title
stringlengths 4
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| isomeric_smiles
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|---|---|
Glu-Asp-Leu | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N |
Indole-3-glycerol phosphate | C1=CC=C2C(=C1)C(=CN2)[C@@H]([C@@H](COP(=O)(O)O)O)O |
Fenugreekine | C1=CC(=NC(=C1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O |
beta-D-Arabinopyranose | C1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O |
Sn-glycero-3-phosphoserine | C([C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O)O |
alpha-D-fucopyranose | C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O |
1-Deoxy-N-acetylglucosamine | CC(=O)N[C@H]1CO[C@@H]([C@H]([C@@H]1O)O)CO |
Met-Leu | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)N |
trans-Aconitic acid | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O |
Precose | 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)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO |
3alpha-Hydroxy-7-oxo-5beta-cholanic 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(CC[C@H](C4)O)C)C |
Maleic Acid | C(=C\C(=O)O)\C(=O)O |
(-)-Camphor | C[C@]12CC[C@H](C1(C)C)CC2=O |
L-Tartaric acid | [C@@H]([C@H](C(=O)O)O)(C(=O)O)O |
alpha-L-gulopyranose | C([C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O |
Alpha-L-Xylopyranose | C1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O |
2-Amino-5-guanidino-pentanoic acid | C(C[C@@H](C(=O)O)[NH3+])C[NH+]=C(N)N |
2-O-Sulfo-Alpha-L-Idopyranuronic Acid | [C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O |
(1S,2S,5S)2-(4-Glutaridylbenzyl)-5-phenyl-1-cyclohexanol | C1C[C@@H]([C@H](C[C@H]1C2=CC=CC=C2)O)C3=CC=C(C=C3)C(=O)NCCCC(=O)O |
(2R,3R)-heptane-1,2,3-triol | CCCC[C@H]([C@@H](CO)O)O |
Lys-Cys-Lys | C(CCN)C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O)N |
Lys-Met-Lys | CSCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid | C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N |
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid | CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N |
(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoic Acid | C(CCN)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)N |
Purine Riboside-5'-Monophosphate | C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O |
(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic Acid | C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CCCCN)C(=O)O |
(R)-4-Aminopentanoic acid | C[C@H](CCC(=O)O)N |
Lys-Asp-Lys | C(CCN)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid | C(CCN)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O)N |
(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid | C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N)O |
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid | C(CCN)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)N |
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid | C(CCN)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)N |
Dephospho coenzyme a | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O |
Acetyl coenzyme A | CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
H-Lys-Leu-Lys-OH | CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N |
Triacetylchitotriose | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O |
Val-Arg | CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N |
Cinnamic Acid | C1=CC=C(C=C1)/C=C/C(=O)O |
3-O-sulfo-beta-D-galactopyranose | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OS(=O)(=O)O)O)O |
Met-Ala-Ser | C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCSC)N |
Ergosterol | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
(S)-(+)-2-butanol | CC[C@H](C)O |
beta-Garosamine | C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O)O |
Trazeolide | C[C@H]1[C@@H](C2=C(C1(C)C)C=C(C(=C2)C(=O)CCC(=O)O)C)C(C)C |
1,7,8,9,10,10-Hexachloro-4-methyl-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione | CN1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
L-(-)-3-Phenyllactic acid | C1=CC=C(C=C1)C[C@@H](C(=O)O)O |
Methionine phosphonate | CSCC[C@H](N)P(=O)(O)O |
trichostatin A | C[C@H](/C=C(\C)/C=C/C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C |
N-(5'-Phosphopyridoxyl)-L-alanine | CC1=NC=C(C(=C1O)CN[C@@H](C)C(=O)O)COP(=O)(O)O |
alpha-D-glucopyranuronic acid | [C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O |
Tretinoin | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C |
pTpTpT | 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)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O |
(R)-2-benzylsuccinic acid | C1=CC=C(C=C1)C[C@H](CC(=O)O)C(=O)O |
1-Thio-beta-D-glucopyranose | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)O)O |
(R)-chloroquine | CCN(CC)CCC[C@@H](C)NC1=C2C=CC(=CC2=NC=C1)Cl |
beta-L-fucopyranose | C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O |
Equilenin | C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O |
Isoleucyl-Proline | CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N |
Carboxymethyl-coenzyme A | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)O)O |
L-tryptophanium | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)[NH3+] |
N-Acetyl-alpha-neuraminic acid | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O |
O-(4-trifluoroacetamidobenzylphosphonyl)chloramphenicol | C1=CC(=CC=C1CP(=O)(O)O[C@H](C2=CC=C(C=C2)[N+](=O)[O-])[C@@H](CO)NC(=O)C(Cl)Cl)NC(=O)C(F)(F)F |
Arachidonic Acid | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O |
alpha-CYCLODEXTRIN | C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)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[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O |
3'-Thymidylic acid | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O |
L-alaninamide | C[C@@H](C(=O)N)N |
alpha-Ribazole-5'-phosphate | CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O |
Fumaric Acid | C(=C/C(=O)O)\C(=O)O |
Ac-Cha-Arg-Ala-Met-Cys(Acm)-Ser-Leu-NH2 | C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CSCNC(=O)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(=O)C |
Ac-Cha-Arg-MePhg-Met-Ala-Ser-tLeu-NH2 | C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N)C(C)(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C1=CC=CC=C1)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2CCCCC2)NC(=O)C |
Asp-Tyr-Met-Gly-Trp-Met-Asp-Phe-NH2 | CSCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(=O)O)N |
(7R,8S)-7,8-diaminononanoic acid | C[C@@H]([C@@H](CCCCCC(=O)O)N)N |
Dethiobiotin | C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O |
Arginineamide | C(C[C@@H](C(=O)N)N)C[NH+]=C(N)N |
4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid | C1=C(O[C@H]([C@@H]([C@H]1O)O)O)C(=O)O |
Prostaglandin h2 | CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)O |
L-Rhamnitol | C[C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O |
N-acetyl-beta-neuraminic acid | CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O |
trans,trans-Farnesol | CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C |
Sciadonic acid | CCCCC/C=C\C/C=C\CCCC/C=C\CCCC(=O)O |
Phosphoramidon | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O |
(S)-lipoic acid | C1CSS[C@H]1CCCCC(=O)O |
HMG-CoA | C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O |
Bombykol | CCC/C=C\C=C\CCCCCCCCCO |
1-(5'-Phospho-beta-d-ribofuranosyl)barbituric acid | C1C(=O)NC(=O)N(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O |
(s)-Atrolactic acid | C[C@](C1=CC=CC=C1)(C(=O)O)O |
Resveratrol | C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O |
6,8-Dimercapto-octanoic acid amide | C(CCC(=O)N)C[C@H](CCS)S |
1,5-Anhydro-d-mannitol | C1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
North-methanocarbathymidine | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O |
6-{[4-(Hydroxymethyl)-5-methyl-2,6-dioxohexahydropyrimidin-5-YL]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione | CC1=C(NC(=O)NC1=O)C[C@@]2([C@@H](NC(=O)NC2=O)CO)C |
2-deoxy-2-fluoro-alpha-D-glucopyranose | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O |
Methyl beta-D-glucopyranoside | CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
(R)-halothane | [C@@H](C(F)(F)F)(Cl)Br |
L-Methionine sulfone | CS(=O)(=O)CC[C@@H](C(=O)O)N |
Octyl alpha-D-glucopyranoside | CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
octanoyl-coenzyme A | CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
5'-(d(5Ht)p*(6-4)t)-3' | CC1=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O[C@H]4C[C@H](N5[C@@H](C1=NC2=O)[C@@](C(=O)NC5=O)(C)O)O[C@@H]4CO)O)O |
Retinol | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C |