title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
Diundecyl Phosphatidyl Choline | CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC |
1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydro-2H-benzo[G]pteridin-1-ID-10(5H)-YL)-5-O-phosphonato-D-ribitol | CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
5-Methyluridine | CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
Latrunculin a | C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\CC/C=C/C=C1)/C |
Microcystin-LR | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C |
1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC |
4-[[Glutamic acid]-carbonyl]-benzene-sulfonyl-d-proline | C1C[C@@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O |
24-Nor-5beta-cholane-3alpha,7alpha,12alpha-triol | CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
(4S,5S)-1,2-Dithiane-4,5-diol | C1[C@H]([C@@H](CSS1)O)O |
Fructose 1,6-bisphosphate | C([C@@H]1[C@H]([C@@H]([C@@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O |
3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid | C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O)O |
Doconexent | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O |
(8Z,14Z)-icosa-8,14-dienoic acid | CCCCC/C=C\CCCC/C=C\CCCCCCC(=O)O |
alpha-GLUCOSAMINE, D- | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)O |
Palmitoleic Acid | CCCCCC/C=C\CCCCCCCC(=O)O |
Oleic Acid | CCCCCCCC/C=C\CCCCCCCC(=O)O |
Ricinelaidic acid | CCCCCC[C@H](C/C=C/CCCCCCCC(=O)O)O |
Tacrolimus | C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC |
4-(4-Styryl-phenylcarbamoyl)-butyric acid | C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)NC(=O)CCCC(=O)O |
Rosiglitazone, (S)- | CN(CCOC1=CC=C(C=C1)C[C@H]2C(=O)NC(=O)S2)C3=CC=CC=N3 |
Uridine-diphosphate-N-acetylglucosamine | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O |
2-cis,6-trans-Farnesyl diphosphate | CC(=CCC/C(=C/CC/C(=C\COP(=O)(O)OP(=O)(O)O)/C)/C)C |
Glutamamide | C(CC(=O)N)[C@@H](C(=O)N)N |
Phenylalanine amide | C1=CC=C(C=C1)C[C@@H](C(=O)N)N |
(2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C |
Farnesyl diphosphate | CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C |
L-Fucitol | C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O |
1-Octadecanoyl-2-hexadecanoyl-glycero-3-phosphoethanolamine | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC |
1,2-Dichloro-propane | C[C@H](CCl)Cl |
ADP-ribose | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N |
Chloroeremomycin | C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC(=O)[C@@H](CC(C)C)NC)CC(=O)N)O)C(=O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)Cl)CO)O)O)(C)N)O |
(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic Acid | C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1 |
Vancomycin aglycon | CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC |
Ferulic acid | COC1=C(C=CC(=C1)/C=C/C(=O)O)O |
Isoglutamine | C(CC(=O)O)[C@@H](C(=O)N)N |
Cmp-2-keto-3-deoxy-octulosonic acid | C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O |
alpha-D-Ribofuranose | C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O |
alpha-N-Dichloroacetyl-P-aminophenylserinol | C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N |
2-Deoxy-2-fluoro-beta-D-mannose | C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)F)O)O)O |
beta-l-Xylopyranose | C1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O |
alpha-L-arabinofuranose | C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O |
6-(alpha-D-glucosaminyl)-1D-myo-inositol | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@H]([C@@H]2O)O)O)O)O)N)O)O)O |
N-[(1S,2S)-2-Hydroxy-1-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-YL]oxy}methyl)octadecyl]octadecanamide | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](CCCCCCCCCCCCCCCC)O |
2-[(Hydroxy{[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1-[(palmitoyloxy)methyl]ethyl heptadecanoate | CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O |
L-Fucono-1,5-lactone | C[C@H]1[C@H]([C@H]([C@@H](C(=O)O1)O)O)O |
L-homoserine lactone | C1COC(=O)[C@H]1N |
l-Threitol | C([C@@H]([C@H](CO)O)O)O |
Tyrosinal | C1=CC(=CC=C1C[C@@H](C=O)N)O |
Geranyl diphosphate | CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C |
Dihydroflavine-adenine dinucleotide | CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O |
2-(Hexadecanoyloxy)-1-[(phosphonooxy)methyl]ethyl hexadecanoate | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC |
(2S,3S)-1,4-Dimercaptobutane-2,3-diol | C([C@H]([C@@H](CS)O)O)S |
2-Deoxy-2-fluoro-beta-L-fucopyranose | C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)F)O)O |
2-Deoxy-2-Acetamido-Beta-D-Galactose-4-Sulfate | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O |
alpha-L-Idopyranosyluronic acid | [C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O |
nor-NOHA | C(CN=C(N)NO)[C@@H](C(=O)O)N |
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid | C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O |
L-Arginine, L-alanyl- | C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N |
(2r,4s)-2-[(r)-Benzylcarbamoyl-phenylacetyl-methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)O)C |
beta-D-Mannopyranuronic acid | [C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O)C(=O)O)O)O |
Mevinic acid | CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O |
Lescol | CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F |
Cerivastatin | CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O |
Rosuvastatin | CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C |
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)CO)O)O |
Cocaine | CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC |
1,4-Dideoxy-1,4-imino-D-ribitol | C1[C@@H]([C@@H]([C@H](N1)CO)O)O |
single-stranded dT5 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)O |
2-Amino-4-(2-amino-ethoxy)-butyric acid | C(COCCN)[C@@H](C(=O)O)N |
2-Hydroxy-propyl-ammonium | C[C@H](C[NH3+])O |
Icosapent | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O |
cis-12-Octadecenoic acid | CCCCC/C=C\CCCCCCCCCCC(=O)O |
13R-hydroperoxy-11E-octadecenoic acid | CCCCC[C@H](/C=C/CCCCCCCCCC(=O)O)OO |
Se-Adenosylselenohomocysteine | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[Se]CC[C@@H](C(=O)O)N)O)O)N |
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one | CN1[C@@H]2CC[C@H]1CC(=O)C2 |
(S)-Mcpg | C[C@](C1=CC=C(C=C1)C(=O)O)(C(=O)O)N |
2,3-DI-Phytanyl-glycerol | C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
Thapsigargin | CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O |
L-glyceraldehyde 3-phosphate | C([C@@H](C=O)O)OP(=O)(O)O |
1-[2,2-Difluoro-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(3-pyridin-3-YL-propyl)-butyl ester | COC1=CC(=CC(=C1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCC3=CC=CC=C3)CCCC4=CN=CC=C4)(F)F |
epsilon-Carotene | CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(CCC=C2C)(C)C)\C)\C)/C)/C)(C)C |
1,2-Dipalmitoyl-phosphatidyl-glycerole | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoic Acid | C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N |
Lys-Glu-Lys | C(CCN)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N |
N2-(Carboxyethyl)-L-arginine | C(C[C@@H](C(=O)O)NCCC(=O)O)CN=C(N)N |
(2-Amino-3-phenyl-bicyclo[2.2.1]hept-2-YL)-phenyl-methanone | C1C[C@@H]2C[C@H]1[C@H]([C@]2(C(=O)C3=CC=CC=C3)N)C4=CC=CC=C4 |
alpha-Maltotetraose | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O |
Okadaic acid | C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O |
(R)-quinacrine | CCN(CC)CCC[C@@H](C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC |
Mycophenolic Acid | CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O |
Tetragastrin | CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N |
Glutaryl-7-aminocephalosporanic acid | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O |
Autoinducer-2 | [B-]1(O[C@@]2([C@](O1)([C@H](CO2)O)O)C)(O)O |
2-deoxy-2-fluoro-alpha-D-galactopyranose | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O |
beta-Allolactose | 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)O)O)O)O)O)O)O |
Mupirocin | C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O |
Indoleacetylaspartate | C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)O)C(=O)O |
(R)-2-phenylpropanoic acid | C[C@H](C1=CC=CC=C1)C(=O)O |
N-[1H-Indol-3-YL-acetyl]valine acid | CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 |
L-Tyrosine, N-((1Z)-1-methyl-3-oxo-3-phenyl-1-propenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- | CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C[C@@H](C(=O)O)N/C(=C\C(=O)C4=CC=CC=C4)/C |