | Last modified: | 2024-09-27 | Release date: | 2020-12-23 | Identifier: | (2~{R})-2-azanyl-3-[2,3-dimethyl-5,6-bis(oxidanyl)phenyl]sulfanyl-propanoic acid |
|
 | MZF | Name: | (3R)-5-bromo-3-hydroxy-1-[(1,2,4-oxadiazol-3-yl)methyl]-1,3-dihydro-2H-indol-2-one | Formula: | C11 H8 Br N3 O3 | SMILES: | Brc1cc2C(O)C(=O)N(Cc3ncon3)c2cc1 | InChi: | InChI=1S/C11H8BrN3O3/c12-6-1-2-8-7(3-6)10(16)11(17)15(8)4-9-13-5-18-14-9/h1-3,5,10,16H,4H2/t10-/m1/s1 | Definition date: | 2023-08-16 | Last modified: | 2024-09-27 | Release date: | 2023-11-08 | Identifier: | (3R)-5-bromo-3-hydroxy-1-[(1,2,4-oxadiazol-3-yl)methyl]-1,3-dihydro-2H-indol-2-one |
|
 | 1QI | Name: | (2R,4S,5S)-5-azanyl-6-methyl-4-oxidanyl-2-(phenylmethyl)heptanoic acid | Formula: | C15 H23 N O3 | SMILES: | CC(C)[CH](N)[CH](O)C[CH](Cc1ccccc1)C(O)=O | InChi: | InChI=1S/C15H23NO3/c1-10(2)14(16)13(17)9-12(15(18)19)8-11-6-4-3-5-7-11/h3-7,10,12-14,17H,8-9,16H2,1-2H3,(H,18,19)/t12-,13+,14+/m1/s1 | Definition date: | 2021-06-14 | Last modified: | 2024-09-27 | Release date: | 2021-08-11 | Identifier: | (2~{R},4~{S},5~{S})-5-azanyl-6-methyl-4-oxidanyl-2-(phenylmethyl)heptanoic acid |
|
 | QO5 | Name: | 3,5-dimethylcatechol cysteine | Formula: | C11 H15 N O4 S | SMILES: | Cc1cc(C)c(SC[CH](N)C(O)=O)c(O)c1O | InChi: | InChI=1S/C11H15NO4S/c1-5-3-6(2)10(9(14)8(5)13)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1 | Definition date: | 2020-07-08 | Last modified: | 2024-09-27 | Release date: | 2020-12-23 | Identifier: | (2~{R})-2-azanyl-3-[4,6-dimethyl-2,3-bis(oxidanyl)phenyl]sulfanyl-propanoic acid |
|
 | MZH | Name: | 1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione | Formula: | C10 H12 N2 O5 | SMILES: | O=C1N(C(=O)CC1)COCN2C(=O)CCC2=O | InChi: | InChI=1S/C10H12N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-6H2 | Definition date: | 2011-02-24 | Last modified: | 2024-09-27 | Identifier: | 1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione |
|
 | Q8X | Name: | (2~{R})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanal | Formula: | C14 H15 N3 O2 S | SMILES: | N[CH](CSCc1ccc(nc1)c2ccccn2)C(O)=O | InChi: | InChI=1S/C14H15N3O2S/c15-11(14(18)19)9-20-8-10-4-5-13(17-7-10)12-3-1-2-6-16-12/h1-7,11H,8-9,15H2,(H,18,19)/t11-/m0/s1 | Definition date: | 2022-07-20 | Last modified: | 2024-09-27 | Release date: | 2023-08-16 | Identifier: | (2~{R})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanoic acid |
|
 | V1A | Name: | S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate | Formula: | C8 H15 N2 O3 S2 | SMILES: | ON1C(C(SS(=O)(=O)C)=NC1(C)C)(C)C | InChi: | InChI=1S/C8H16N2O3S2/c1-7(2)6(14-15(5,12)13)9-8(3,4)10(7)11/h11H,1-5H3 | Definition date: | 2009-11-09 | Last modified: | 2024-09-27 | Identifier: | S-(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate |
|
 | R1W | Name: | ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide | Formula: | C28 H30 Cl N5 O | SMILES: | CCC(=O)Nc1cc(ccc1C)c2c([nH]c3nccc(Cl)c23)c4ccc(cc4)N5CCN(C)CC5 | InChi: | InChI=1S/C28H30ClN5O/c1-4-24(35)31-23-17-20(6-5-18(23)2)25-26-22(29)11-12-30-28(26)32-27(25)19-7-9-21(10-8-19)34-15-13-33(3)14-16-34/h5-12,17H,4,13-16H2,1-3H3,(H,30,32)(H,31,35) | Definition date: | 2020-08-25 | Last modified: | 2024-09-27 | Release date: | 2022-02-23 | Identifier: | ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide |
|
 | NDU | Name: | 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE | Formula: | C9 H14 N3 O10 P | SMILES: | [O-][N+](=O)C1C(=O)NC(=O)N(C1)C2OC(C(O)C2)COP(=O)(O)O | InChi: | InChI=1S/C9H14N3O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)11-2-4(12(16)17)8(14)10-9(11)15/h4-7,13H,1-3H2,(H,10,14,15)(H2,18,19,20)/t4-,5+,6-,7-/m1/s1 | Definition date: | 2007-10-27 | Last modified: | 2024-09-27 | Identifier: | 2'-deoxy-5-nitrouridine 5'-(dihydrogen phosphate) |
|
 | RTY | Name: | 4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid | Formula: | C14 H20 Br N O4 | SMILES: | BrCC(O)C(N)Cc1ccc(OCCCC(=O)O)cc1 | InChi: | InChI=1S/C14H20BrNO4/c15-9-13(17)12(16)8-10-3-5-11(6-4-10)20-7-1-2-14(18)19/h3-6,12-13,17H,1-2,7-9,16H2,(H,18,19)/t12-,13-/m0/s1 | Definition date: | 2009-07-01 | Last modified: | 2024-09-27 | Identifier: | 4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid |
|
 | 1QL | Name: | (2R)-5-[(carbamoyloxy)methyl]-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | Formula: | C16 H19 N3 O7 S2 | SMILES: | O=CC(OC)(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)COC(=O)N | InChi: | InChI=1S/C16H19N3O7S2/c1-25-16(8-20,19-11(21)5-10-3-2-4-27-10)14-18-12(13(22)23)9(7-28-14)6-26-15(17)24/h2-4,8,14,18H,5-7H2,1H3,(H2,17,24)(H,19,21)(H,22,23)/t14-,16+/m1/s1 | Synonyms: | Cefoxitin, bound form | Definition date: | 2013-04-26 | Last modified: | 2024-09-27 | Release date: | 2018-09-12 | Identifier: | (2R)-5-[(carbamoyloxy)methyl]-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
|
 | QO8 | Name: | 3,4-dimethylcatechol cysteine | Formula: | C11 H17 N O4 S | SMILES: | Cc1cc(SC[CH](N)C(O)O)c(O)c(O)c1C | InChi: | InChI=1S/C11H17NO4S/c1-5-3-8(10(14)9(13)6(5)2)17-4-7(12)11(15)16/h3,7,11,13-16H,4,12H2,1-2H3/t7-/m0/s1 | Definition date: | 2020-07-08 | Last modified: | 2024-09-27 | Release date: | 2020-12-23 | Identifier: | 6-[(2~{R})-2-azanyl-3,3-bis(oxidanyl)propyl]sulfanyl-3,4-dimethyl-benzene-1,2-diol |
|
 | V1C | Name: | (2S)-2-azanyl-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid | Formula: | C16 H21 N3 O2 | SMILES: | CC(C)Cn1cc(cn1)c2ccc(C[CH](N)C(O)=O)cc2 | InChi: | InChI=1S/C16H21N3O2/c1-11(2)9-19-10-14(8-18-19)13-5-3-12(4-6-13)7-15(17)16(20)21/h3-6,8,10-11,15H,7,9,17H2,1-2H3,(H,20,21)/t15-/m0/s1 | Definition date: | 2023-07-03 | Last modified: | 2024-09-27 | Release date: | 2023-11-01 | Identifier: | (2~{S})-2-azanyl-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid |
|