 | | A1A4P | | Name: | (3P,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)quinolin-4(1H)-one | | Formula: | C24 H25 F N4 O3 | | SMILES: | CC(C)N1C=C(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O | | InChi: | InChI=1S/C24H25FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-20-17(10-19(21)25)23(31)18(12-28(20)14(2)3)16-9-7-6-8-15(16)4/h6-12,14,30H,5,13H2,1-4H3 | | Definition date: | 2024-09-04 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (3P,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)quinolin-4(1H)-one |
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 | | A1IAU | | Name: | 2-azanyl-5-(3-hydroxyphenyl)-3-oxidanyl-benzoic acid | | Formula: | C13 H11 N O4 | | SMILES: | Nc1c(O)cc(cc1C(O)=O)c2cccc(O)c2 | | InChi: | InChI=1S/C13H11NO4/c14-12-10(13(17)18)5-8(6-11(12)16)7-2-1-3-9(15)4-7/h1-6,15-16H,14H2,(H,17,18) | | Synonyms: | 2-amino-3-hydroxy-5-(3-hydroxyphenyl)benzoic acid | | Definition date: | 2024-05-09 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | 2-azanyl-5-(3-hydroxyphenyl)-3-oxidanyl-benzoic acid |
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 | | A1IAV | | Name: | 2-azanyl-5-(4-fluorophenyl)benzoic acid | | Formula: | C13 H10 F N O2 | | SMILES: | Nc1ccc(cc1C(O)=O)c2ccc(F)cc2 | | InChi: | InChI=1S/C13H10FNO2/c14-10-4-1-8(2-5-10)9-3-6-12(15)11(7-9)13(16)17/h1-7H,15H2,(H,16,17) | | Synonyms: | 2-amino-5-(4-fluorophenyl)benzoic acid | | Definition date: | 2024-05-09 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | 2-azanyl-5-(4-fluorophenyl)benzoic acid |
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 | | A1IAY | | Name: | 2-azanyl-5-(3-hydroxyphenyl)benzoic acid | | Formula: | C13 H11 N O3 | | SMILES: | Nc1ccc(cc1C(O)=O)c2cccc(O)c2 | | InChi: | InChI=1S/C13H11NO3/c14-12-5-4-9(7-11(12)13(16)17)8-2-1-3-10(15)6-8/h1-7,15H,14H2,(H,16,17) | | Synonyms: | 2-amino-5-(3-hydroxyphenyl)benzoic acid | | Definition date: | 2024-05-09 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | 2-azanyl-5-(3-hydroxyphenyl)benzoic acid |
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 | | A1IF6 | | Name: | (2~{R},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxane-2-carboxylic acid | | Formula: | C22 H34 N5 O15 P | | SMILES: | C[CH](O)[CH](NC(C)=O)[CH]1O[C](C[CH](O)[CH]1NC(C)=O)(O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N)C(O)=O | | InChi: | InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1 | | Definition date: | 2024-06-27 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (2~{R},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxane-2-carboxylic acid |
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 | | A1IGB | | Name: | amide modified swainsonine-configured alkyl indolizidine | | Formula: | C14 H27 N2 O4 | | SMILES: | CCCCCNC(=O)[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCC[NH+]12 | | InChi: | InChI=1S/C14H26N2O4/c1-2-3-4-7-15-14(20)11-13(19)12(18)10-9(17)6-5-8-16(10)11/h9-13,17-19H,2-8H2,1H3,(H,15,20)/p+1/t9-,10-,11+,12+,13-/m1/s1 | | Synonyms: | (1S,2R,3S,8R,8aR)-1,2,8-tris(oxidanyl)-N-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-3-carboxamide | | Definition date: | 2024-06-27 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (1~{S},2~{R},3~{S},8~{R},8~{a}~{R})-1,2,8-tris(oxidanyl)-~{N}-pentyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-3-carboxamide |
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 | | A1IGC | | Name: | swainsonine-configured alkyl indolizidine | | Formula: | C15 H29 N O3 | | SMILES: | CCCCCCC[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCCN12 | | InChi: | InChI=1S/C15H29NO3/c1-2-3-4-5-6-8-11-14(18)15(19)13-12(17)9-7-10-16(11)13/h11-15,17-19H,2-10H2,1H3/t11?,12-,13-,14-,15+/m1/s1 | | Synonyms: | (1S,2R,8R,8aR)-3-heptyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol | | Definition date: | 2024-06-27 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (1~{S},2~{R},8~{R},8~{a}~{R})-3-heptyl-1,2,3,5,6,7,8,8~{a}-octahydroindolizine-1,2,8-triol |
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 | | A1IHR | | Name: | cryptophycin-uD[Dab] | | Formula: | C34 H43 Cl N4 O7 | | SMILES: | COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH](CCN)NC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O[CH]3c4ccccc4)cc1Cl | | InChi: | InChI=1S/C34H43ClN4O7/c1-20(29-30(46-29)22-9-6-5-7-10-22)26-11-8-12-28(40)38-25(18-21-13-14-27(44-4)23(35)17-21)31(41)37-19-34(2,3)33(43)39-24(15-16-36)32(42)45-26/h5-10,12-14,17,20,24-26,29-30H,11,15-16,18-19,36H2,1-4H3,(H,37,41)(H,38,40)(H,39,43)/b12-8+/t20-,24-,25+,26-,29+,30+/m0/s1 | | Synonyms: | (3S,10R,13E,16S)-3-(2-azanylethyl)-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone | | Definition date: | 2024-07-09 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (3~{S},10~{R},13~{E},16~{S})-3-(2-azanylethyl)-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone |
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 | | A1L01 | | Name: | (3~{S})-3-decanoyloxytetradecanoic acid | | Formula: | C24 H46 O4 | | SMILES: | CCCCCCCCCCC[CH](CC(O)=O)OC(=O)CCCCCCCCC | | InChi: | InChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-15-17-19-22(21-23(25)26)28-24(27)20-18-16-13-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,25,26)/t22-/m0/s1 | | Definition date: | 2024-04-22 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (3~{S})-3-decanoyloxytetradecanoic acid |
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 | | A1L2V | | Name: | (~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-chloranyl-4-oxidanyl-phenyl)prop-2-en-1-one | | Formula: | C15 H11 Cl O4 | | SMILES: | Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(Cl)c2 | | InChi: | InChI=1S/C15H11ClO4/c16-12-7-9(2-6-14(12)19)1-5-13(18)11-4-3-10(17)8-15(11)20/h1-8,17,19-20H/b5-1+ | | Definition date: | 2024-07-09 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-chloranyl-4-oxidanyl-phenyl)prop-2-en-1-one |
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 | | A1L2W | | Name: | (~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-en-1-one | | Formula: | C15 H11 Br O4 | | SMILES: | Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(Br)c2 | | InChi: | InChI=1S/C15H11BrO4/c16-12-7-9(2-6-14(12)19)1-5-13(18)11-4-3-10(17)8-15(11)20/h1-8,17,19-20H/b5-1+ | | Definition date: | 2024-07-09 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-en-1-one |
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 | | 0IL | | Name: | (3R)-3-(tetradecanoyloxy)tetradecanoic acid | | Formula: | C28 H54 O4 | | SMILES: | O=C(O)CC(OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC | | InChi: | InChI=1S/C28H54O4/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(31)32-26(25-27(29)30)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m1/s1 | | Definition date: | 2012-07-10 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (3R)-3-(tetradecanoyloxy)tetradecanoic acid |
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 | | 6CI | | Name: | 5-[3-(2-methoxy-5-oxidanyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide | | Formula: | C22 H20 N4 O3 | | SMILES: | COc1ccc(O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C | | InChi: | InChI=1S/C22H20N4O3/c1-26(2)22(28)15-6-13(9-23-10-15)14-7-18-19(12-25-21(18)24-11-14)17-8-16(27)4-5-20(17)29-3/h4-12,27H,1-3H3,(H,24,25) | | Definition date: | 2023-02-06 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | 5-[3-(2-methoxy-5-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide |
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 | | KTO | | Name: | (1~{S},5~{R})-9-oxidanyl-9-azabicyclo[3.3.1]nonan-3-one | | Formula: | C8 H13 N O2 | | SMILES: | ON1[CH]2CCC[CH]1CC(=O)C2 | | InChi: | InChI=1S/C8H13NO2/c10-8-4-6-2-1-3-7(5-8)9(6)11/h6-7,11H,1-5H2/t6-,7+ | | Definition date: | 2016-05-12 | | Last modified: | 2024-10-03 | | Release date: | 2016-09-14 | | Identifier: | (1~{S},5~{R})-9-oxidanyl-9-azabicyclo[3.3.1]nonan-3-one |
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 | | XT9 | | Name: | 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol | | Formula: | C19 H26 N2 O3 | | SMILES: | Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC | | InChi: | InChI=1S/C19H26N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h3-4,12,14,17,22-23H,2,5-10,20H2,1H3/t12-,14+,17+,18-,19-/m1/s1 | | Definition date: | 2022-12-07 | | Last modified: | 2024-10-02 | | Release date: | 2023-12-06 | | Identifier: | 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol |
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 | | YRV | | Name: | S-[(3-methylphenyl)methyl]-L-cysteine | | Formula: | C11 H15 N O2 S | | SMILES: | O=C(O)C(N)CSCc1cccc(C)c1 | | InChi: | InChI=1S/C11H15NO2S/c1-8-3-2-4-9(5-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1 | | Definition date: | 2021-03-29 | | Last modified: | 2024-10-02 | | Release date: | 2024-04-24 | | Identifier: | S-[(3-methylphenyl)methyl]-L-cysteine |
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 | | W3T | | Name: | 1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone | | Formula: | C35 H33 F3 N6 O3 | | SMILES: | CC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78 | | InChi: | InChI=1S/C35H33F3N6O3/c1-3-25-28(37)8-5-20-11-24(46)12-26(29(20)25)31-30(38)32-27(14-39-31)33(42-16-22-6-7-23(17-42)44(22)19(2)45)41-34(40-32)47-18-35-9-4-10-43(35)15-21(36)13-35/h1,5,8,11-12,14,21-23,46H,4,6-7,9-10,13,15-18H2,2H3/t21-,22-,23+,35+/m1/s1 | | Definition date: | 2023-09-19 | | Last modified: | 2024-10-02 | | Release date: | 2024-09-11 | | Identifier: | 1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone |
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 | | I6W | | Name: | ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate | | Formula: | C14 H12 N2 O4 | | SMILES: | O=C(OCC)c1cnc(cc1)c1ncc(C=O)cc1 | | InChi: | InChI=1S/C14H12N2O4/c1-2-20-14(19)10-4-6-12(16-8-10)11-5-3-9(7-15-11)13(17)18/h3-8H,2H2,1H3,(H,17,18) | | Definition date: | 2022-01-20 | | Last modified: | 2024-10-02 | | Release date: | 2022-04-20 | | Identifier: | ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate |
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 | | I77 | | Name: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide | | Formula: | C12 H11 N5 O2 | | SMILES: | NC(=O)c1cnc(cc1)c1ccc(cn1)C(=O)NN | | InChi: | InChI=1S/C12H11N5O2/c13-11(18)7-1-3-9(15-5-7)10-4-2-8(6-16-10)12(19)17-14/h1-6H,14H2,(H2,13,18)(H,17,19) | | Definition date: | 2022-01-20 | | Last modified: | 2024-10-02 | | Release date: | 2022-04-20 | | Identifier: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide |
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 | | A1ADY | | Name: | (2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol | | Formula: | C9 H10 N2 O4 | | SMILES: | O=[N+]([O-])c1ccccc1CC(N)C(=O)O | | InChi: | InChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1 | | Definition date: | 2024-01-29 | | Last modified: | 2024-10-02 | | Release date: | 2024-03-13 | | Identifier: | 2-nitro-L-phenylalanine |
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 | | A1ADZ | | Name: | (2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol | | Formula: | C10 H13 N O3 | | SMILES: | COc1ccccc1CC(N)C(=O)O | | InChi: | InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1 | | Definition date: | 2024-01-29 | | Last modified: | 2024-10-02 | | Release date: | 2024-03-13 | | Identifier: | 2-methoxy-L-phenylalanine |
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 | | A1L0C | | Name: | [(1R)-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid | | Formula: | C14 H25 B N4 O3 | | SMILES: | CC(C)C[CH](NC(=O)c1cn(nn1)C2CCCCC2)B(O)O | | InChi: | InChI=1S/C14H25BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h9-11,13,21-22H,3-8H2,1-2H3,(H,16,20)/t13-/m0/s1 | | Definition date: | 2024-04-09 | | Last modified: | 2024-10-02 | | Release date: | 2024-07-31 | | Identifier: | [(1~{R})-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid |
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 | | A1L0D | | Name: | [(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid | | Formula: | C16 H27 B N4 O3 | | SMILES: | OB(O)[CH](NC(=O)c1cn(nn1)C2CCCCC2)C3CCCCC3 | | InChi: | InChI=1S/C16H27BN4O3/c22-16(18-15(17(23)24)12-7-3-1-4-8-12)14-11-21(20-19-14)13-9-5-2-6-10-13/h11-13,15,23-24H,1-10H2,(H,18,22)/t15-/m0/s1 | | Definition date: | 2024-04-09 | | Last modified: | 2024-10-02 | | Release date: | 2024-07-31 | | Identifier: | [(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid |
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 | | NIO | | Name: | NICOTINIC ACID | | Formula: | C6 H5 N O2 | | SMILES: | O=C(O)c1cccnc1 | | InChi: | InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) | | Definition date: | 1999-07-08 | | Last modified: | 2024-10-02 | | Identifier: | pyridine-3-carboxylic acid |
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 | | LBY | | Name: | N~6~-(tert-butoxycarbonyl)-L-lysine | | Formula: | C11 H22 N2 O4 | | SMILES: | O=C(OC(C)(C)C)NCCCCC(C(=O)O)N | | InChi: | InChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1 | | Definition date: | 2005-07-05 | | Last modified: | 2024-10-02 | | Identifier: | N~6~-(tert-butoxycarbonyl)-L-lysine |
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