 | | TSQ | | Name: | 4-(trimethylsilyl)-L-phenylalanine | | Formula: | C12 H19 N O2 Si | | SMILES: | c1cc(CC(C(O)=O)N)ccc1[Si](C)(C)C | | InChi: | InChI=1S/C12H19NO2Si/c1-16(2,3)10-6-4-9(5-7-10)8-11(13)12(14)15/h4-7,11H,8,13H2,1-3H3,(H,14,15)/t11-/m0/s1 | | Definition date: | 2019-02-04 | | Last modified: | 2024-09-27 | | Release date: | 2020-09-09 | | Identifier: | 4-(trimethylsilyl)-L-phenylalanine |
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 | | 41Q | | Name: | 4-imino-L-homoserine | | Formula: | C4 H8 N2 O3 | | SMILES: | O=C(O)C(N)CC(=[N@H])O | | InChi: | InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 | | Definition date: | 2015-01-15 | | Last modified: | 2024-09-27 | | Release date: | 2015-10-07 | | Identifier: | 4-imino-L-homoserine |
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 | | 8E7 | | Name: | 2-(decylamino)ethane-1-thiol | | Formula: | C12 H27 N S | | SMILES: | CCCCCCCCCCNCCS | | InChi: | InChI=1S/C12H27NS/c1-2-3-4-5-6-7-8-9-10-13-11-12-14/h13-14H,2-12H2,1H3 | | Definition date: | 2017-01-27 | | Last modified: | 2024-09-27 | | Release date: | 2017-06-14 | | Identifier: | 2-(decylamino)ethane-1-thiol |
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 | | MEN | | Name: | N-METHYL ASPARAGINE | | Formula: | C5 H10 N2 O3 | | SMILES: | O=C(NC)CC(N)C(=O)O | | InChi: | InChI=1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | N-methyl-L-asparagine |
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 | | MND | | Name: | N-methyl-D-asparagine | | Formula: | C5 H10 N2 O3 | | SMILES: | O=C(NC)CC(N)C(=O)O | | InChi: | InChI=1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 | | Definition date: | 2008-06-02 | | Last modified: | 2024-09-27 | | Identifier: | N-methyl-D-asparagine |
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 | | OZI | | Name: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide | | Formula: | C18 H18 Cl3 N3 O2 S | | SMILES: | ClCC(=O)N1CCN([CH](C1)C(=O)NCc2sccc2)c3ccc(Cl)c(Cl)c3 | | InChi: | InChI=1S/C18H18Cl3N3O2S/c19-9-17(25)23-5-6-24(12-3-4-14(20)15(21)8-12)16(11-23)18(26)22-10-13-2-1-7-27-13/h1-4,7-8,16H,5-6,9-11H2,(H,22,26)/t16-/m0/s1 | | Definition date: | 2022-09-28 | | Last modified: | 2024-09-27 | | Release date: | 2023-08-09 | | Identifier: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide |
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 | | 05Y | | Name: | ~{N}-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]propanamide | | Formula: | C17 H18 N4 O | | SMILES: | CCC(=O)Nc1nc2ccccc2n1CCc3ccccn3 | | InChi: | InChI=1S/C17H18N4O/c1-2-16(22)20-17-19-14-8-3-4-9-15(14)21(17)12-10-13-7-5-6-11-18-13/h3-9,11H,2,10,12H2,1H3,(H,19,20,22) | | Definition date: | 2021-06-03 | | Last modified: | 2024-09-27 | | Release date: | 2022-04-06 | | Identifier: | ~{N}-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]propanamide |
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 | | CZO | | Name: | [(2R,4S)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid | | Formula: | C15 H21 N3 O6 | | SMILES: | O=C1N(CC(=O)O)C(O)(NC1Cc2ccc(O)cc2)C(N)C(O)C | | InChi: | InChI=1S/C15H21N3O6/c1-8(19)13(16)15(24)17-11(14(23)18(15)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,11,13,17,19-20,24H,6-7,16H2,1H3,(H,21,22)/t8-,11+,13+,15-/m1/s1 | | Definition date: | 2008-12-17 | | Last modified: | 2024-09-27 | | Identifier: | [(2R,4S)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid |
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 | | ASN | | Name: | ASPARAGINE | | Formula: | C4 H8 N2 O3 | | SMILES: | O=C(N)CC(N)C(=O)O | | InChi: | InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | L-asparagine |
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 | | DSG | | Name: | D-ASPARAGINE | | Formula: | C4 H8 N2 O3 | | SMILES: | O=C(N)CC(N)C(=O)O | | InChi: | InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 | | Definition date: | 2004-06-28 | | Last modified: | 2023-11-03 | | Identifier: | D-asparagine |
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 | | FNE | | Name: | (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI) | | Formula: | C3 Fe Ni O3 S | | SMILES: | [Fe]S[Ni].[C-]#[O+].[C-]#[O+].[C-]#[O+] | | InChi: | InChI=1S/3CO.Fe.Ni.S/c3*1-2 | | Definition date: | 2000-06-21 | | Last modified: | 2023-09-23 | | Identifier: | 3,3,3-tris($l^{3}-oxidanylidynemethyl)-1-thia-2$l^{2}-nickela-3$l^{5}-ferracyclopropane |
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 | | XZJ | | Name: | {(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate | | Formula: | C22 H38 O5 | | SMILES: | CC(C)CC(CC(C)C)C[C@H]=C1C(=O)OC(C1)(CO)COC(C(C)(C)C)=O | | InChi: | InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9+/t22-/m1/s1 | | Synonyms: | AJH-836 | | Definition date: | 2021-01-22 | | Last modified: | 2022-04-29 | | Release date: | 2022-05-04 | | Identifier: | {(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate |
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 | | JAX | | Name: | (E)-3-(1H-indol-3-yl)-2-oxidanyl-but-2-enoic acid | | Formula: | C12 H11 N O3 | | SMILES: | CC(=C(O)C(O)=O)c1c[nH]c2ccccc12 | | InChi: | InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-6,13-14H,1H3,(H,15,16)/b11-7+ | | Definition date: | 2021-05-10 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | (~{E})-3-(1~{H}-indol-3-yl)-2-oxidanyl-but-2-enoic acid |
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 | | BMR | | Name: | ((2R,3S,5R)-3-hydroxy-5-(3-methoxynaphthalen-2-yl)methyl-tetrahydrogen-triphosphate | | Formula: | C16 H21 O13 P3 | | SMILES: | COc1cc2ccccc2cc1[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 | | InChi: | InChI=1S/C16H21O13P3/c1-25-14-7-11-5-3-2-4-10(11)6-12(14)15-8-13(17)16(27-15)9-26-31(21,22)29-32(23,24)28-30(18,19)20/h2-7,13,15-17H,8-9H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/p-4/t13-,15+,16+/m0/s1 | | Synonyms: | dNaM-Triphosphate | | Definition date: | 2013-10-02 | | Last modified: | 2021-03-01 | | Release date: | 2013-12-11 | | Identifier: | [[(2R,3S,5R)-5-(3-methoxynaphthalen-2-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
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 | | X4V | | Name: | N~4~,N~4~-dimethylpyridine-2,4-diamine | | Formula: | C7 H11 N3 | | SMILES: | CN(C)c1ccnc(c1)N | | InChi: | InChI=1S/C7H11N3/c1-10(2)6-3-4-9-7(8)5-6/h3-5H,1-2H3,(H2,8,9) | | Definition date: | 2020-11-30 | | Last modified: | 2020-12-04 | | Release date: | 2020-12-09 | | Identifier: | N~4~,N~4~-dimethylpyridine-2,4-diamine |
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 | | HSS | | Name: | 5'-O-[(L-HISTIDYLAMINO)SULFONYL]ADENOSINE | | Formula: | C16 H21 N9 O7 S | | SMILES: | O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc4cncn4 | | InChi: | InChI=1S/C16H21N9O7S/c17-8(1-7-2-19-4-20-7)15(28)24-33(29,30)31-3-9-11(26)12(27)16(32-9)25-6-23-10-13(18)21-5-22-14(10)25/h2,4-6,8-9,11-12,16,26-27H,1,3,17H2,(H,19,20)(H,24,28)(H2,18,21,22)/t8-,9+,11+,12+,16+/m0/s1 | | Synonyms: | 5'-O-[N-(L-HISTIDYL)SULFAMOYL]ADENOSINE | | Definition date: | 2007-05-25 | | Last modified: | 2020-06-17 | | Identifier: | 5'-O-(L-histidylsulfamoyl)adenosine |
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 | | 3MO | | Name: | 3-METHYL-1,3-OXAZOLIDIN-2-ONE | | Formula: | C4 H7 N O2 | | SMILES: | O=C1OCCN1C | | InChi: | InChI=1S/C4H7NO2/c1-5-2-3-7-4(5)6/h2-3H2,1H3 | | Synonyms: | 3-METHYL-2-OXAZOLIDINONE | | Definition date: | 2006-07-21 | | Last modified: | 2020-06-17 | | Identifier: | 3-methyl-1,3-oxazolidin-2-one |
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 | | BHE | | Name: | octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside | | Formula: | C20 H38 O10 | | SMILES: | O(CCCCCCCC)C2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO | | InChi: | InChI=1S/C20H38O10/c1-3-4-5-6-7-8-9-27-20-18(16(25)14(23)12(10-21)29-20)30-19-17(26)15(24)13(22)11(2)28-19/h11-26H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16-,17-,18+,19-,20+/m0/s1 | | Synonyms: | H-antigen acceptor | | Definition date: | 2008-01-04 | | Last modified: | 2020-06-17 | | Identifier: | octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside |
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 | | BM0 | | Name: | 1-butyl-3-methyl-1H-imidazol-3-ium | | Formula: | C8 H15 N2 | | SMILES: | C(C)CCn1cc[n+](c1)C | | InChi: | InChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1 | | Synonyms: | 1-butyl-3-methylimidazolium | | Definition date: | 2015-07-24 | | Last modified: | 2020-06-17 | | Release date: | 2015-11-04 | | Identifier: | 1-butyl-3-methyl-1H-imidazol-3-ium |
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 | | AR1 | | Name: | (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1-METHYL-1
H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL-AMMONIUM | | Formula: | C20 H28 N11 O4 | | SMILES: | O=C(c1nc(NC=O)cn1C)Nc3nc(C(=O)Nc2nc(C(=O)NCC[NH+](C)C)n(c2)C)n(c3)C | | InChi: | InChI=1S/C20H27N11O4/c1-28(2)7-6-21-18(33)15-24-13(9-30(15)4)26-20(35)17-25-14(10-31(17)5)27-19(34)16-23-12(22-11-32)8-29(16)3/h8-11H,6-7H2,1-5H3,(H,21,33)(H,22,32)(H,26,35)(H,27,34)/p+1 | | Synonyms: | TRI-IMIDAZOLE DNA MINOR GROOVE BINDER | | Definition date: | 1999-07-16 | | Last modified: | 2020-06-17 | | Identifier: | 2-({[4-({[4-({[4-(formylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-N,N-dimethylethanaminium |
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 | | DM5 | | Name: | IDARUBICIN | | Formula: | C26 H27 N O9 | | SMILES: | O=C2c1c(O)c5c(c(O)c1C(=O)c3ccccc23)CC(O)(C(=O)C)CC5OC4OC(C(O)C(N)C4)C | | InChi: | InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1 | | Synonyms: | 4-DEMETHOXY-DAUNORUBICIN | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | (1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside |
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 | | DNA | | Name: | 1,4-dihydroxy-2-naphthoic acid | | Formula: | C11 H8 O4 | | SMILES: | O=C(O)c2cc(O)c1ccccc1c2O | | InChi: | InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15) | | Synonyms: | 1,4-dihydroxynaphthalene-2-carboxylic acid | | Definition date: | 2009-07-10 | | Last modified: | 2020-06-17 | | Identifier: | 1,4-dihydroxynaphthalene-2-carboxylic acid |
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 | | 37T | | Name: | THEOBROMINE | | Formula: | C7 H8 N4 O2 | | SMILES: | O=C2N(c1ncn(c1C(=O)N2)C)C | | InChi: | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) | | Synonyms: | 3,7-DIMETHYLXANTHINE | | Definition date: | 2007-03-02 | | Last modified: | 2020-05-26 | | Identifier: | 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
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 | | S3V | | Name: | pyridine-4-carboxylic acid | | Formula: | C6 H5 N O2 | | SMILES: | OC(=O)c1ccncc1 | | InChi: | InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) | | Definition date: | 2020-03-04 | | Last modified: | 2020-04-17 | | Release date: | 2020-04-22 | | Identifier: | pyridine-4-carboxylic acid |
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 | | OKZ | | Name: | 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide | | Formula: | C13 H14 N2 O4 S | | SMILES: | CCCN[S](=O)(=O)c1ccc(cc1)N2C(=O)C=CC2=O | | InChi: | InChI=1S/C13H14N2O4S/c1-2-9-14-20(18,19)11-5-3-10(4-6-11)15-12(16)7-8-13(15)17/h3-8,14H,2,9H2,1H3 | | Definition date: | 2020-03-19 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide |
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