 | | V3K | | Name: | 4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide | | Formula: | C13 H13 N3 O2 | | SMILES: | Cn1cc(CNC(=O)c2ccc(C=O)cc2)cn1 | | InChi: | InChI=1S/C13H13N3O2/c1-16-8-11(7-15-16)6-14-13(18)12-4-2-10(9-17)3-5-12/h2-5,7-9H,6H2,1H3,(H,14,18) | | Definition date: | 2021-04-09 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide |
|
 | | V3M | | Name: | 2-deoxy-2-fluoro-alpha-D-arabinofuranose | | Formula: | C5 H9 F O4 | | SMILES: | OC1OC(CO)C(C1F)O | | InChi: | InChI=1S/C5H9FO4/c6-3-4(8)2(1-7)10-5(3)9/h2-5,7-9H,1H2/t2-,3+,4-,5+/m1/s1 | | Definition date: | 2020-06-20 | | Last modified: | 2024-09-27 | | Release date: | 2020-07-01 | | Identifier: | 2-deoxy-2-fluoro-alpha-D-arabinofuranose |
|
 | | V3N | | Name: | 4-methanoyl-~{N}-(oxan-4-ylmethyl)benzamide | | Formula: | C14 H17 N O3 | | SMILES: | O=Cc1ccc(cc1)C(=O)NCC2CCOCC2 | | InChi: | InChI=1S/C14H17NO3/c16-10-12-1-3-13(4-2-12)14(17)15-9-11-5-7-18-8-6-11/h1-4,10-11H,5-9H2,(H,15,17) | | Definition date: | 2021-04-09 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-methanoyl-~{N}-(oxan-4-ylmethyl)benzamide |
|
 | | V3T | | Name: | 4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide | | Formula: | C13 H13 N3 O2 | | SMILES: | Cn1ccnc1CNC(=O)c2ccc(C=O)cc2 | | InChi: | InChI=1S/C13H13N3O2/c1-16-7-6-14-12(16)8-15-13(18)11-4-2-10(9-17)3-5-11/h2-7,9H,8H2,1H3,(H,15,18) | | Definition date: | 2021-04-09 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide |
|
 | | V3W | | Name: | 4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde | | Formula: | C14 H17 N O3 | | SMILES: | COC1CCN(CC1)C(=O)c2ccc(C=O)cc2 | | InChi: | InChI=1S/C14H17NO3/c1-18-13-6-8-15(9-7-13)14(17)12-4-2-11(10-16)3-5-12/h2-5,10,13H,6-9H2,1H3 | | Definition date: | 2021-04-09 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde |
|
 | | V3Z | | Name: | (5-methanoyl-2-nitro-phenyl) propane-2-sulfonate | | Formula: | C10 H11 N O6 S | | SMILES: | CC(C)[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O | | InChi: | InChI=1S/C10H11NO6S/c1-7(2)18(15,16)17-10-5-8(6-12)3-4-9(10)11(13)14/h3-7H,1-2H3 | | Definition date: | 2021-04-12 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | (5-methanoyl-2-nitro-phenyl) propane-2-sulfonate |
|
 | | 6EM | | Name: | (2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium | | Formula: | C7 H17 N2 O | | SMILES: | CCC(C(=O)N)[N+](C)(C)C | | InChi: | InChI=1S/C7H16N2O/c1-5-6(7(8)10)9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1 | | Definition date: | 2016-03-23 | | Last modified: | 2024-09-27 | | Release date: | 2016-05-18 | | Identifier: | (2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium |
|
 | | V42 | | Name: | (5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate | | Formula: | C11 H9 N3 O6 S | | SMILES: | Cn1cc(cn1)[S](=O)(=O)Oc2cc(C=O)ccc2[N+]([O-])=O | | InChi: | InChI=1S/C11H9N3O6S/c1-13-6-9(5-12-13)21(18,19)20-11-4-8(7-15)2-3-10(11)14(16)17/h2-7H,1H3 | | Definition date: | 2021-04-12 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | (5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate |
|
 | | V44 | | Name: | S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine | | Formula: | C13 H19 N5 O2 S | | SMILES: | C(=O)(C(N)CSCC(c1nccn1C)c2n(ccn2)C)O | | InChi: | InChI=1S/C13H19N5O2S/c1-17-5-3-15-11(17)9(12-16-4-6-18(12)2)7-21-8-10(14)13(19)20/h3-6,9-10H,7-8,14H2,1-2H3,(H,19,20)/t10-/m0/s1 | | Definition date: | 2020-06-23 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-30 | | Identifier: | S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine |
|
 | | V45 | | Name: | (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide | | Formula: | C23 H30 Cl N3 O5 | | SMILES: | C1(CN(C(O1)=O)C(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O)Cc3cccc(c3)Cl | | InChi: | InChI=1S/C23H30ClN3O5/c1-14(2)8-20(22(30)26-18(13-28)11-16-6-7-25-21(16)29)27-12-19(32-23(27)31)10-15-4-3-5-17(24)9-15/h3-5,9,13-14,16,18-20H,6-8,10-12H2,1-2H3,(H,25,29)(H,26,30)/t16-,18-,19?,20-/m0/s1 | | Definition date: | 2017-07-14 | | Last modified: | 2024-09-27 | | Release date: | 2017-12-13 | | Identifier: | (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide |
|
 | | V46 | | Name: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C21 H30 Cl N3 O8 S | | SMILES: | CC(C)CC(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C21H30ClN3O8S/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20-/m0/s1 | | Definition date: | 2022-01-19 | | Last modified: | 2024-09-27 | | Release date: | 2022-05-04 | | Identifier: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
|
 | | V4F | | Name: | 8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid | | Formula: | C12 H13 N2 O6 P | | SMILES: | NCc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O | | InChi: | InChI=1S/C12H13N2O6P/c13-5-7-2-1-3-8-10(20-6-21(17,18)19)4-9(12(15)16)14-11(7)8/h1-4H,5-6,13H2,(H,15,16)(H2,17,18,19) | | Definition date: | 2023-02-21 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-19 | | Identifier: | 8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid |
|
 | | V4H | | Name: | 4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde | | Formula: | C13 H15 N O3 | | SMILES: | O[CH]1CCCN(C1)C(=O)c2ccc(C=O)cc2 | | InChi: | InChI=1S/C13H15NO3/c15-9-10-3-5-11(6-4-10)13(17)14-7-1-2-12(16)8-14/h3-6,9,12,16H,1-2,7-8H2/t12-/m1/s1 | | Definition date: | 2021-04-12 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde |
|
 | | V4K | | Name: | 4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde | | Formula: | C15 H19 N O3 | | SMILES: | OCCC1CCN(CC1)C(=O)c2ccc(C=O)cc2 | | InChi: | InChI=1S/C15H19NO3/c17-10-7-12-5-8-16(9-6-12)15(19)14-3-1-13(11-18)2-4-14/h1-4,11-12,17H,5-10H2 | | Definition date: | 2021-04-12 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde |
|
 | | 6F5 | | Name: | 6-methylheptanoic acid | | Formula: | C8 H16 O2 | | SMILES: | CC(C)CCCCC(O)=O | | InChi: | InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10) | | Definition date: | 2016-04-13 | | Last modified: | 2024-09-27 | | Release date: | 2016-09-21 | | Identifier: | 6-methylheptanoic acid |
|
 | | V4N | | Name: | (5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate | | Formula: | C14 H8 Cl N O5 | | SMILES: | [O-][N+](=O)c1ccc(C=O)cc1OC(=O)c2cccc(Cl)c2 | | InChi: | InChI=1S/C14H8ClNO5/c15-11-3-1-2-10(7-11)14(18)21-13-6-9(8-17)4-5-12(13)16(19)20/h1-8H | | Definition date: | 2021-04-12 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | (5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate |
|
 | | V4T | | Name: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2 | | Formula: | C24 H21 Cl F2 N4 O3 | | SMILES: | C[CH]1CN2[CH](CCOc3c(Cl)c(c(F)c4ncnc2c34)c5c(O)cccc5F)CN1C(=O)C=C | | InChi: | InChI=1S/C24H21ClF2N4O3/c1-3-16(33)30-10-13-7-8-34-23-19-22(28-11-29-24(19)31(13)9-12(30)2)21(27)18(20(23)25)17-14(26)5-4-6-15(17)32/h3-6,11-13,32H,1,7-10H2,2H3/t12-,13+/m1/s1 | | Synonyms: | 146250992 | | Definition date: | 2021-04-12 | | Last modified: | 2024-09-27 | | Release date: | 2022-04-20 |
|
 | | 6FH | | Name: | (6~{S})-6-methyloctanoic acid | | Formula: | C9 H18 O2 | | SMILES: | CC[CH](C)CCCCC(O)=O | | InChi: | InChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m0/s1 | | Definition date: | 2016-04-13 | | Last modified: | 2024-09-27 | | Release date: | 2016-09-21 | | Identifier: | (6~{S})-6-methyloctanoic acid |
|
 | | V52 | | Name: | 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one | | Formula: | C24 H23 Cl N6 O2 | | SMILES: | CCC(=O)N1CCN2[CH](COc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1 | | InChi: | InChI=1S/C24H23ClN6O2/c1-3-19(32)30-6-7-31-14(10-30)11-33-23-21-18(26-12-27-24(21)31)8-15(22(23)25)20-13(2)4-5-17-16(20)9-28-29-17/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,28,29)/t14-/m0/s1 | | Definition date: | 2021-04-14 | | Last modified: | 2024-09-27 | | Release date: | 2022-04-20 |
|
 | | V53 | | Name: | 8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid | | Formula: | C11 H11 N2 O6 P | | SMILES: | Nc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O | | InChi: | InChI=1S/C11H11N2O6P/c12-7-3-1-2-6-9(19-5-20(16,17)18)4-8(11(14)15)13-10(6)7/h1-4H,5,12H2,(H,14,15)(H2,16,17,18) | | Definition date: | 2023-02-21 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-19 | | Identifier: | 8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid |
|
 | | 6FL | | Name: | 5,5,5,5',5',5'-hexafluoro-L-leucine | | Formula: | C6 H7 F6 N O2 | | SMILES: | FC(F)(F)C(CC(N)C(=O)O)C(F)(F)F | | InChi: | InChI=1S/C6H7F6NO2/c7-5(8,9)3(6(10,11)12)1-2(13)4(14)15/h2-3H,1,13H2,(H,14,15)/t2-/m0/s1 | | Definition date: | 2011-10-13 | | Last modified: | 2024-09-27 | | Identifier: | 5,5,5,5',5',5'-hexafluoro-L-leucine |
|
 | | V56 | | Name: | (4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione | | Formula: | C24 H36 Cl N3 O5 | | SMILES: | O=C1OC(CCCCCNC(CCC(NC(C(N1)CC(C)C)=O)CO)=O)c2cc(ccc2)Cl | | InChi: | InChI=1S/C24H36ClN3O5/c1-16(2)13-20-23(31)27-19(15-29)10-11-22(30)26-12-5-3-4-9-21(33-24(32)28-20)17-7-6-8-18(25)14-17/h6-8,14,16,19-21,29H,3-5,9-13,15H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t19-,20-,21-/m0/s1 | | Definition date: | 2016-09-30 | | Last modified: | 2024-09-27 | | Release date: | 2017-01-11 | | Identifier: | (4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione |
|
 | | 6FP | | Name: | 2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde | | Formula: | C7 H5 N5 O2 | | SMILES: | O=Cc2nc1c(N=C(N)NC1=O)nc2 | | InChi: | InChI=1S/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14) | | Synonyms: | 6-formylpterin | | Definition date: | 2012-09-04 | | Last modified: | 2024-09-27 | | Release date: | 2012-10-12 | | Identifier: | 2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde |
|
 | | 6FY | | Name: | (2~{S})-2-azanyl-4-[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic acid | | Formula: | C10 H19 N2 O7 P | | SMILES: | CC[CH](O[PH](=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O | | InChi: | InChI=1S/C10H19N2O7P/c1-2-7(9(15)12-5-8(13)14)19-20(18)4-3-6(11)10(16)17/h6-7,20H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7+/m0/s1 | | Definition date: | 2016-05-24 | | Last modified: | 2024-09-27 | | Release date: | 2016-09-28 | | Identifier: | (2~{S})-2-azanyl-4-[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic acid |
|
 | | 6G5 | | Name: | 4-chloro-L-tryptophan | | Formula: | C11 H11 Cl N2 O2 | | SMILES: | O=C(O)C(N)Cc1c[NH]c2cccc(Cl)c21 | | InChi: | InChI=1S/C11H11ClN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1 | | Definition date: | 2021-08-05 | | Last modified: | 2024-09-27 | | Release date: | 2022-08-03 | | Identifier: | 4-chloro-L-tryptophan |
|
