 | | C6M | | Name: | 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium | | Formula: | C10 H18 N O6 P2 | | SMILES: | O=P(O)(O)C(Cc1cccc[n+]1CCC)P(=O)(O)O | | InChi: | InChI=1S/C10H17NO6P2/c1-2-6-11-7-4-3-5-9(11)8-10(18(12,13)14)19(15,16)17/h3-5,7,10H,2,6,8H2,1H3,(H3-,12,13,14,15,16,17)/p+1 | | Definition date: | 2017-09-14 | | Last modified: | 2024-04-25 | | Release date: | 2017-12-13 | | Identifier: | 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium |
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 | | DE4 | | Name: | (4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol | | Formula: | C18 H21 N3 O3 | | SMILES: | [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2)C1 | | InChi: | InChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1 | | Definition date: | 2017-10-24 | | Last modified: | 2024-04-25 | | Release date: | 2018-10-03 | | Identifier: | (4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol |
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 | | DF7 | | Name: | [4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol | | Formula: | C20 H22 N4 O3 | | SMILES: | [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2c[NH]c3ccccc23)C1 | | InChi: | InChI=1S/C20H22N4O3/c25-13-14-5-6-16(9-20(14)24(26)27)22-17-7-8-23(12-17)11-15-10-21-19-4-2-1-3-18(15)19/h1-6,9-10,17,21-22,25H,7-8,11-13H2/t17-/m1/s1 | | Definition date: | 2017-10-25 | | Last modified: | 2024-04-25 | | Release date: | 2018-10-03 | | Identifier: | [4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol |
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 | | DJ4 | | Name: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol | | Formula: | C19 H20 F3 N3 O3 | | SMILES: | [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1 | | InChi: | InChI=1S/C19H20F3N3O3/c20-19(21,22)15-4-1-13(2-5-15)10-24-8-7-17(11-24)23-16-6-3-14(12-26)18(9-16)25(27)28/h1-6,9,17,23,26H,7-8,10-12H2/t17-/m0/s1 | | Definition date: | 2017-10-25 | | Last modified: | 2024-04-25 | | Release date: | 2018-10-03 | | Identifier: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol |
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 | | E9A | | Name: | 1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium | | Formula: | C27 H35 N2 O3 | | SMILES: | CC(C)C1CCC(C)CC1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1 | | InChi: | InChI=1S/C27H35N2O3/c1-19(2)22-15-14-20(3)16-25(22)32-27(30)17-29-24-13-9-8-12-23(24)28(4)26(29)18-31-21-10-6-5-7-11-21/h5-13,19-20,22,25H,14-18H2,1-4H3/q+1/t20-,22+,25+/m0/s1 | | Definition date: | 2017-12-13 | | Last modified: | 2024-04-25 | | Release date: | 2018-12-12 | | Identifier: | 1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium |
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 | | EQ1 | | Name: | 2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium | | Formula: | C23 H30 N13 O14 P2 | | SMILES: | NC1=Nc2c(ncn2C2OC(COP(=O)(O)[n+]3ccn(c3N)P(=O)(O)OCC3OC(n4cnc5c4N=C(N)NC5=O)C(O)C3O)C(O)C2O)C(=O)N1 | | InChi: | InChI=1S/C23H29N13O14P2/c24-21-29-15-9(17(41)31-21)27-5-33(15)19-13(39)11(37)7(49-19)3-47-51(43,44)35-1-2-36(23(35)26)52(45,46)48-4-8-12(38)14(40)20(50-8)34-6-28-10-16(34)30-22(25)32-18(10)42/h1-2,5-8,11-14,19-20,26,37-40H,3-4H2,(H8,24,25,29,30,31,32,41,42,43,44,45,46)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 | | Definition date: | 2018-01-25 | | Last modified: | 2024-04-25 | | Release date: | 2018-05-30 | | Identifier: | 2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium (non-preferred name) |
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 | | 4EY | | Name: | 3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium | | Formula: | C12 H15 N O8 P S2 | | SMILES: | O=C(S)c1cc(c[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O)C=S | | InChi: | InChI=1S/C12H14NO8PS2/c14-9-8(4-20-22(17,18)19)21-11(10(9)15)13-2-6(5-23)1-7(3-13)12(16)24/h1-3,5,8-11,14-15H,4H2,(H2-,16,17,18,19,24)/p+1/t8-,9-,10-,11-/m1/s1 | | Synonyms: | Dithiodinicotinic acid mononucleotide | | Definition date: | 2015-03-13 | | Last modified: | 2024-04-25 | | Release date: | 2015-07-15 | | Identifier: | 3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium |
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 | | 50L | | Name: | (5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one | | Formula: | C10 H14 N5 O8 P | | SMILES: | O=P(O)(O)OCC1OC(N2C=CN3C(=O)N=C(N)N=C32)C(O)C1O | | InChi: | InChI=1S/C10H14N5O8P/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(23-7)3-22-24(19,20)21/h1-2,4-7,16-17H,3H2,(H2,11,13,18)(H2,19,20,21)/t4-,5-,6-,7-/m1/s1 | | Definition date: | 2015-07-08 | | Last modified: | 2024-04-25 | | Release date: | 2015-08-12 | | Identifier: | (5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one |
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 | | 8QJ | | Name: | (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium | | Formula: | C9 H16 N3 O3 S | | SMILES: | OSc1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1 | | InChi: | InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 | | Definition date: | 2017-03-01 | | Last modified: | 2024-04-25 | | Release date: | 2018-03-07 | | Identifier: | (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium |
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 | | 9E7 | | Name: | N~6~-(sulfanylmethyl)-L-lysine | | Formula: | C7 H16 N2 O2 S | | SMILES: | C(O)(C(N)CCCCNCS)=O | | InChi: | InChI=1S/C7H16N2O2S/c8-6(7(10)11)3-1-2-4-9-5-12/h6,9,12H,1-5,8H2,(H,10,11)/t6-/m0/s1 | | Definition date: | 2017-04-24 | | Last modified: | 2024-04-24 | | Release date: | 2018-04-25 | | Identifier: | N~6~-(sulfanylmethyl)-L-lysine |
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 | | TYE | | Name: | 4-[(2S)-2-amino-3-hydroxypropyl]phenol | | Formula: | C9 H13 N O2 | | SMILES: | Oc1ccc(cc1)CC(N)CO | | InChi: | InChI=1S/C9H13NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,8,11-12H,5-6,10H2/t8-/m0/s1 | | Synonyms: | tyrosinol | | Definition date: | 2010-10-11 | | Last modified: | 2024-04-24 | | Identifier: | 4-[(2S)-2-amino-3-hydroxypropyl]phenol |
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 | | PGA | | Name: | 2-PHOSPHOGLYCOLIC ACID | | Formula: | C2 H5 O6 P | | SMILES: | O=P(O)(O)OCC(=O)O | | InChi: | InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7) | | Definition date: | 1999-07-08 | | Last modified: | 2024-04-24 | | Identifier: | (phosphonooxy)acetic acid |
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 | | CHM | | Name: | 1,3-DICHLORO-PROPAN-2-ONE | | Formula: | C3 H4 Cl2 O | | SMILES: | ClCC(=O)CCl | | InChi: | InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2 | | Synonyms: | Bis(chloromethyl) ketone | | Definition date: | 2002-11-15 | | Last modified: | 2024-04-24 | | Identifier: | 1,3-dichloropropan-2-one |
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 | | DBB | | Name: | D-ALPHA-AMINOBUTYRIC ACID | | Formula: | C4 H9 N O2 | | SMILES: | O=C(O)C(N)CC | | InChi: | InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 | | Definition date: | 2008-10-17 | | Last modified: | 2024-04-24 | | Identifier: | (2R)-2-aminobutanoic acid |
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 | | 30F | | Name: | (2Z)-2-amino-3-selanylprop-2-enoic acid | | Formula: | C3 H5 N O2 Se | | SMILES: | O=C(O)/C(N)=C/[SeH] | | InChi: | InChI=1S/C3H5NO2Se/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1- | | Definition date: | 2014-05-06 | | Last modified: | 2024-04-24 | | Release date: | 2015-03-04 | | Identifier: | (2Z)-2-amino-3-selanylprop-2-enoic acid |
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 | | 5XU | | Name: | (2~{S})-2-azanylpropanal | | Formula: | C3 H7 N O | | SMILES: | C[CH](N)C=O | | InChi: | InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/t3-/m0/s1 | | Synonyms: | Ala-aldehyde | | Definition date: | 2015-12-25 | | Last modified: | 2024-04-24 | | Release date: | 2016-02-10 | | Identifier: | (2~{S})-2-azanylpropanal |
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 | | TQR | | Name: | 4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one | | Formula: | C9 H13 N3 O4 S | | SMILES: | NC1=NC(=O)N(C=C1)[CH]2S[CH](CO)[CH](O)[CH]2O | | InChi: | InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 2023-04-29 | | Last modified: | 2024-04-19 | | Release date: | 2024-04-24 | | Identifier: | 4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one |
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 | | XS0 | | Name: | namodenoson | | Formula: | C18 H18 Cl I N6 O4 | | SMILES: | CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc23 | | InChi: | InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1 | | Synonyms: | (2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide | | Definition date: | 2023-11-09 | | Last modified: | 2024-04-19 | | Release date: | 2024-04-24 | | Identifier: | (2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide |
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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: | 2024-04-19 | | Release date: | 2024-04-24 | | Identifier: | S-[(3-methylphenyl)methyl]-L-cysteine |
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 | | X9W | | Name: | (2R)-(dimethylphosphoryl)(hydroxy)acetic acid | | Formula: | C4 H9 O4 P | | SMILES: | O=C(O)C(O)P(C)(C)=O | | InChi: | InChI=1S/C4H9O4P/c1-9(2,8)4(7)3(5)6/h4,7H,1-2H3,(H,5,6)/t4-/m1/s1 | | Definition date: | 2023-10-26 | | Last modified: | 2024-04-19 | | Release date: | 2024-04-24 | | Identifier: | (2R)-(dimethylphosphoryl)(hydroxy)acetic acid |
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 | | XAI | | Name: | (2R)-2,3-dihydroxy-3-methylbutanoic acid | | Formula: | C5 H10 O4 | | SMILES: | O=C(O)C(O)C(C)(C)O | | InChi: | InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1 | | Definition date: | 2023-10-26 | | Last modified: | 2024-04-19 | | Release date: | 2024-04-24 | | Identifier: | (2R)-2,3-dihydroxy-3-methylbutanoic acid |
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 | | WVQ | | Name: | N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine | | Formula: | C10 H14 N5 O8 P | | SMILES: | O=P(O)(O)OCC1OC(NC2=NC(N)=NC(=O)C/2=NC=O)CC1O | | InChi: | InChI=1S/C10H14N5O8P/c11-10-14-8(7(12-3-16)9(18)15-10)13-6-1-4(17)5(23-6)2-22-24(19,20)21/h3-6,17H,1-2H2,(H2,19,20,21)(H3,11,13,14,15,18)/b12-7+/t4-,5+,6+/m0/s1 | | Definition date: | 2023-10-16 | | Last modified: | 2024-04-19 | | Release date: | 2024-04-24 | | Identifier: | N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine |
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 | | TT9 | | Name: | [(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate | | Formula: | C9 H15 N3 O11 P2 S | | SMILES: | NC1=NC(=O)N(C=C1)[CH]2S[C](CO)(O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O | | InChi: | InChI=1S/C9H15N3O11P2S/c10-4-1-2-12(8(16)11-4)7-5(14)6(15)9(3-13,26-7)22-25(20,21)23-24(17,18)19/h1-2,5-7,13-15H,3H2,(H,20,21)(H2,10,11,16)(H2,17,18,19)/t5-,6+,7-,9+/m1/s1 | | Definition date: | 2023-04-29 | | Last modified: | 2024-04-19 | | Release date: | 2024-04-24 | | Identifier: | [(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate |
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 | | YV6 | | Name: | methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate | | Formula: | C24 H36 N4 O6 S | | SMILES: | O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCCS)C(C)C | | InChi: | InChI=1S/C24H36N4O6S/c1-15(2)21(26-20(30)10-6-12-35)22(31)25-19(14-16-7-4-8-17(29)13-16)23(32)28-11-5-9-18(27-28)24(33)34-3/h4,7-8,13,15,18-19,21,27,29,35H,5-6,9-12,14H2,1-3H3,(H,25,31)(H,26,30)/t18-,19-,21-/m0/s1 | | Definition date: | 2023-02-22 | | Last modified: | 2024-04-19 | | Release date: | 2023-08-16 | | Identifier: | methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate |
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 | | ZJU | | Name: | N-SUCCINYL-ASPARTIC ACID | | Formula: | C8 H11 N O7 | | SMILES: | OC(=O)CCC(=O)N[CH](CC(O)=O)C(O)=O | | InChi: | InChI=1S/C8H11NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1 | | Synonyms: | 2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid | | Definition date: | 2024-01-22 | | Last modified: | 2024-04-19 | | Release date: | 2024-04-24 | | Identifier: | 2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid |
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