Datasets:
HUBioDataLab
/
SELFormer-smiles

Dataset card Data Studio Files
xet
Community
chembl_id
stringlengths
7
13
canonical_smiles
stringlengths
1
2.03k
CHEMBL4296950
CC1(C)N=C(N)N=C(NCCCOc2ccc([N+](=O)[O-])cc2)N1.CCS(=O)(=O)O
CHEMBL4296951
C1C2CC3C1C3/C2=N\N=C1/C2CC3C(C2)C13
CHEMBL4297470
COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12
CHEMBL4297471
Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cn2)[C@@H]2[C@@H](C(=O)O)[C@@H]2C3)c1
CHEMBL4297472
CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-].[Na+]
CHEMBL4297473
Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12
CHEMBL4297474
C[C@@H](OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1
CHEMBL4297475
CCc1c2c(nc3ccc(OC(=O)N4CCC(CCn5ccc6cc(-n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)ccc65)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
CHEMBL4296952
NS(=O)(=O)c1ccc(/N=N/c2ccc(O)[nH]c2=O)cc1
CHEMBL4296953
NC(=O)c1nc2c([nH]c1=O)CCCC2
CHEMBL4296954
CNc1ccc(/N=N/c2cc[n+]([O-])cc2C)cc1C
CHEMBL4296955
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C
CHEMBL4296956
CC(C)=CCC/C(C)=C\C(N)=O
CHEMBL4296957
CCOC(=O)C(C#N)C(=N)C1C(=O)OC2CCCCC21
CHEMBL4298559
[125IH]
CHEMBL4298599
Br.Br.OCCCC1=CN(Cc2cccc(CN3C=C(CCCO)NC3)n2)CN1
CHEMBL4298636
CC[C@H](C)[C@H](N)C1=NCC(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@H](C)CC)S1
CHEMBL4298667
F[PH](F)(F)(F)(F)F.N=c1ccc2c(-c3ccccc3)c3ccc(N)cc3sc-2c1
CHEMBL4298695
CCCCCCCCCCCCCCCCCCPCCCCCCCCCCCCCC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
CHEMBL4298696
CCCCCCCCCCCCCCCCCCPCCCCCCCCCCCCCC.F[PH](F)(F)(F)(F)F
CHEMBL4298698
C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(S)OP(=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
CHEMBL4298702
c1ccc(C2CC(C3CC(c4ccccc4)OC(c4ccccc4)C3)CC(c3ccccc3)O2)cc1
CHEMBL4298703
CSCC[C@H](NC=O)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NP(=O)(OCCCN)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](C)OC(C)(C)C
CHEMBL4298680
C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(S)OP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c2c1C(O)NC(N)=N2