title
stringlengths
4
332
isomeric_smiles
stringlengths
5
503
2-Hydroxymethyl-5-(7-methylamino-3H-pyrazolo[4,3-D]pyrimidin-3-YL)-tetrahydro-furan-3,4-diol
CNC1=NC=NC2=C(NN=C21)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Hexadecanoic acid, 3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-[(1-oxotetradecyl)oxy]propyl ester (9CI)
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
Validamine
C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
(2S)-2-aminoheptanedioic acid
C(CCC(=O)O)C[C@@H](C(=O)O)N
N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine
C[C@H](C(=O)O)NC(=O)CCCP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]
all-trans-13,14-Dihydroretinol
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(C)CCO)/C
Pyroglutamyllysyltryptophan
C1CC(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O
L-Guluronic acid 6-phosphate
C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)OP(=O)(O)O
N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]acetamide
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)NC(=O)C)O)O
5-Hydroxyferulic acid
COC1=CC(=CC(=C1O)O)/C=C/C(=O)O
(S)-famoxadone
C[C@@]1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4
(R,R)-cis-Diethyl tetrahydro-2,8-chrysenediol
CC[C@@H]1CC2=C(C=CC(=C2)O)C3=C1C4=C(C[C@H]3CC)C=C(C=C4)O
N-(5'-Phosphopyridoxyl)-D-alanine
CC1=NC=C(C(=C1O)CN[C@H](C)C(=O)O)COP(=O)(O)O
1-Pentadecanoyl-2-eicosanoyl-glycero-3-phosphoethanolamine
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN
1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate
C1=CC=C(C(=C1)C(=O)O)NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O
Asn-Gln
C(CC(=O)N)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N
Lycopene
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C
5alpha-Androstane-3beta,17alpha-diol
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O
N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine
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)O)NC(=O)C)O
D-4-Phosphoerythronic acid
C([C@@H]([C@H](C(=O)O)O)O)OP(=O)(O)O
Amoxicilloic acid
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C
beta-Muramic acid
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)N
(S)-butane-1,3-diol
C[C@@H](CCO)O
Fosfomycin
C[C@H]1[C@H](O1)P(=O)(O)O
Azithromycin
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O
[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]methyl [hydroxy-[[(2r,3s,4r,5s)-3,4,5-Trihydroxyoxolan-2-Yl]methoxy]phosphoryl] Hydrogen Phosphate
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
(2-Aminooxy-ethyl)-[5-(6-amino-purin-9-YL)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl]-methyl-sulfonium
C[S+](CCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
1,2-Distearoyl-sn-glycero-3-phosphoethanolamine
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
(S)-Acpa
CC1=C(C(=NO1)C(=O)O)C[C@@H](C(=O)O)N
alpha-D-mannose 6-phosphate
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O
S-(Hydroxymethyl)glutathione
C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
Ac-Gln-D-Phe-His-D-Pro
CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)O
Ac-Gln-D-Phe-His-D-Pro-NH2
CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)N
Ac-D-Phe-betaAla-L-His-D-Pro-NH2
CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)NCCC(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)N
Ac-Gln-D-Phe-His-D-Pro-betaAla
CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)NCCC(=O)O
Ac-Gln-D-Phe-His-D-Pro-betaAla-betaAla
CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)NCCC(=O)NCCC(=O)O
Ac-D-Phe-His-D-Pro
CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)O
Ac-D-Phe-His-D-Pro-NH2
CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)N
Ac-D-Glu-His-D-Pro-NH2
CC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@@H]2C(=O)N
Ac-D-His-Pro
CC(=O)N[C@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)O
N(alpha)-acetyl-L-histidyl-D-prolinamide
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@@H]2C(=O)N
3,6-dideoxy-alpha-D-xylo-hexopyranose
C[C@@H]1[C@@H](C[C@H]([C@H](O1)O)O)O
N-{[2-({[1-(4-Carboxybutanoyl)amino]-2-phenylethyl}-hydroxyphosphinyl)oxy]acetyl}-2-phenylethylamine
C1=CC=C(C=C1)CCNC(=O)COP(=O)([C@@H](CC2=CC=CC=C2)NC(=O)CCCC(=O)O)O
6-Deoxy-beta-D-glucopyranose
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
formycin A
C1=NC2=C(NN=C2C(=N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
L-Phenylalaninol
C1=CC=C(C=C1)C[C@@H](CO)N
O-(2-Acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-serine
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O
3,4-Didehydroretinoic acid
CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
Geranylgeranyl diphosphate
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C
Mesotartaric acid
[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O
(S)-2-(4-(2-(2-Hydroxyethylthio)-acetamido)-benzyl)-1,4,7,10-tetraazacyclododecane-N,N',N'',N'''-tetraacetate
C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=O)CSCCO)CC(=O)O)CC(=O)O
(S)-2-(4-nitrobenzyl)-DOTA
C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O
beta-D-Ribofuranose
C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O
1-Pentadecanoyl-glycero-3-phosphoserine
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O
(S)-Atpa
CC(C)(C)C1=C(C(=O)NO1)C[C@@H](C(=O)O)N
5-Exo-Hydroxycamphor
C[C@@]12C[C@H]([C@@H](C1(C)C)CC2=O)O
Thymidylyl(3'-5')thymidylyl(3'-5')thymidine
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]4CO)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O
Cethromycin
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C
Crotonaldehyde
C/C=C/C=O
Neocarzinostatin chromophore
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]\2[C@@H](C=C3/C2=C\C#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C6C=C(C=C7C)OC)O)NC)O)O
Argininamide
C(C[C@@H](C(=O)N)N)CN=C(N)N
beta-D-arabinofuranose 5-phosphate
C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)OP(=O)(O)O
Fusicoccin
C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)OC(=O)C)O)[C@H](C)COC(=O)C)O)C)COC
2,6-Diamino-2,6-dideoxy-alpha-D-glucopyranose
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N
2'-Amino-2'-deoxyadenosine
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)N)N
Afegostat
C1[C@@H]([C@H]([C@@H](CN1)O)O)CO
(South)-methanocarba-thymidine
CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO
5-O-Phosphono-Beta-D-Ribofuranose
C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)O
(2R)-3-sulfanylpropane-1,2-diol
C([C@H](CS)O)O
Sulfate-3-D-galactosyl-beta-1-1-N-stearoyl-D-sphingosine
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
Phenylalanyl-prolyl-arginine
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
Obeticholic Acid
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
7alpha-Hydroxy-5beta-cholan-24-oic Acid
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCCC4)C)O)C
2-Hydroxyethyl dihydrothiachrome diphosphate
CC1=C(S[C@@]2(N1CC3=CN=C(N=C3N2)C)[C@H](C)O)CCOP(=O)(O)OP(=O)(O)O
(S)-Acetoin
C[C@@H](C(=O)C)O
(2r)-3-{[(S)-(2-Aminoethoxy)(Hydroxy)phosphoryl]oxy}-2-(Tetradecanoyloxy)propyl Octadecanoate
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
D-erythro-Isocitric acid
C([C@@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O
2,6-diamino-2,6-dideoxy-beta-L-idopyranose
C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N
2'-Deoxy-2-fluoroadenosine
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)F)N)CO)O
Epothilone D
C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C
Desvancosaminyl vancomycin
CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=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]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC
(R)-3-hydroxydecanoyl-CoA
CCCCCCC[C@H](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
Stigmatellin a
C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC
9-beta-D-Xylofuranosyladenine
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N
Menaquinol-7
CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O
Distearoyl phosphatidic acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC
(2S,5S)-5-Carboxymethylproline
C1C[C@H](N[C@@H]1CC(=O)O)C(=O)O
Epothilone B
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C
Y-27632 dihydrochloride
C[C@H](C1CCC(CC1)C(=O)NC2=CC=NC=C2)N
(S)-2-Methyl-1-[(4-methyl-5-isoquinoline)sulfonyl]-homopiperazine
C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C
({[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy}methyl)phosphonic acid
C1C[C@H]([C@@H](C1)OCP(=O)(O)O)N2C=CC(=O)NC2=O
(R)-(-)-Rolipram
COC1=C(C=C(C=C1)[C@H]2CC(=O)NC2)OC3CCCC3
N,N'-diacetylchitobiono-1,5-lactone
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)NC(=O)C)CO)CO)O)O
D-maltotetraono-1,5-lactone
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](OC(=O)[C@@H]([C@H]4O)O)CO)CO)CO)O)O)O)O
l-d-(a-Aminoadipoyl)-l-cysteinyl-d-valine
CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
C(CCN)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)N
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N
2,3-bis-O-phytanyl-sn-glycerol 1-phosphate
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid
CC[C@](C)([C@H](C(=O)O)O)O
Mannobiose
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)CO)O)O)O)O