title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)O)O |
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
24-epi-Brassinolide | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)C)O)O |
25-Hydroxy-24-epi-brassinolide | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)(C)O)O)O |
26-Hydroxy-24-epi-brassinolide | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)CO)O)O |
9,10-Dihydrokadsurenone | CCCC1=C[C@@]2([C@@H]([C@H](OC2=CC1=O)C3=CC(=C(C=C3)OC)OC)C)OC |
Spinosyn A | CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C |
Spinosyn B | CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)NC |
(1S)-1-(ethylcarbamoyl)ethyl N-phenylcarbamate | CCNC(=O)[C@H](C)OC(=O)NC1=CC=CC=C1 |
Hymexazol O-glucoside | CC1=CC(=NO1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
Hymexazol N-glucoside | CC1=CC(=O)N(O1)[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
3-beta-D-glucopyranuronosyloxy-5-methylisoxazole | CC1=CC(=NO1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O |
2-Methoxy-estradiol-17beta 3-glucuronide | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O |
2-Methoxyestrone 3-glucuronide | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O |
Etiocholanolone glucuronide | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O |
17beta-Estradiol 17-glucosiduronate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O |
Estriol 3-glucuronide | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O |
S-Decylglutathione | CCCCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
Acetylleucyl-leucyl-norleucinal | CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C |
S-(p-Azidophenacyl)glutathione | C1=CC(=CC=C1C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)N=[N+]=[N-] |
D-Ornithine hydrochloride | C(C[C@H](C(=O)O)N)CN.Cl |
Leucyl-leucyl-norleucine | CCCCC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](CC(C)C)N |
estra-1,3,5(10)-triene-3,16alpha,17beta-triol 17-D-glucuronide | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)CCC5=C3C=CC(=C5)O |
(S)-1-Phenylethanol | C[C@@H](C1=CC=CC=C1)O |
4-Amino-4-deoxychorismic acid | C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1N)C(=O)O |
(-)-Anaferine | C1CCN[C@H](C1)CC(=O)C[C@H]2CCCCN2 |
(-)-Hygrine | CC(=O)C[C@@H]1CCCN1C |
Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp | CC(C)C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)N5CCCCCC5 |
CPT-11 carboxylate form | CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)[O-])O)C2=NC4=C1C=C(C=C4)OC(=O)N5CCC(CC5)N6CCCCC6 |
SN-38 carboxylate form | CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)[O-])O)C2=NC4=C1C=C(C=C4)O |
(2S)-2-[12-ethyl-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid | CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)O)O)C2=NC4=C1C=C(C=C4)O |
N-Ethylmaleimide-S-glutathione | C1=CC(=O)N(C1=O)CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
Temocaprilat | C1[C@H](SC[C@@H](C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3 |
SN38 glucuronide carboxylate form | CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)[O-])O)C2=NC4=C1C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O |
SN38 glucuronide | CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O |
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol | C=C[C@H]1CN2CCC1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O |
(+)-3-Carene | CC1=CC[C@@H]2[C@H](C1)C2(C)C |
(S)-(-)-Citronellal | C[C@@H](CCC=C(C)C)CC=O |
Linalool, (-)- | CC(=CCC[C@](C)(C=C)O)C |
(+)-Menthone | C[C@H]1CC[C@@H](C(=O)C1)C(C)C |
(+)-alpha-Phellandrene | CC1=CC[C@H](C=C1)C(C)C |
(-)-beta-Phellandrene | CC(C)[C@H]1CCC(=C)C=C1 |
(-)-alpha-Terpineol | CC1=CC[C@H](CC1)C(C)(C)O |
(-)-Dihydrocarveol | C[C@@H]1CC[C@H](C[C@H]1O)C(=C)C |
(1R,2S,4R)-Neo-dihydrocarveol | C[C@@H]1CC[C@H](C[C@@H]1O)C(=C)C |
(1S,2S,4R)-Iso-dihydrocarveol | C[C@H]1CC[C@H](C[C@@H]1O)C(=C)C |
(+)-Neoisodihydrocarveol | C[C@H]1CC[C@H](C[C@H]1O)C(=C)C |
(+)-Isodihydrocarvone | C[C@H]1CC[C@H](CC1=O)C(=C)C |
(4R,7R)-4-isopropenyl-7-methyloxepan-2-one | C[C@@H]1CC[C@H](CC(=O)O1)C(=C)C |
(3S,6S)-6-isopropenyl-3-methyloxepan-2-one | C[C@H]1CC[C@H](COC1=O)C(=C)C |
(3R)-6-Hydroxy-3-isopropenyl-heptanoate | CC(CC[C@H](CC(=O)O)C(=C)C)O |
(3S)-3-Isopropenyl-6-oxoheptanoate | CC(=C)[C@@H](CCC(=O)C)CC(=O)[O-] |
(3S)-3-isopropenyl-6-oxoheptanoic acid | CC(=C)[C@@H](CCC(=O)C)CC(=O)O |
(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate | CC(CC[C@H](CO)C(=C)C)C(=O)O |
(+)-cis-Carveol | CC1=CC[C@@H](C[C@@H]1O)C(=C)C |
(+)-trans-Carveol | CC1=CC[C@@H](C[C@H]1O)C(=C)C |
(-)-Neoisodihydrocarveol | C[C@@H]1CC[C@@H](C[C@@H]1O)C(=C)C |
(-)-Isodihydrocarveol | C[C@@H]1CC[C@@H](C[C@H]1O)C(=C)C |
cis-Dihydrocarvone | C[C@@H]1CC[C@@H](CC1=O)C(=C)C |
(4S,7R)-4-isopropenyl-7-methyloxepan-2-one | C[C@@H]1CC[C@@H](CC(=O)O1)C(=C)C |
(1S,4S)-Dihydrocarvone | C[C@H]1CC[C@@H](CC1=O)C(=C)C |
(1S,2R,4S)-Neo-dihydrocarveol | C[C@H]1CC[C@@H](C[C@H]1O)C(=C)C |
(3S)-6-Hydroxy-3-isopropenyl-heptanoate | CC(CC[C@@H](CC(=O)O)C(=C)C)O |
(3S,6R)-6-isopropenyl-3-methyloxepan-2-one | C[C@H]1CC[C@@H](COC1=O)C(=C)C |
(3R)-3-Isopropenyl-6-oxoheptanoate | CC(=C)[C@H](CCC(=O)C)CC(=O)[O-] |
(3R)-3-isopropenyl-6-oxoheptanoic acid | CC(=C)[C@H](CCC(=O)C)CC(=O)O |
(5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate | CC(CC[C@@H](CO)C(=C)C)C(=O)O |
(9R,10S)-9,10-epoxy-9,10-dihydrophenanthrene | C1=CC=C2C(=C1)[C@H]3[C@H](O3)C4=CC=CC=C42 |
(1aS,9aR)-1a,9a-dihydrophenanthro[1,2-b]oxirene | C1=CC=C2C(=C1)C=CC3=C2C=C[C@@H]4[C@H]3O4 |
Methyl-D-erythritol Phosphate | C[C@](CO)([C@@H](COP(=O)(O)O)O)O |
4-CDP-2-C-methyl-D-erythritol | C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O |
4-CDP-2-C-methyl-D-erythritol 2-phosphate | C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O |
1-deoxy-D-xylulose 5-phosphate | CC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O |
dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-L-mannose | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H]([C@@H](C(O3)(C)C)N(C)C)O)O)O |
2'Deoxy-thymidine-5'-diphospho-alpha-D-glucose | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
dTDP-4-dehydro-beta-L-rhamnose | C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O |
4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol | C[C@H](CCC=C(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C |
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol | CC(C1=CC=C[C@@H]([C@@H]1O)O)C(=O)O |
dTDP-4-oxo-5-C-methyl-L-rhamnose | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H](C(=O)C(O3)(C)C)O)O)O |
dTDP-4-amino-4,6-dideoxy-5-C-methyl-L-mannose | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H]([C@@H](C(O3)(C)C)N)O)O)O |
3-Hydroxy-L-tyrosyl-AMP | C1=CC(=C(C=C1C[C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)N)O)O |
D-Glycero-D-manno-heptose 1,7-bisphosphate | C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O)OP(=O)(O)O |
(R)-2-Hydroxypropyl-CoM | C[C@H](CSCCS(=O)(=O)O)O |
2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid | C[C@@H](CSCCS(=O)(=O)O)O |
(S)-3-sulfolactic acid | C([C@H](C(=O)O)O)S(=O)(=O)O |
5'-Dehydroadenosine | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C=O)O)O)N |
4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol | C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3=CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C |
(3S,4S,5R,10R,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C |
DL-threo-beta-Hydroxyaspartic acid | [C@H]([C@@H](C(=O)O)O)(C(=O)O)N |
2-(alpha-D-mannosyl)-3-phosphoglyceric acid | C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(COP(=O)(O)O)C(=O)O)O)O)O)O |
UDP-6-sulfoquinovose | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)O)O)O)O)O)O |
(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate | [C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose | C1[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 |
(2R)-O-phospho-3-sulfolactic acid | C([C@@H](C(=O)O)OP(=O)(O)O)S(=O)(=O)O |
(R)-2-Hydroxy-3-sulfopropanoic acid | C([C@@H](C(=O)O)O)S(=O)(=O)O |
2-O-(beta-D-glucosyl)glycerol | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(CO)CO)O)O)O)O |
1D-myo-Inositol 1,4,5,6-tetrakisphosphate | [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O |
Cyclo(D-trp-D-asp-pro-D-val-leu) | CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43 |
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid | C1=C[C@@H]([C@@H](C(=C1)CCC(=O)O)O)O |
cyclo[D-Asp-Pro-D-Gly(thien-2-yl)-Leu-D-Trp] | CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C3=CC=CS3)CC(=O)O)CC4=CNC5=CC=CC=C54 |