 | | LPI | | Name: | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-methionine | | Formula: | C13 H21 N2 O7 P S | | SMILES: | O=P(O)(O)OCc1cnc(c(c1CNC(CCSC)C(O)=O)O)C | | InChi: | InChI=1S/C13H21N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1 | | Definition date: | 2016-11-21 | | Last modified: | 2024-09-27 | | Release date: | 2017-10-11 | | Identifier: | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-methionine |
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 | | R1A | | Name: | 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE | | Formula: | C12 H21 N2 O3 S2 | | SMILES: | O=C(O)C(N)CSSCC1=CC([N+](=O)C1(C)C)(C)C | | InChi: | InChI=1S/C12H20N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9H,6-7,13H2,1-4H3/p+1/t9-/m0/s1 | | Synonyms: | S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) CYSTEINE | | Definition date: | 2005-06-03 | | Last modified: | 2024-09-27 | | Identifier: | 3-{[(2,2,5,5-tetramethyl-1-oxo-2,5-dihydro-1H-pyrrolium-3-yl)methyl]disulfanyl}-L-alanine |
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 | | ND7 | | Name: | 5'-O-[(S)-amino(hydroxy)phosphoryl]adenosine | | Formula: | C10 H15 N6 O6 P | | SMILES: | OP(OCC3C(C(O)C(n1cnc2c1ncnc2N)O3)O)(=O)N | | InChi: | InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1 | | Definition date: | 2019-05-10 | | Last modified: | 2024-09-27 | | Release date: | 2019-05-22 | | Identifier: | 5'-O-[(S)-amino(hydroxy)phosphoryl]adenosine |
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 | | THC | | Name: | N-METHYLCARBONYLTHREONINE | | Formula: | C6 H11 N O4 | | SMILES: | O=C(O)C(NC(=O)C)C(O)C | | InChi: | InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | N-acetyl-L-threonine |
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 | | REZ | | Name: | (2R)-2-AMINO-7-{[(1R)-1-CARBOXYETHYL]AMINO}-7-OXOHEPTANOIC ACID | | Formula: | C10 H18 N2 O5 | | SMILES: | O=C(O)C(NC(=O)CCCCC(N)C(=O)O)C | | InChi: | InChI=1S/C10H18N2O5/c1-6(9(14)15)12-8(13)5-3-2-4-7(11)10(16)17/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m1/s1 | | Definition date: | 2006-11-15 | | Last modified: | 2024-09-27 | | Identifier: | (2R)-2-amino-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid |
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 | | R1B | | Name: | S-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | | Formula: | C11 H20 N O3 S2 | | SMILES: | ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)C)(C)C | | InChi: | InChI=1S/C11H21NO3S2/c1-8-9(7-16-17(6,14)15)11(4,5)12(13)10(8,2)3/h13H,7H2,1-6H3 | | Definition date: | 2005-06-09 | | Last modified: | 2024-09-27 | | Identifier: | S-[(1-hydroxy-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
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 | | V0Q | | Name: | [4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol | | Formula: | C13 H20 N2 O3 S | | SMILES: | CCN1CCN(CC1)[S](=O)(=O)c2ccc(CO)cc2 | | InChi: | InChI=1S/C13H20N2O3S/c1-2-14-7-9-15(10-8-14)19(17,18)13-5-3-12(11-16)4-6-13/h3-6,16H,2,7-11H2,1H3 | | Definition date: | 2021-04-01 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | [4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol |
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 | | LPL | | Name: | LEU-HYDROXYETHYLENE-LEU | | Formula: | C13 H27 N O3 | | SMILES: | O=C(O)C(CC(C)C)CC(O)C(N)CC(C)C | | InChi: | InChI=1S/C13H27NO3/c1-8(2)5-10(13(16)17)7-12(15)11(14)6-9(3)4/h8-12,15H,5-7,14H2,1-4H3,(H,16,17)/t10-,11+,12+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | (2R,4S,5S)-5-amino-4-hydroxy-7-methyl-2-(2-methylpropyl)octanoic acid |
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 | | ND9 | | Name: | N-[[1-(4-azanyl-1-phenoxy-cyclohexyl)carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide | | Formula: | C21 H30 Cl N3 O3 | | SMILES: | N[CH]1CC[C](CC1)(Oc2ccccc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl | | InChi: | InChI=1S/C21H30ClN3O3/c22-14-19(26)24-15-16-8-12-25(13-9-16)20(27)21(10-6-17(23)7-11-21)28-18-4-2-1-3-5-18/h1-5,16-17H,6-15,23H2,(H,24,26)/t17-,21- | | Definition date: | 2022-08-17 | | Last modified: | 2024-09-27 | | Release date: | 2023-09-20 | | Identifier: | ~{N}-[[1-(4-azanyl-1-phenoxy-cyclohexyl)carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide |
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 | | QNN | | Name: | (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one | | Formula: | C8 H13 N O | | SMILES: | C[CH]1N2CCC(CC2)C1=O | | InChi: | InChI=1S/C8H13NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-7H,2-5H2,1H3/t6-/m0/s1 | | Definition date: | 2020-07-08 | | Last modified: | 2024-09-27 | | Release date: | 2021-12-08 | | Identifier: | (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one |
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 | | Q8F | | Name: | 4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide | | Formula: | C27 H24 Cl F5 N2 O4 | | SMILES: | COCCOCc1cc(F)ccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3C)C(F)(F)F)c(Cl)cc2F | | InChi: | InChI=1S/C27H24ClF5N2O4/c1-15-9-18(27(31,32)33)4-6-24(15)35-26(37)20-11-21(23(30)12-22(20)28)25(36)34-13-16-3-5-19(29)10-17(16)14-39-8-7-38-2/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,34,36)(H,35,37) | | Definition date: | 2022-10-14 | | Last modified: | 2024-09-27 | | Release date: | 2022-12-28 | | Identifier: | 4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide |
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 | | OZT | | Name: | (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid | | Formula: | C5 H7 N O4 | | SMILES: | C[CH]1OC(=O)N[CH]1C(O)=O | | InChi: | InChI=1S/C5H7NO4/c1-2-3(4(7)8)6-5(9)10-2/h2-3H,1H3,(H,6,9)(H,7,8)/t2-,3+/m1/s1 | | Definition date: | 2009-06-09 | | Last modified: | 2024-09-27 | | Identifier: | (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid |
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 | | OZU | | Name: | ~{N}-pyridin-3-ylpropanamide | | Formula: | C8 H10 N2 O | | SMILES: | CCC(=O)Nc1cccnc1 | | InChi: | InChI=1S/C8H10N2O/c1-2-8(11)10-7-4-3-5-9-6-7/h3-6H,2H2,1H3,(H,10,11) | | Definition date: | 2022-09-28 | | Last modified: | 2024-09-27 | | Release date: | 2022-10-05 | | Identifier: | ~{N}-pyridin-3-ylpropanamide |
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 | | Q8H | | Name: | ~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide | | Formula: | C13 H12 N2 O Se | | SMILES: | [SeH]c1ccccc1C(=O)NCc2cccnc2 | | InChi: | InChI=1S/C13H12N2OSe/c16-13(11-5-1-2-6-12(11)17)15-9-10-4-3-7-14-8-10/h1-8,17H,9H2,(H,15,16) | | Definition date: | 2020-05-26 | | Last modified: | 2024-09-27 | | Release date: | 2020-09-16 | | Identifier: | ~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide |
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 | | V0T | | Name: | 1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol | | Formula: | C12 H17 N O4 S | | SMILES: | OCc1ccc(cc1)[S](=O)(=O)N2CCC(O)CC2 | | InChi: | InChI=1S/C12H17NO4S/c14-9-10-1-3-12(4-2-10)18(16,17)13-7-5-11(15)6-8-13/h1-4,11,14-15H,5-9H2 | | Definition date: | 2021-04-01 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol |
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 | | OZW | | Name: | phenylhydrazinyl phenylalanine | | Formula: | C15 H17 N3 O2 | | SMILES: | N[CH](Cc1ccc(NNc2ccccc2)cc1)C(O)=O | | InChi: | InChI=1S/C15H17N3O2/c16-14(15(19)20)10-11-6-8-13(9-7-11)18-17-12-4-2-1-3-5-12/h1-9,14,17-18H,10,16H2,(H,19,20)/t14-/m0/s1 | | Definition date: | 2020-04-13 | | Last modified: | 2024-09-27 | | Release date: | 2020-07-22 | | Identifier: | (2~{S})-2-azanyl-3-[4-(2-phenylhydrazinyl)phenyl]propanoic acid |
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 | | R1F | | Name: | S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | | Formula: | C16 H22 N O3 S2 | | SMILES: | ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)c2ccccc2)(C)C | | InChi: | InChI=1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3 | | Definition date: | 2005-06-03 | | Last modified: | 2024-09-27 | | Identifier: | S-[(1-hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
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 | | NDD | | Name: | 2,6-DICARBOXYNAPHTHALENE | | Formula: | C12 H8 O4 | | SMILES: | O=C(O)c1ccc2c(c1)ccc(C(=O)O)c2 | | InChi: | InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16) | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | naphthalene-2,6-dicarboxylic acid |
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 | | V0W | | Name: | 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane | | Formula: | C13 H20 N2 O2 S | | SMILES: | CN1CCCN(CC1)[S](=O)(=O)c2ccc(C)cc2 | | InChi: | InChI=1S/C13H20N2O2S/c1-12-4-6-13(7-5-12)18(16,17)15-9-3-8-14(2)10-11-15/h4-7H,3,8-11H2,1-2H3 | | Definition date: | 2021-04-01 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane |
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 | | RF6 | | Name: | 4,6-diethylpyrimidin-2-amine | | Formula: | C8 H13 N3 | | SMILES: | CCc1cc(CC)nc(N)n1 | | InChi: | InChI=1S/C8H13N3/c1-3-6-5-7(4-2)11-8(9)10-6/h5H,3-4H2,1-2H3,(H2,9,10,11) | | Synonyms: | 4,6-bis(ethenyl)pyrimidin-2-amine (precursor) | | Definition date: | 2022-11-30 | | Last modified: | 2024-09-27 | | Release date: | 2023-03-08 | | Identifier: | 4,6-diethylpyrimidin-2-amine |
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 | | QNT | | Name: | 3,6-dimethylcatechol cysteine | | Formula: | C11 H15 N O4 S | | SMILES: | Cc1cc(SC[CH](N)C(O)=O)c(C)c(O)c1O | | InChi: | InChI=1S/C11H15NO4S/c1-5-3-8(6(2)10(14)9(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-[2,5-dimethyl-3,4-bis(oxidanyl)phenyl]sulfanyl-propanoic acid |
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 | | LBF | | Name: | Leptomycin B | | Formula: | C33 H48 O6 | | SMILES: | O=C(O)C=C(/C)CC(C)C(O)C(C(=O)C(/C=C(/C=C/CC(/C=C(C=CC1OC(=O)C=CC1C)CC)C)C)C)C | | InChi: | InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1 | | Definition date: | 2012-10-11 | | Last modified: | 2024-09-27 | | Release date: | 2013-01-04 | | Identifier: | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid |
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 | | THJ | | Name: | THIOSULFATE | | Formula: | O3 S2 | | SMILES: | [O-]S([S-])(=O)=O | | InChi: | InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | thiosulfate |
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 | | NDG | | Name: | 2-acetamido-2-deoxy-alpha-D-glucopyranose | | Formula: | C8 H15 N O6 | | SMILES: | O=C(NC1C(O)C(O)C(OC1O)CO)C | | InChi: | InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1 | | Synonyms: | N-acetyl-alpha-D-glucosamine | | Definition date: | 2002-07-02 | | Last modified: | 2024-09-27 | | Identifier: | 2-(acetylamino)-2-deoxy-alpha-D-glucopyranose |
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 | | R1L | | Name: | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile | | Formula: | C36 H40 F N9 O3 | | SMILES: | c2(cc(Oc1ccccc1)ccc2c3c7c(n(n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN(CC5)C6COC6)=O)ncnc7N)F | | InChi: | InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1 | | Synonyms: | Rilzabrutinib | | Definition date: | 2020-12-23 | | Last modified: | 2024-09-27 | | Release date: | 2022-06-29 | | Identifier: | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile |
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