title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
Pradimicin Q | CC1=CC2=C(C3=C(C[C@H]2O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)C(=C1C(=O)O)O |
11-O-Demethylpradinone I | CC1=CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]2O)O)C(=O)C5=C(C4=O)C=C(C=C5O)O)O)C(=C1C(=O)O)O |
Bilobalide | CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O |
Glycyl-l-histidyl-l-lysine | C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CN |
Taxodione | CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C |
Cinerubin B | CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@H]7[C@@H]([C@@H](O6)C)O[C@H]8[C@@H](O7)CC(=O)[C@@H](O8)C)N(C)C)O |
Panaxatriol | C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C |
Deidaclin | C1C[C@@](C=C1)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
Sakuranin | COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
Solamargine | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 |
Indicine | C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O |
Crinamin | CO[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O |
4beta-Hydroxywithanolide E | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)O)C |
Tetracenomycin C | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)OC)C(=O)OC |
Homoeriodictyol | COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O |
Arjunolic acid | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C |
Casuarictin | C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
Maslinic Acid | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C |
Bonzi | CC(C)(C)[C@@H]([C@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O |
N-Acetyl-L-phenylalanine | CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O |
N-Benzyloxycarbonyl-L-leucine | CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1 |
Toluene-D8 | [2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])[2H])[2H])[2H] |
Irinotecan Hydrochloride | CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.Cl |
DMSO-d6 | [2H]C([2H])([2H])S(=O)C([2H])([2H])[2H] |
(R)-(+)-Citronellal | C[C@H](CCC=C(C)C)CC=O |
N-Acetyl-L-histidine | CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O |
Neomenthyl acetate | C[C@@H]1CC[C@H]([C@H](C1)OC(=O)C)C(C)C |
Tutin | CC(=C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O |
Phenylalanyl-phenylalanyl-phenylalanine | C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)N |
(+)-Thalidomide | C1CC(=O)NC(=O)[C@@H]1N2C(=O)C3=CC=CC=C3C2=O |
(S)-(-)-alpha-Methylbenzylamine | C[C@@H](C1=CC=CC=C1)N |
(2s)-2-Amino-4-sulfinobutanoic acid | C(CS(=O)O)[C@@H](C(=O)O)N |
S-Trityl-L-cysteine | C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)N |
Cyclo(phenylalanyl-phenylalanyl) | C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3 |
Methionine ethyl ester | CCOC(=O)[C@H](CCSC)N |
D-Isoleucine | CC[C@@H](C)[C@H](C(=O)O)N |
D-Glycero-D-gulo-heptose | C([C@H]([C@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O)O |
L-Ornithine hydrochloride | C(C[C@@H](C(=O)O)N)CN.Cl |
Leu-Leu | CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N |
Phenylalanylleucine | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N |
Methyl alpha-D-galactopyranoside | CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O |
N-Benzoyl-L-tyrosine ethyl ester | CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2 |
Ribose-5-phosphate | C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O |
(R)-(+)-Methylsuccinic acid | C[C@H](CC(=O)O)C(=O)O |
Rivastigmine | CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C |
Frovatriptan | CN[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N |
Eletriptan | CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4 |
Oseltamivir Phosphate | CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC.OP(=O)(O)O |
N,N-Dimethylformamide-d7 | [2H]C(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H] |
(+)-2-Carene | CC1=C[C@H]2[C@H](C2(C)C)CC1 |
O-benzyl-L-serine | C1=CC=C(C=C1)COC[C@@H](C(=O)O)N |
Tremetone | CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C |
(3R-trans)-3-Methyl-6-(1-methylvinyl)cyclohexene | C[C@@H]1CC[C@H](C=C1)C(=C)C |
D-glyceraldehyde | C([C@H](C=O)O)O |
Grape sugar | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
(R)-(-)-2-Octanol | CCCCCC[C@@H](C)O |
L-Gulose | C([C@@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O |
Methylarbutin | COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
L-2-Aminobutyric acid | CC[C@@H](C(=O)O)N |
Tetrahydrofuran-D8 | [2H]C1(C(C(OC1([2H])[2H])([2H])[2H])([2H])[2H])[2H] |
L-Alaninol | C[C@@H](CO)N |
d-Alaninol | C[C@H](CO)N |
Leucylproline | CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N |
(1S-cis)-2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl acetate | CC1=CC[C@@H](C[C@@H]1OC(=O)C)C(=C)C |
D-Lysine hydrochloride | C(CCN)C[C@H](C(=O)O)N.Cl |
alpha-D-Talopyranose | C([C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O |
L-Leucyl-L-alanine | C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N |
4-nitrophenyl-alpha-D-galactopyranoside | C1=CC(=CC=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O |
tert-Butoxycarbonylasparagine | CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)O |
Flunisolide | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O |
L-Glucitol | C([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)O |
(+)-alpha-Pinene | CC1=CC[C@@H]2C[C@H]1C2(C)C |
(-)-Fenchone | C[C@@]12CC[C@@H](C1)C(C2=O)(C)C |
L-Mannose | C([C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O |
2-Acetamido-2-deoxy-alpha-D-glucopyranose | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O |
4'-Nitrophenyl-2-acetamido-2-deoxy-alpha-D-glucopyranoside | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O |
Phenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC=CC=C2)CO)O)O |
alpha-D-Glucose 1,6-bisphosphate | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O |
p-Nitrophenyl 6-deoxy-alpha-L-galactopyranoside | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O |
p-Nitrophenyl alpha-D-xylopyranoside | C1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O |
3'-O-Methyladenosine | CO[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO |
Leucyl-leucyl-leucine | CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)N |
4-Nitrophenyl beta-D-glucopyranosiduronic acid | C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O |
(R)-2-Acetamido-3-O-(1-carboxyethyl)-2-deoxy-D-glucose | C[C@H](C(=O)O)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O |
Glycylphenylalanylphenylalanine | C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)CN |
Boc-Trp-OH | CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O |
N-(tert-Butoxycarbonyl)-L-leucine | CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C |
Dimethyl-amino-acetylgluconic acid | CC(C)N(C(C)C)C(C(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)N(C(C)C)C(C)C |
2-Nitrophenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC=C2[N+](=O)[O-])CO)O)O |
(+)-3-Methylcyclohexanone | C[C@@H]1CCCC(=O)C1 |
6-Methoxymellein | C[C@@H]1CC2=C(C(=CC(=C2)OC)O)C(=O)O1 |
Eriocitrin | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O |
L-Alanyl-L-proline | C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N |
L-Leucic acid | CC(C)C[C@@H](C(=O)O)O |
Biocytin | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2 |
Biotinamide | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N)NC(=O)N2 |
Biotin sulfoxide | C1[C@H]2[C@@H]([C@@H](S1=O)CCCCC(=O)O)NC(=O)N2 |
Daunomycinone | CC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O)O |
13-Dihydrodaunorubicin | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(C)O)O)N)O |
Adenosine 5-Monophosphate | C1=NC(=C2C(=N1)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
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