 | | 9JC | | Name: | 4-(aminomethyl)-8-azanyl-quinoline-2-carbaldehyde | | Formula: | C11 H11 N3 O2 | | SMILES: | NCc1cc(nc2c(N)cccc12)C(O)=O | | InChi: | InChI=1S/C11H11N3O2/c12-5-6-4-9(11(15)16)14-10-7(6)2-1-3-8(10)13/h1-4H,5,12-13H2,(H,15,16) | | Definition date: | 2021-11-15 | | Last modified: | 2024-06-28 | | Release date: | 2023-09-27 | | Identifier: | 4-(aminomethyl)-8-azanyl-quinoline-2-carboxylic acid |
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 | | A1IA7 | | Name: | 5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid | | Formula: | C17 H12 N2 O4 | | SMILES: | OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc(cc2)c3ccccc3 | | InChi: | InChI=1S/C17H12N2O4/c20-14-13(17(22)23)18-15(19-16(14)21)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,20H,(H,22,23)(H,18,19,21) | | Definition date: | 2024-05-10 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | 5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1~{H}-pyrimidine-4-carboxylic acid |
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 | | A1IA8 | | Name: | 2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid | | Formula: | C19 H13 N3 O4 | | SMILES: | OC(=O)C1=C(O)C(=O)NC(=N1)c2ccccc2c3ccc(CC#N)cc3 | | InChi: | InChI=1S/C19H13N3O4/c20-10-9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)17-21-15(19(25)26)16(23)18(24)22-17/h1-8,23H,9H2,(H,25,26)(H,21,22,24) | | Definition date: | 2024-05-10 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | 2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-carboxylic acid |
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 | | A1IBD | | Name: | ~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide | | Formula: | C10 H16 N2 O2 S | | SMILES: | C[CH](N)CN[S](=O)(=O)c1ccc(C)cc1 | | InChi: | InChI=1S/C10H16N2O2S/c1-8-3-5-10(6-4-8)15(13,14)12-7-9(2)11/h3-6,9,12H,7,11H2,1-2H3/t9-/m0/s1 | | Definition date: | 2024-05-10 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | ~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide |
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 | | A1IBE | | Name: | ~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide | | Formula: | C9 H13 F N2 O3 S | | SMILES: | NC[CH](O)CN[S](=O)(=O)c1ccccc1F | | InChi: | InChI=1S/C9H13FN2O3S/c10-8-3-1-2-4-9(8)16(14,15)12-6-7(13)5-11/h1-4,7,12-13H,5-6,11H2/t7-/m0/s1 | | Definition date: | 2024-05-10 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | ~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide |
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 | | A1IBQ | | Name: | ~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide | | Formula: | C14 H14 F2 N2 O2 S | | SMILES: | N[CH](CN[S](=O)(=O)c1cc(F)cc(F)c1)c2ccccc2 | | InChi: | InChI=1S/C14H14F2N2O2S/c15-11-6-12(16)8-13(7-11)21(19,20)18-9-14(17)10-4-2-1-3-5-10/h1-8,14,18H,9,17H2/t14-/m1/s1 | | Definition date: | 2024-05-14 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | ~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide |
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 | | A1IBR | | Name: | ~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide | | Formula: | C15 H16 F2 N2 O2 S | | SMILES: | CN(C[CH](N)c1ccccc1)[S](=O)(=O)c2cc(F)cc(F)c2 | | InChi: | InChI=1S/C15H16F2N2O2S/c1-19(10-15(18)11-5-3-2-4-6-11)22(20,21)14-8-12(16)7-13(17)9-14/h2-9,15H,10,18H2,1H3/t15-/m1/s1 | | Definition date: | 2024-05-14 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | ~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide |
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 | | A1L2I | | Name: | Acarviosin | | Formula: | C14 H25 N O8 | | SMILES: | CO[CH]1O[CH](C)[CH](N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O | | InChi: | InChI=1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/t5-,7+,8-,9-,10+,11+,12+,13-,14+/m1/s1 | | Synonyms: | (1~{S},2~{S},3~{R},6~{S})-4-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol | | Definition date: | 2024-06-21 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | (1~{S},2~{S},3~{R},6~{S})-4-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol |
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 | | A1LTQ | | Name: | ADP-RIBOXANATED ARGININE | | Formula: | C21 H32 N8 O15 P2 | | SMILES: | N[CH](CCCN1[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2OC1=N)C(O)=O | | InChi: | InChI=1S/C21H32N8O15P2/c22-8(20(33)34)2-1-3-28-19-15(43-21(28)24)13(31)10(42-19)5-40-46(37,38)44-45(35,36)39-4-9-12(30)14(32)18(41-9)29-7-27-11-16(23)25-6-26-17(11)29/h6-10,12-15,18-19,24,30-32H,1-5,22H2,(H,33,34)(H,35,36)(H,37,38)(H2,23,25,26)/b24-21+/t8-,9+,10+,12+,13+,14+,15+,18+,19-/m0/s1 | | Synonyms: | 5-[5-[[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-azanylidene-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-3-yl]-2-azanyl-pentanoic acid | | Definition date: | 2024-01-22 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | 5-[5-[[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-azanylidene-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-3-yl]-2-azanyl-pentanoic acid |
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 | | CR0 | | Name: | [2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE | | Formula: | C12 H21 N3 O5 | | SMILES: | O=CCN1C(=O)C(=NC1(O)C(N)C(O)C)CC(C)C | | InChi: | InChI=1S/C12H21N3O5/c1-6(2)4-8-11(19)15(5-9(17)18)12(20,14-8)10(13)7(3)16/h6-7,10,16,20H,4-5,13H2,1-3H3,(H,17,18)/t7-,10+,12-/m1/s1 | | Synonyms: | 1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL)-4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE | | Definition date: | 2004-02-05 | | Last modified: | 2024-06-28 | | Identifier: | [(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde |
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 | | CRK | | Name: | 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOETHYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOLATE | | Formula: | C16 H15 N2 O5 S | | SMILES: | O=C(C1=N/C(C(=O)N1CC=O)=C/c2ccc([O-])cc2)CCSC | | InChi: | InChI=1S/C16H16N2O5S/c1-24-7-6-13(20)15-17-12(16(23)18(15)9-14(21)22)8-10-2-4-11(19)5-3-10/h2-5,8,19H,6-7,9H2,1H3,(H,21,22)/p-1/b12-8+ | | Definition date: | 2004-10-11 | | Last modified: | 2024-06-28 | | Identifier: | 4-[(E)-{2-[3-(methylsulfanyl)propanoyl]-5-oxo-1-(2-oxoethyl)-1,5-dihydro-4H-imidazol-4-ylidene}methyl]phenolate |
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 | | G8I | | Name: | (2S)-2-hydroxy-3,3-dimethylbutanoic acid | | Formula: | C6 H12 O3 | | SMILES: | O=C(O)C(O)C(C)(C)C | | InChi: | InChI=1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m1/s1 | | Definition date: | 2023-07-20 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | (2S)-2-hydroxy-3,3-dimethylbutanoic acid |
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 | | DUG | | Name: | (3-chloro-4-fluorophenoxy)acetaldehyde | | Formula: | C8 H6 Cl F O3 | | SMILES: | Fc1ccc(cc1Cl)OCC=O | | InChi: | InChI=1S/C8H6ClFO3/c9-6-3-5(1-2-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12) | | Definition date: | 2017-11-07 | | Last modified: | 2024-06-28 | | Release date: | 2018-10-17 | | Identifier: | (3-chloro-4-fluorophenoxy)acetaldehyde |
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 | | GHO | | Name: | (1R)-1-hydroxyethane-1-sulfonic acid | | Formula: | C2 H6 O4 S | | SMILES: | CC(O)S(=O)(=O)O | | InChi: | InChI=1S/C2H6O4S/c1-2(3)7(4,5)6/h2-3H,1H3,(H,4,5,6)/t2-/m1/s1 | | Definition date: | 2023-07-20 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | (1R)-1-hydroxyethane-1-sulfonic acid |
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 | | GIW | | Name: | 1,3-dithiane-2-carboxylic acid | | Formula: | C5 H8 O2 S2 | | SMILES: | O=C(O)C1SCCCS1 | | InChi: | InChI=1S/C5H8O2S2/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7) | | Definition date: | 2023-07-20 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | 1,3-dithiane-2-carboxylic acid |
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 | | GJM | | Name: | (2S)-oxane-2-carboxylic acid | | Formula: | C6 H10 O3 | | SMILES: | O=C(O)C1CCCCO1 | | InChi: | InChI=1S/C6H10O3/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H,7,8)/t5-/m0/s1 | | Definition date: | 2023-07-20 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | (2S)-oxane-2-carboxylic acid |
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 | | HHC | | Name: | ~{N}-[(2~{R})-2,3-bis(azanyl)-3-oxidanylidene-propyl]-2-[(4~{R})-4-methanoyl-4,5-dihydro-1,3-thiazol-2-yl]pyridine-4-carboxamide | | Formula: | C13 H15 N5 O4 S | | SMILES: | N[CH](CNC(=O)c1ccnc(c1)C2=N[CH](CS2)C(O)=O)C(N)=O | | InChi: | InChI=1S/C13H15N5O4S/c14-7(10(15)19)4-17-11(20)6-1-2-16-8(3-6)12-18-9(5-23-12)13(21)22/h1-3,7,9H,4-5,14H2,(H2,15,19)(H,17,20)(H,21,22)/t7-,9+/m1/s1 | | Definition date: | 2021-01-12 | | Last modified: | 2024-06-28 | | Release date: | 2021-04-14 | | Identifier: | (4~{R})-2-[4-[[(2~{R})-2,3-bis(azanyl)-3-oxidanylidene-propyl]carbamoyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
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 | | 2N2 | | Name: | 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid | | Formula: | C27 H26 N2 O7 S | | SMILES: | O=CCCCCCNC(=S)Nc1ccc(c(C(=O)O)c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4 | | InChi: | InChI=1S/C27H26N2O7S/c30-16-6-9-19-22(13-16)36-23-14-17(31)7-10-20(23)25(19)18-8-5-15(12-21(18)26(34)35)29-27(37)28-11-3-1-2-4-24(32)33/h5-10,12-14,25,30-31H,1-4,11H2,(H,32,33)(H,34,35)(H2,28,29,37) | | Definition date: | 2013-12-05 | | Last modified: | 2024-06-28 | | Release date: | 2014-02-26 | | Identifier: | 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid |
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 | | EX8 | | Name: | (2~{R},3~{R},4~{S})-3-fluoranyl-4-oxidanyl-pyrrolidine-2-carbaldehyde | | Formula: | C5 H8 F N O3 | | SMILES: | O[CH]1CN[CH]([CH]1F)C(O)=O | | InChi: | InChI=1S/C5H8FNO3/c6-3-2(8)1-7-4(3)5(9)10/h2-4,7-8H,1H2,(H,9,10)/t2-,3-,4-/m0/s1 | | Definition date: | 2018-05-03 | | Last modified: | 2024-06-28 | | Release date: | 2018-07-11 | | Identifier: | (2~{R},3~{R},4~{S})-3-fluoranyl-4-oxidanyl-pyrrolidine-2-carboxylic acid |
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 | | 4M9 | | Name: | (4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide | | Formula: | C18 H17 N5 O4 | | SMILES: | O=C1/C(N=C(N1CC=O)/C(CCC(=O)N)=N)=C/c2cnc3ccccc23 | | InChi: | InChI=1S/C18H17N5O4/c19-12(5-6-15(20)24)17-22-14(18(27)23(17)9-16(25)26)7-10-8-21-13-4-2-1-3-11(10)13/h1-4,7-8,19,21H,5-6,9H2,(H2,20,24)(H,25,26)/b14-7-,19-12+ | | Synonyms: | CHROMOPHORE (GLN-TRP-GLY) | | Definition date: | 2015-04-15 | | Last modified: | 2024-06-28 | | Release date: | 2015-12-23 | | Identifier: | (4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide |
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 | | 01W | | Name: | (2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate | | Formula: | C10 H12 N4 O6 | | SMILES: | [O-][N+](=O)c1ccc(NCCC(C([O-])=O)[NH3+])c(c1)[N+]([O-])=O | | InChi: | InChI=1S/C10H12N4O6/c11-7(10(15)16)3-4-12-8-2-1-6(13(17)18)5-9(8)14(19)20/h1-2,5,7,12H,3-4,11H2,(H,15,16)/t7-/m0/s1 | | Definition date: | 2008-07-21 | | Last modified: | 2024-06-26 | | Identifier: | (2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate |
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 | | AJO | | Name: | 2-[cyanomethyl(methyl)amino]-N-(6-methylpyridin-2-yl)ethanamide | | Formula: | C11 H14 N4 O | | SMILES: | CN(CC#N)CC(=O)Nc1cccc(C)n1 | | InChi: | InChI=1S/C11H14N4O/c1-9-4-3-5-10(13-9)14-11(16)8-15(2)7-6-12/h3-5H,7-8H2,1-2H3,(H,13,14,16) | | Definition date: | 2021-11-09 | | Last modified: | 2024-06-26 | | Release date: | 2024-06-19 | | Identifier: | 2-[cyanomethyl(methyl)amino]-~{N}-(6-methylpyridin-2-yl)ethanamide |
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 | | XCQ | | Name: | 7-[(1~{S})-1-(4-azanylbutanoyloxy)ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid | | Formula: | C23 H25 Cl N2 O6 S | | SMILES: | C[CH](OC(=O)CCCN)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3 | | InChi: | InChI=1S/C23H25ClN2O6S/c1-13(32-19(27)7-4-10-25)16-5-3-6-17-20(22(23(28)29)26-21(16)17)14-8-9-15(18(24)11-14)12-33(2,30)31/h3,5-6,8-9,11,13,26H,4,7,10,12,25H2,1-2H3,(H,28,29)/t13-/m0/s1 | | Definition date: | 2023-06-06 | | Last modified: | 2024-06-21 | | Release date: | 2024-06-26 | | Identifier: | 7-[(1~{S})-1-(4-azanylbutanoyloxy)ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
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 | | XDO | | Name: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | | Formula: | C27 H30 F6 O3 | | SMILES: | C[C]1(CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C)C#CC#CC(O)(C(F)(F)F)C(F)(F)F | | InChi: | InChI=1S/C27H30F6O3/c1-17-19(15-20(34)16-22(17)35)9-8-18-7-6-12-24(3)21(18)10-14-23(24,2)11-4-5-13-25(36,26(28,29)30)27(31,32)33/h8-9,20-22,34-36H,1,6-7,10,12,14-16H2,2-3H3/b18-8+,19-9-/t20-,21+,22+,23+,24+/m1/s1 | | Synonyms: | Xe4MeCF3 analog | | Definition date: | 2023-06-06 | | Last modified: | 2024-06-21 | | Release date: | 2024-06-26 | | Identifier: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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 | | V72 | | Name: | N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide | | Formula: | C19 H24 N6 O2 | | SMILES: | CCC(=O)N(C)C1CC(C)(C1)Oc1nc(cn2nccc12)c1cn(C)nc1 | | InChi: | InChI=1S/C19H24N6O2/c1-5-17(26)24(4)14-8-19(2,9-14)27-18-16-6-7-20-25(16)12-15(22-18)13-10-21-23(3)11-13/h6-7,10-12,14H,5,8-9H2,1-4H3/t14-,19- | | Definition date: | 2023-09-11 | | Last modified: | 2024-06-21 | | Release date: | 2024-06-26 | | Identifier: | N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide |
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