 | | B93 | | Name: | (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid | | Formula: | C29 H35 N7 O7 | | SMILES: | CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C(CC2CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc5c4)C3=O | | InChi: | InChI=1S/C29H35N7O7/c1-17(37)22(14-25(38)39)33-27(41)24-12-19(11-18-5-3-2-4-6-18)15-35-28(42)34(29(43)36(24)35)10-9-30-26(40)20-7-8-21-23(13-20)32-16-31-21/h7-8,12-13,16,18,22,24H,2-6,9-11,14-15H2,1H3,(H,30,40)(H,31,32)(H,33,41)(H,38,39)/t22-,24-/m0/s1 | | Definition date: | 2009-11-05 | | Last modified: | 2024-09-27 | | Identifier: | (3S)-3-[[(8S)-2-[2-(1H-benzimidazol-5-ylcarbonylamino)ethyl]-6-(cyclohexylmethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid |
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 | | B94 | | Name: | (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid | | Formula: | C26 H30 Cl N5 O9 | | SMILES: | CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C[CH](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=O | | InChi: | InChI=1S/C26H30ClN5O9/c1-15(33)19(14-23(37)38)29-24(39)20-9-8-18(10-11-28-21(34)13-16-4-6-17(27)7-5-16)31-25(40)30(26(41)32(20)31)12-2-3-22(35)36/h4-9,18-20H,2-3,10-14H2,1H3,(H,28,34)(H,29,39)(H,35,36)(H,37,38)/t18-,19-,20-/m0/s1 | | Definition date: | 2009-11-05 | | Last modified: | 2024-09-27 | | Identifier: | (3S)-3-[[(5R,8S)-5-[2-[2-(4-chlorophenyl)ethanoylamino]ethyl]-2-(4-hydroxy-4-oxo-butyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid |
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 | | TZW | | Name: | 4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde | | Formula: | C12 H14 N2 O4 | | SMILES: | OC1CCN(CC1)c2cc(C=O)ccc2[N](=O)=O | | InChi: | InChI=1S/C12H14N2O4/c15-8-9-1-2-11(14(17)18)12(7-9)13-5-3-10(16)4-6-13/h1-2,7-8,10,16H,3-6H2 | | Definition date: | 2021-01-15 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde |
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 | | B9D | | Name: | 5-fluoro-alpha-L-idopyranose | | Formula: | C6 H11 F O6 | | SMILES: | FC1(OC(O)C(O)C(O)C1O)CO | | InChi: | InChI=1S/C6H11FO6/c7-6(1-8)4(11)2(9)3(10)5(12)13-6/h2-5,8-12H,1H2/t2-,3-,4+,5-,6+/m1/s1 | | Synonyms: | (2R,3R,4R,5S,6R)-6-fluoranyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol | | Definition date: | 2009-08-18 | | Last modified: | 2024-09-27 | | Identifier: | (2R,3R,4R,5S,6R)-6-fluoro-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrol (non-preferred name) |
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 | | BA0 | | Name: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide | | Formula: | C27 H31 N5 O3 | | SMILES: | C1CN(C(CC)=O)CCC1C3CCNc2c(C(N)=O)c(nn23)c4ccc(cc4)Oc5ccccc5 | | InChi: | InChI=1S/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,18,22,29H,2,12-17H2,1H3,(H2,28,34)/t22-/m0/s1 | | Synonyms: | Zanubrutinib | | Definition date: | 2019-01-30 | | Last modified: | 2024-09-27 | | Release date: | 2019-10-23 | | Identifier: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide |
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 | | U0R | | Name: | 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde | | Formula: | C13 H8 Br2 Cl N O2 | | SMILES: | O=Cc1ncc(Br)cc1OCc1cc(Br)ccc1Cl | | InChi: | InChI=1S/C13H8Br2ClNO2/c14-9-1-2-11(16)8(3-9)7-19-13-4-10(15)5-17-12(13)6-18/h1-6H,7H2 | | Definition date: | 2022-08-01 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-05 | | Identifier: | 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde |
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 | | U0Y | | Name: | 1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one | | Formula: | C14 H18 N2 O2 | | SMILES: | N2(CCN(C(c1ccc(cc1)C)=O)CC2)C(C)=O | | InChi: | InChI=1S/C14H18N2O2/c1-11-3-5-13(6-4-11)14(18)16-9-7-15(8-10-16)12(2)17/h3-6H,7-10H2,1-2H3 | | Definition date: | 2020-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-15 | | Identifier: | 1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one |
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 | | BAA | | Name: | (TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE | | Formula: | C11 H21 N3 O4 | | SMILES: | O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)N)C)C | | InChi: | InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | N-(tert-butoxycarbonyl)-L-alanyl-L-alaninamide |
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 | | BAF | | Name: | (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE | | Formula: | C11 H21 N3 O4 | | SMILES: | O=C(OC(C)(C)C)NC(C(=O)NC(NC=O)C)C | | InChi: | InChI=1S/C11H21N3O4/c1-7(9(16)14-8(2)12-6-15)13-10(17)18-11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,17)(H,14,16)/t7-,8-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | N~2~-(tert-butoxycarbonyl)-N-[(1S)-1-(formylamino)ethyl]-L-alaninamide |
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 | | BAL | | Name: | BETA-ALANINE | | Formula: | C3 H7 N O2 | | SMILES: | O=C(O)CCN | | InChi: | InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | beta-alanine |
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 | | U1A | | Name: | 1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one | | Formula: | C13 H18 N2 O3 S | | SMILES: | N1(CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C | | InChi: | InChI=1S/C13H18N2O3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-14(8-10-15)12(2)16/h3-6H,7-10H2,1-2H3 | | Definition date: | 2020-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-15 | | Identifier: | 1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
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 | | U1B | | Name: | 4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde | | Formula: | C12 H14 N2 O4 | | SMILES: | O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O | | InChi: | InChI=1S/C12H14N2O4/c15-8-9-3-4-11(14(17)18)12(6-9)13-5-1-2-10(16)7-13/h3-4,6,8,10,16H,1-2,5,7H2/t10-/m0/s1 | | Synonyms: | 4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde | | Definition date: | 2021-01-17 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde |
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 | | U1D | | Name: | N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide | | Formula: | C11 H14 N2 O2 S | | SMILES: | N(NC(C)=O)C(c2cc1CCCCc1s2)=O | | InChi: | InChI=1S/C11H14N2O2S/c1-7(14)12-13-11(15)10-6-8-4-2-3-5-9(8)16-10/h6H,2-5H2,1H3,(H,12,14)(H,13,15) | | Definition date: | 2020-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-15 | | Identifier: | N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide |
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 | | U1G | | Name: | 1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one | | Formula: | C11 H14 N2 O3 | | SMILES: | N1(CCN(CC1)C(C)=O)C(c2ccco2)=O | | InChi: | InChI=1S/C11H14N2O3/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3 | | Definition date: | 2020-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-15 | | Identifier: | 1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one |
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 | | U1M | | Name: | 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one | | Formula: | C14 H20 N2 O3 S | | SMILES: | N2(CCN(S(c1ccc(cc1C)C)(=O)=O)CC2)C(C)=O | | InChi: | InChI=1S/C14H20N2O3S/c1-11-4-5-14(12(2)10-11)20(18,19)16-8-6-15(7-9-16)13(3)17/h4-5,10H,6-9H2,1-3H3 | | Definition date: | 2020-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-15 | | Identifier: | 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
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 | | U1P | | Name: | 6-[(E)-iminomethyl]uridine 5'-phosphate | | Formula: | C10 H14 N3 O9 P | | SMILES: | O=C1NC(=O)N(C(C=[N@H])=C1)C2OC(C(O)C2O)COP(=O)(O)O | | InChi: | InChI=1S/C10H14N3O9P/c11-2-4-1-6(14)12-10(17)13(4)9-8(16)7(15)5(22-9)3-21-23(18,19)20/h1-2,5,7-9,11,15-16H,3H2,(H,12,14,17)(H2,18,19,20)/b11-2+/t5-,7-,8-,9-/m1/s1 | | Definition date: | 2008-10-23 | | Last modified: | 2024-09-27 | | Identifier: | 6-[(E)-iminomethyl]uridine 5'-(dihydrogen phosphate) |
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 | | U1R | | Name: | 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde | | Formula: | C17 H12 Br N O2 | | SMILES: | O=Cc1ncc(Br)cc1OCc1cc2ccccc2cc1 | | InChi: | InChI=1S/C17H12BrNO2/c18-15-8-17(16(10-20)19-9-15)21-11-12-5-6-13-3-1-2-4-14(13)7-12/h1-10H,11H2 | | Definition date: | 2022-08-02 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-28 | | Identifier: | 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde |
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 | | BB6 | | Name: | (2Z)-2-amino-3-sulfanylbut-2-enoic acid | | Formula: | C4 H7 N O2 S | | SMILES: | O=C(O)/C(N)=C(/S)C | | InChi: | InChI=1S/C4H7NO2S/c1-2(8)3(5)4(6)7/h8H,5H2,1H3,(H,6,7)/b3-2- | | Definition date: | 2009-01-15 | | Last modified: | 2024-09-27 | | Identifier: | (2Z)-2-amino-3-sulfanylbut-2-enoic acid |
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 | | BB7 | | Name: | (2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid | | Formula: | C5 H9 N O3 S | | SMILES: | O=C(O)/C(N)=C(/S)COC | | InChi: | InChI=1S/C5H9NO3S/c1-9-2-3(10)4(6)5(7)8/h10H,2,6H2,1H3,(H,7,8)/b4-3- | | Definition date: | 2009-01-15 | | Last modified: | 2024-09-27 | | Identifier: | (2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid |
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 | | BB8 | | Name: | (2S,3S)-BETA-HYDROXY-PHENYLALANINE | | Formula: | C9 H11 N O3 | | SMILES: | O=C(O)C(N)C(O)c1ccccc1 | | InChi: | InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1 | | Synonyms: | BETA-HYDROXY-PHENYLALANINE | | Definition date: | 2009-01-15 | | Last modified: | 2024-09-27 | | Identifier: | (betaS)-beta-hydroxy-L-phenylalanine |
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 | | BB9 | | Name: | (2Z)-2-amino-3-sulfanylprop-2-enoic acid | | Formula: | C3 H5 N O2 S | | SMILES: | O=C(O)/C(N)=C/S | | InChi: | InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1- | | Definition date: | 2009-01-15 | | Last modified: | 2024-09-27 | | Identifier: | (2Z)-2-amino-3-sulfanylprop-2-enoic acid |
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 | | BBC | | Name: | 3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL | | Formula: | C7 H16 N2 O2 S | | SMILES: | O=S(CC(=[N@H])CO)CCCCN | | InChi: | InChI=1S/C7H16N2O2S/c8-3-1-2-4-12(11)6-7(9)5-10/h9-10H,1-6,8H2/b9-7+/t12-/m0/s1 | | Definition date: | 2005-05-18 | | Last modified: | 2024-09-27 | | Identifier: | (2E)-3-[(S)-(4-aminobutyl)sulfinyl]-2-iminopropan-1-ol |
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 | | BBL | | Name: | N-[(BENZYLOXY)CARBONYL]-L-ALANINE | | Formula: | C11 H13 N O4 | | SMILES: | O=C(O)C(NC(=O)OCc1ccccc1)C | | InChi: | InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1 | | Synonyms: | N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE | | Definition date: | 2005-07-07 | | Last modified: | 2024-09-27 | | Identifier: | N-[(benzyloxy)carbonyl]-L-alanine |
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 | | BBR | | Name: | (3-bromo-2-oxo-propoxy)phosphonic acid | | Formula: | C3 H6 Br O5 P | | SMILES: | O=P(O)(O)OCC(=O)CBr | | InChi: | InChI=1S/C3H6BrO5P/c4-1-3(5)2-9-10(6,7)8/h1-2H2,(H2,6,7,8) | | Definition date: | 2007-10-25 | | Last modified: | 2024-09-27 | | Identifier: | 3-bromo-2-oxopropyl dihydrogen phosphate |
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 | | BBS | | Name: | 4-TERT-BUTYLBENZENESULFONIC ACID | | Formula: | C10 H14 O3 S | | SMILES: | O=S(=O)(O)c1ccc(cc1)C(C)(C)C | | InChi: | InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13) | | Definition date: | 2000-03-31 | | Last modified: | 2024-09-27 | | Identifier: | 4-tert-butylbenzenesulfonic acid |
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