title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
11beta-Hydroxyandrostenedione | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O |
5alpha-Androstane | C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@@]4([C@H]3CC2)C |
Sabinol | CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)O |
Capaurine | COC1=C(C2=C(C[C@H]3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC |
Cularine | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC |
Cinchonamine | C=C[C@H]1CN2CC[C@H]1C[C@H]2C3=C(C4=CC=CC=C4N3)CCO |
D-Arabinitol | C([C@H](C([C@@H](CO)O)O)O)O |
Mitraphylline | C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O |
Sugiol | CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O |
11-Ketoprogesterone | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
2,6-Dideoxy-D-altrose | C[C@H]([C@H]([C@H](CC=O)O)O)O |
Isomaltitol | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O |
D-Erythrose | C([C@H]([C@H](C=O)O)O)O |
1,2-Distearoyl-sn-glycero-3-phosphocholine | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC |
3,7-Dioxo-5beta-cholanoic acid | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C |
Pregnenediol | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O |
5-Hydroxyuridine | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O |
16alpha,17alpha-Epoxypregnenolone | CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C |
24-Methylenecycloartanol | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
D-Alloisoleucine | CC[C@H](C)[C@H](C(=O)O)N |
Methyl beta-D-galactopyranoside | CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O |
(-)-trans-Carveol | CC1=CC[C@H](C[C@@H]1O)C(=C)C |
Isoallolithocholic acid | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C |
N-Acetyl-L-tryptophanamide | CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N |
3,7-Dihydroxy-12-oxocholanoic acid | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
Dehydrodeoxycholic acid | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C |
Vulgarin | C[C@H]1[C@@H]2CC[C@@]3([C@@H]([C@H]2OC1=O)[C@](C=CC3=O)(C)O)C |
Vincadifformine | CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC |
Viridin | C[C@]12[C@@H]([C@@H](C(=O)C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)OC)O |
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal | C[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O |
delta-Guaiene | C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C |
Dimetacrine bitartrate | CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN(C)C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O |
3,4-Dehydro-L-proline | C1C=C[C@H](N1)C(=O)O |
20,22-Dihydrodigoxigenin | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4[C@H]5CC(=O)OC5)O)C)O)O |
5,6-Dihydrouridine | C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
(S)-3-Hydroxybutyric acid | C[C@@H](CC(=O)O)O |
Acetoxolone | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C |
Quinidine Gluconate | COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O |
Cortisol octanoate | CCCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O |
3-Methoxy-alpha-methyl-L-tyrosine | C[C@](CC1=CC(=C(C=C1)O)OC)(C(=O)O)N |
Cytidine 5'-monophosphate disodium salt | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O.[Na+].[Na+] |
gamma-Glutamyltyrosine | C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O |
Methyl (S)-(-)-lactate | C[C@@H](C(=O)OC)O |
Dehydroabietic acid | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C |
Malvidin 3-galactoside | COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O.[Cl-] |
Panose | 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)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O)O)O)O |
Stearoyl glutamic acid | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bursehernin | COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC |
Isopulegyl acetate | C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(=C)C |
Propanoic acid, 2-hydroxy-, 1-methylethyl ester, (2S)- | C[C@@H](C(=O)OC(C)C)O |
Sesaminol | C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6 |
diprotin A | CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N |
D-Glucuronic Acid | [C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O |
(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal | C([C@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O |
L-xylose | C([C@@H]([C@H]([C@@H](C=O)O)O)O)O |
2S,4R-4-Methylglutamate | C[C@H](C[C@@H](C(=O)O)N)C(=O)O |
1-Methylguanosine | CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
8-Azaadenosine | C1=NC(=C2C(=N1)N(N=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N |
8-Bromoadenosine | C1=NC(=C2C(=N1)N(C(=N2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N |
6-Azathymidine | CC1=NN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O |
5-Hydroxy-2'-deoxyuridine | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)O)CO)O |
2-Nitrophenyl-beta-D-galactopyranoside | C1=CC=C(C(=C1)[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O |
l-Alanylglycylglycine | C[C@@H](C(=O)NCC(=O)NCC(=O)O)N |
l-Alanyl-l-valine | C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)N |
N-(2,4-Dinitrophenyl)-L-serine | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CO)C(=O)O |
l-Alanyl-l-leucine | C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N |
N-(N-Glycyl-L-leucyl)glycine | CC(C)C[C@@H](C(=O)NCC(=O)O)NC(=O)CN |
N-(2,4-Dinitrophenyl)-L-proline | C1C[C@H](N(C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O |
N2-(2,4-Dinitrophenyl)-L-glutamine | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CCC(=O)N)C(=O)O |
N-(2,4-Dinitrophenyl)-L-valine | CC(C)[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] |
Alanylphenylalanine | C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N |
Glycyl-leucyl-tyrosine | CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CN |
H-Pro-gly-gly-OH | C1C[C@H](NC1)C(=O)NCC(=O)NCC(=O)O |
Glycyl-glycyl-proline | C1C[C@H](N(C1)C(=O)CNC(=O)CN)C(=O)O |
Trp-gly | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCC(=O)O)N |
N-Allyladenosine | C=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
D-galactono-1,4-lactone | C([C@H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O |
10-Hydroxycamptothecin | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O |
5-Iodotubercidin | C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)I |
Tubercidin 3',5'-cyclic phosphate | C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)OP(=O)(O1)O |
L-2,3-Diaminopropionic acid | C([C@@H](C(=O)O)N)N |
Glycyl-L-aspartic acid | C([C@@H](C(=O)O)NC(=O)CN)C(=O)O |
Leu-Gly | CC(C)C[C@@H](C(=O)NCC(=O)O)N |
N-alpha-Benzoyl-L-arginine | C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O |
N-Benzoyl-l-phenylalanine | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2 |
Glycyl-histidyl-glycine | C1=C(NC=N1)C[C@@H](C(=O)NCC(=O)O)NC(=O)CN |
S-(2,4-dinitrophenyl)glutathione | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
s-Hexylglutathione | CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
s-(p-Nitrobenzyl)glutathione | C1=CC(=CC=C1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-] |
9-Riburonosyladenine | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)O)O)N |
N-Hydroxy-L-asparagine | C([C@@H](C(=O)O)N)C(=O)NO |
Lanthionine | C([C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N |
cis-Stilbene oxide | C1=CC=C(C=C1)[C@H]2[C@H](O2)C3=CC=CC=C3 |
4-Chlorodehydromethyltestosterone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C(C(=O)C=C[C@]34C)Cl |
delta9-Tetrahydrocannabinolic acid | CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)O |
Epsilon-rhodomycinone | CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O |
Cellobiono-1,5-lactone | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)O)O)O)O |
Glycyl-L-glutamic acid | C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CN |
Glycyl-l-asparagine | C([C@@H](C(=O)O)NC(=O)CN)C(=O)N |
L-Alloisoleucine | CC[C@@H](C)[C@@H](C(=O)O)N |
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