 | | TY9 | | Name: | 3,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine | | Formula: | C9 H11 N O7 | | SMILES: | O=C(O)C(N)Cc1cc(O)c(OO)c(OO)c1 | | InChi: | InChI=1S/C9H11NO7/c10-5(9(12)13)1-4-2-6(11)8(17-15)7(3-4)16-14/h2-3,5,11,14-15H,1,10H2,(H,12,13)/t5-/m0/s1 | | Definition date: | 2010-07-19 | | Last modified: | 2024-09-27 | | Identifier: | 3,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine |
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 | | VLE | | Name: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one | | Formula: | C25 H25 Cl N6 O2 | | SMILES: | CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1 | | InChi: | InChI=1S/C25H25ClN6O2/c1-3-20(33)31-7-8-32-15(12-31)6-9-34-24-22-19(27-13-28-25(22)32)10-16(23(24)26)21-14(2)4-5-18-17(21)11-29-30-18/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3,(H,29,30)/t15-/m0/s1 | | Definition date: | 2021-05-27 | | Last modified: | 2024-09-27 | | Release date: | 2022-04-20 |
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 | | T4V | | Name: | 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one | | Formula: | C17 H20 N2 O | | SMILES: | N1(CCN(CC1)C(C)=O)Cc2cccc3ccccc23 | | InChi: | InChI=1S/C17H20N2O/c1-14(20)19-11-9-18(10-12-19)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-8H,9-13H2,1H3 | | Definition date: | 2020-03-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one |
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 | | WGU | | Name: | (1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C24 H36 F N3 O9 S | | SMILES: | CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C24H36FN3O9S/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22-/m0/s1 | | Definition date: | 2022-09-08 | | Last modified: | 2024-09-27 | | Release date: | 2022-09-14 | | Identifier: | (1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | SQW | | Name: | propan-2-yl 4-indol-1-yl-4-oxidanylidene-butanoate | | Formula: | C15 H17 N O3 | | SMILES: | CC(C)OC(=O)CCC(=O)n1ccc2ccccc12 | | InChi: | InChI=1S/C15H17NO3/c1-11(2)19-15(18)8-7-14(17)16-10-9-12-5-3-4-6-13(12)16/h3-6,9-11H,7-8H2,1-2H3 | | Definition date: | 2020-11-30 | | Last modified: | 2024-09-27 | | Release date: | 2021-08-04 | | Identifier: | propan-2-yl 4-indol-1-yl-4-oxidanylidene-butanoate |
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 | | SBL | | Name: | L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE | | Formula: | C17 H22 B N2 O6 | | SMILES: | O=C(O)C(N)CO[B-](O)(O)C(NC(=O)C)Cc2cccc1ccccc12 | | InChi: | InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/t15-,16-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | [(1R)-1-(acetylamino)-2-naphthalen-1-ylethyl](dihydroxy)(L-serinato-kappaO~3~)borate(1-) |
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 | | TJK | | Name: | 2-bromanyl-4-[2-(5-bromanyl-2-fluoranyl-phenyl)imidazol-1-yl]benzaldehyde | | Formula: | C16 H9 Br2 F N2 O | | SMILES: | Fc1ccc(Br)cc1c2nccn2c3ccc(C=O)c(Br)c3 | | InChi: | InChI=1S/C16H9Br2FN2O/c17-11-2-4-15(19)13(7-11)16-20-5-6-21(16)12-3-1-10(9-22)14(18)8-12/h1-9H | | Synonyms: | PC2068B | | Definition date: | 2020-12-22 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-16 | | Identifier: | 2-bromanyl-4-[2-(5-bromanyl-2-fluoranyl-phenyl)imidazol-1-yl]benzaldehyde |
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 | | T4W | | Name: | 2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide | | Formula: | C16 H14 N2 O S2 | | SMILES: | SCCNC(=O)c1ccccc1Sc2ccccc2C#N | | InChi: | InChI=1S/C16H14N2OS2/c17-11-12-5-1-3-7-14(12)21-15-8-4-2-6-13(15)16(19)18-9-10-20/h1-8,20H,9-10H2,(H,18,19) | | Definition date: | 2020-12-15 | | Last modified: | 2024-09-27 | | Release date: | 2021-07-07 | | Identifier: | 2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide |
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 | | 44S | | Name: | 2-deoxy-6-O-phosphono-beta-D-lyxo-hexofuranose | | Formula: | C6 H13 O8 P | | SMILES: | O=P(O)(O)OCC(O)C1OC(O)CC1O | | InChi: | InChI=1S/C6H13O8P/c7-3-1-5(9)14-6(3)4(8)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6-/m1/s1 | | Synonyms: | tagatose-6-phosphate, bound form | | Definition date: | 2015-02-11 | | Last modified: | 2024-09-27 | | Release date: | 2016-01-20 | | Identifier: | 2-deoxy-6-O-phosphono-beta-D-lyxo-hexofuranose |
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 | | T4Y | | Name: | 1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one | | Formula: | C15 H22 N2 O | | SMILES: | N2(CCCN(Cc1ccccc1C)CC2)C(=O)C | | InChi: | InChI=1S/C15H22N2O/c1-13-6-3-4-7-15(13)12-16-8-5-9-17(11-10-16)14(2)18/h3-4,6-7H,5,8-12H2,1-2H3 | | Definition date: | 2020-03-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | 1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one |
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 | | XV1 | | Name: | 7-(2-fluorobenzyl)quinolin-8-ol | | Formula: | C16 H12 F N O | | SMILES: | Fc1ccccc1Cc2c(O)c3ncccc3cc2 | | InChi: | InChI=1S/C16H12FNO/c17-14-6-2-1-4-12(14)10-13-8-7-11-5-3-9-18-15(11)16(13)19/h1-9,19H,10H2 | | Definition date: | 2009-09-11 | | Last modified: | 2024-09-27 | | Identifier: | 7-(2-fluorobenzyl)quinolin-8-ol |
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 | | T4Z | | Name: | 2-(4-chlorophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)ethanamide | | Formula: | C11 H14 Cl N O S2 | | SMILES: | SCCCNC(=O)CSc1ccc(Cl)cc1 | | InChi: | InChI=1S/C11H14ClNOS2/c12-9-2-4-10(5-3-9)16-8-11(14)13-6-1-7-15/h2-5,15H,1,6-8H2,(H,13,14) | | Definition date: | 2020-12-15 | | Last modified: | 2024-09-27 | | Release date: | 2021-07-07 | | Identifier: | 2-(4-chlorophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)ethanamide |
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 | | T51 | | Name: | N-[2-({2-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide | | Formula: | C34 H35 N5 O5 | | SMILES: | O=[N+](c1cc(ccc1)C(=O)Nc2c(cccc2)OCc3ccccc3CNC(=O)c4ccc(cc4)CN5CCN(CC5)C)[O-] | | InChi: | InChI=1S/C34H35N5O5/c1-37-17-19-38(20-18-37)23-25-13-15-26(16-14-25)33(40)35-22-28-7-2-3-8-29(28)24-44-32-12-5-4-11-31(32)36-34(41)27-9-6-10-30(21-27)39(42)43/h2-16,21H,17-20,22-24H2,1H3,(H,35,40)(H,36,41) | | Definition date: | 2015-09-30 | | Last modified: | 2024-09-27 | | Release date: | 2016-09-21 | | Identifier: | N-[2-({2-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide |
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 | | XV4 | | Name: | N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Formula: | C23 H32 N4 O5 | | SMILES: | C3(C(CC(NC(C(CC(C)C)NC(c1nc2c(c1)c(OC)ccc2)=O)=O)CO)CCN3)=O | | InChi: | InChI=1S/C23H32N4O5/c1-13(2)9-18(22(30)25-15(12-28)10-14-7-8-24-21(14)29)27-23(31)19-11-16-17(26-19)5-4-6-20(16)32-3/h4-6,11,13-15,18,26,28H,7-10,12H2,1-3H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15-,18-/m0/s1 | | Definition date: | 2021-01-14 | | Last modified: | 2024-09-27 | | Release date: | 2021-07-07 | | Identifier: | N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
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 | | TYI | | Name: | 3,5-DIIODOTYROSINE | | Formula: | C9 H9 I2 N O3 | | SMILES: | Ic1cc(cc(I)c1O)CC(C(=O)O)N | | InChi: | InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 3,5-diiodo-L-tyrosine |
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 | | SR2 | | Name: | (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide | | Formula: | C20 H20 Br N5 O | | SMILES: | Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)/C=C/CN(C)C | | InChi: | InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+ | | Definition date: | 2007-08-06 | | Last modified: | 2024-09-27 | | Identifier: | (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide |
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 | | SR3 | | Name: | (2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid | | Formula: | C10 H16 N2 O8 S | | SMILES: | O=C(O)C(NC=CC=O)C(C(=O)OCC(=O)N)(C)S(O)O | | InChi: | InChI=1S/C10H16N2O8S/c1-10(21(18)19,9(17)20-5-6(11)14)7(8(15)16)12-3-2-4-13/h2-4,7,12,18-19,21H,5H2,1H3,(H2,11,14)(H,15,16)/b3-2+/t7-,10+/m0/s1 | | Definition date: | 2011-05-12 | | Last modified: | 2024-09-27 | | Identifier: | (2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid (non-preferred name) |
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 | | T53 | | Name: | N-[2-({3-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide | | Formula: | C34 H35 N5 O5 | | SMILES: | O=[N+]([O-])c1cccc(c1)C(=O)Nc2ccccc2OCc3cc(ccc3)CNC(=O)c4ccc(cc4)CN5CCN(CC5)C | | InChi: | InChI=1S/C34H35N5O5/c1-37-16-18-38(19-17-37)23-25-12-14-28(15-13-25)33(40)35-22-26-6-4-7-27(20-26)24-44-32-11-3-2-10-31(32)36-34(41)29-8-5-9-30(21-29)39(42)43/h2-15,20-21H,16-19,22-24H2,1H3,(H,35,40)(H,36,41) | | Definition date: | 2015-09-30 | | Last modified: | 2024-09-27 | | Release date: | 2016-09-21 | | Identifier: | N-[2-({3-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide |
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 | | TYJ | | Name: | 2,5-dihydroxy-N-methyl-L-tyrosine | | Formula: | C10 H13 N O5 | | SMILES: | O=C(O)C(NC)Cc1c(O)cc(O)c(O)c1 | | InChi: | InChI=1S/C10H13NO5/c1-11-6(10(15)16)2-5-3-8(13)9(14)4-7(5)12/h3-4,6,11-14H,2H2,1H3,(H,15,16)/t6-/m0/s1 | | Definition date: | 2011-02-09 | | Last modified: | 2024-09-27 | | Identifier: | 2,5-dihydroxy-N-methyl-L-tyrosine |
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 | | XV9 | | Name: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate | | Formula: | C36 H46 N6 O5 | | SMILES: | CC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C(=O)N[CH](Cc2ccccc2)C(=O)N(C)N(Cc3ccccc3)C=N)C(C)(C)C | | InChi: | InChI=1S/C36H46N6O5/c1-6-29(39-35(46)47-24-28-20-14-9-15-21-28)32(43)40-31(36(2,3)4)33(44)38-30(22-26-16-10-7-11-17-26)34(45)41(5)42(25-37)23-27-18-12-8-13-19-27/h7-21,25,29-31,37H,6,22-24H2,1-5H3,(H,38,44)(H,39,46)(H,40,43)/b37-25-/t29-,30-,31+/m0/s1 | | Definition date: | 2023-11-14 | | Last modified: | 2024-09-27 | | Release date: | 2024-07-03 | | Identifier: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate |
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 | | ZFB | | Name: | (3R)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-OXO-4-PHENYLBUTANE-1-DIAZONIUM | | Formula: | C18 H18 N3 O3 | | SMILES: | N#[N+]CC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2 | | InChi: | InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m1/s1 | | Definition date: | 2003-07-07 | | Last modified: | 2024-09-27 | | Identifier: | (3R)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium |
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 | | 451 | | Name: | N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide | | Formula: | C22 H27 N O7 | | SMILES: | O=C(Nc2ccc1OCCOCCOc3ccccc3OCCOCCOc1c2)C | | InChi: | InChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24) | | Synonyms: | N-(Dibenzo-18-crown-6-ether)-acetamide | | Definition date: | 2009-01-28 | | Last modified: | 2024-09-27 | | Identifier: | N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide |
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 | | ZX0 | | Name: | (3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline | | Formula: | C12 H22 N4 O6 S | | SMILES: | O=S(=O)(O)NC2C(C(=O)O)N(C(=O)NC1CCCNCC1)CC2 | | InChi: | InChI=1S/C12H22N4O6S/c17-11(18)10-9(15-23(20,21)22)4-7-16(10)12(19)14-8-2-1-5-13-6-3-8/h8-10,13,15H,1-7H2,(H,14,19)(H,17,18)(H,20,21,22)/t8-,9+,10-/m0/s1 | | Definition date: | 2009-12-03 | | Last modified: | 2024-09-27 | | Identifier: | (3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline |
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 | | ZFG | | Name: | 4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline | | Formula: | C16 H19 N S | | SMILES: | C/C(=CC)c1ccc(s1)c1ccc(cc1)N(C)C | | InChi: | InChI=1S/C16H19NS/c1-5-12(2)15-10-11-16(18-15)13-6-8-14(9-7-13)17(3)4/h5-11H,1-4H3/b12-5+ | | Definition date: | 2021-04-16 | | Last modified: | 2024-09-27 | | Release date: | 2022-01-12 | | Identifier: | 4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline |
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 | | TYN | | Name: | AMINOBENZOFURAZAN-O-TYROSINE | | Formula: | C15 H16 N4 O4 | | SMILES: | O=C(O)C(N)Cc3ccc(Oc2ccc(c1NONc12)N)cc3 | | InChi: | InChI=1S/C15H16N4O4/c16-10-5-6-12(14-13(10)18-23-19-14)22-9-3-1-8(2-4-9)7-11(17)15(20)21/h1-6,11,18-19H,7,16-17H2,(H,20,21)/t11-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | O-(7-amino-1,3-dihydro-2,1,3-benzoxadiazol-4-yl)-L-tyrosine |
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