Datasets:
liyuesen
/
zinc_smile

Dataset card Viewer Files Community
smiles
stringlengths
5
260
c1cc(c(cc1N[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)O)O)O)N(=O)=O)Cl
c1cc(c(cc1N[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)O)O)O)N(=O)=O)Cl
c1cc(cc(c1)N(=O)=O)N[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)O)O)O
c1cc(cc(c1)N(=O)=O)N[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)O)O)O
c1cc(cc(c1)N(=O)=O)N[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)O)O)O
c1cc(cc(c1)N(=O)=O)N[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)O)O)O
Cc1cn(cn1)c2ccc(cc2OC)c3cn(nn3)[C@@H]4CCc5c(cccc5F)N(C4=O)CC(F)(F)F
Cc1cn(cn1)c2ccc(cc2OC)c3cn(nn3)[C@H]4CCc5c(cccc5F)N(C4=O)CC(F)(F)F
C[C@H]1C[NH+](CCN1C(=O)OC(C)(C)C)Cc2ccc(cc2)CC(=O)N3CCC(CC3)Nc4cccc(c4)F
CCOC(=O)c1ccc2c(c1)-n3c(c4c(c3[C@H](O2)c5ccc(o5)Br)n(c(=O)n(c4=O)C)C)c6ccccc6
C[NH+]1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc5c4C(=O)CC5)C(F)(F)F
Cc1ccc(cc1Cc2ccc(s2)c3ccccc3)[C@@]4([C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC
Cc1ccc(cc1Cc2ccc(s2)c3ccccc3)[C@]4([C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC
Cc1ccccc1Cc2ccc(s2)c3ccc(s3)Cc4cc(ccc4C)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cc1ccccc1Cc2ccc(s2)c3ccc(s3)Cc4cc(ccc4C)[C@@]5([C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
Cc1ccccc1Cc2ccc(s2)c3ccc(s3)Cc4cc(ccc4C)[C@]5([C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
CCC[C@@H](c1ccc(cc1)OCC[NH+]2CCOCC2)NC(=O)/C(=C/c3c(ccc(n3)Cl)Cl)/C#N
CCC[C@H](c1ccc(cc1)OCC[NH+]2CCOCC2)NC(=O)/C(=C/c3c(ccc(n3)Cl)Cl)/C#N
CC(C)Oc1ccc(cc1n2c(nc3ccccc3c2=O)C[NH+]4CCN(CC4)C(=O)COc5ccc(cc5)Cl)C(=O)Cn6ccnc6
Cc1c2cnc(nc2n(c(=O)c1C(=O)C)C3CCCC3)Nc4ccc(cn4)N5CCN(CC5)C(=O)OC(C)(C)C
CCn1c2c(cc(c1=O)Br)cnc(n2)Nc3ccc(c(c3)F)N4CCN(CC4)C(=O)OC(C)(C)C
CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)Nc2c3cc(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)C(C)(C)O
Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)c4ccc(cc4)F)[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O
Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)c4ccc(cc4)F)[C@H]5[C@H]([C@@H]([C@H]([C@H](O5)CO)O)O)O
Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)c4ccc(cc4)F)[C@H]5[C@H]([C@H]([C@H]([C@H](O5)CO)O)O)O
Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)c4ccc(cc4)F)[C@H]5[C@@H]([C@@H]([C@H]([C@H](O5)CO)O)O)O
c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCCCNC(=O)OCC2c3ccccc3-c4c2cccc4)C(=O)Nc5ccc(cc5)CO)[NH3+]
CC[C@H](C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CC[NH+](CC6)C)C
CC[C@@H](C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CC[NH+](CC6)C)C
COc1cc(cc(c1)OC)CN(c2ncc(s2)F)S(=O)(=O)c3cc(c(cc3F)F)Br
COc1ccc(c(c1)OC)CN(c2ncc(s2)F)S(=O)(=O)c3cc(c(nc3)Cl)Br
c1ccc(cc1)COc2c(=O)ccn3c2C(=O)N4CCOC[C@H]4N3[C@@H]5c6ccccc6SCc7c5ccc(c7F)F
c1ccc(cc1)COc2c(=O)ccn3c2C(=O)N4CCOC[C@H]4N3[C@H]5c6ccccc6SCc7c5ccc(c7F)F
CC(C)(C)OC(=O)N1CCN([C@H](C1)Cc2ccccc2)C(=O)n3cc(nn3)c4ccc(cc4)OC(F)(F)F
CC(C)(C)OC(=O)N1CCN([C@@H](C1)Cc2ccccc2)C(=O)n3cc(nn3)c4ccc(cc4)OC(F)(F)F
CC(C)(C)OC(=O)N1CCN([C@H](C1)Cc2ccccc2)C(=O)n3ncc(n3)c4ccc(cc4)OC(F)(F)F
CC(C)(C)OC(=O)N1CCN([C@@H](C1)Cc2ccccc2)C(=O)n3ncc(n3)c4ccc(cc4)OC(F)(F)F
CC(=O)SCC(=O)N[C@@H](Cc1cc(c(c(c1)I)Oc2cc(c(c(c2)I)[O-])I)I)C(=O)[O-]
CNc1nc(ccn1)CN(S(=O)(=O)c2ccc(cc2)S(=O)(=O)N(C3CCCC3)Cc4ccc(cc4)Cl)[C@H]5CC[C@@H](CC5)[NH3+]
CCN1CC[NH+](CC1)Cc2cnc(nc2)Nc3cc(c(cn3)F)c4cc5c(c(c4)F)nc(n5C(C)C)C
CC(C)(C)OC(=O)N1CCN(C[C@@H]1Cc2ccccc2)C(=O)n3cc(nn3)c4ccc(cc4)OC(F)(F)F
CC(C)(C)OC(=O)N1CCN(C[C@H]1Cc2ccccc2)C(=O)n3cc(nn3)c4ccc(cc4)OC(F)(F)F
Cc1ccnc(c1n2c3c(cc(c(n3)Cl)F)c(nc2=O)N4CCN(C[C@H]4C)C(=O)OC(C)(C)C)C(C)C
c1cc(c(c(c1)O)O)C(=O)NCCO
c1cc(ccc1N)NS(=O)(=O)N
CC(=O)C(=COC(=O)C)O
c1cc(ccc1CC(=O)NCC[NH3+])N
c1cc(c(cc1O)O)CNC(=O)C[NH3+]
c1cc(ccc1CCNC(=O)C[NH3+])N
CC(=O)C(=O)Cn1c(=O)scn1
Cc1nc(on1)OC=C(C(=O)C)O
c1cc(c(cc1CNC(=O)CO)O)O
CC(=O)C(=O)Cn1cc(cn1)N(=O)=O
CCCc1nnnn1CC(=O)C(=O)C
CC(C)c1nnnn1CC(=O)C(=O)C
CC(=O)C(=O)Cn1c(ccn1)N(=O)=O
CC(=O)C(=O)Cn1nc(nn1)C2CC2
Cn1ccc(cc1=O)CC(=O)N
CNC(=O)Cc1ccn(c(=O)c1)C
c1cc(c(c(c1)O)O)NC[C@@H](CO)O
c1cc(c(c(c1)O)CNC(=O)C[NH3+])O
CC(=O)C(=O)CSCC(=O)[O-]
CCn1c(=O)c2cc(cc(c2nc1SCC(=O)[O-])Br)Br
CN(C)C(=O)c1c(nc(s1)S(=O)(=O)c2ccc(cc2)Cl)Br
c1cc(ccc1C(=O)OC[C@@H]2[C@H](C[C@@H](O2)O)OC(=O)c3ccc(cc3)Cl)Cl
c1cc(ccc1C(=O)OC[C@@H]2[C@H](C[C@H](O2)O)OC(=O)c3ccc(cc3)Cl)Cl
c1c(cc(c(c1OC(F)(F)F)NC(=S)N[NH3+])Br)Br
Cc1cc(ccc1OC2CN(C2)c3ccnc(n3)Nc4cccc(c4)C(=O)NC)F
CC(C)n1c(cc(n1)c2cc(c(nc2)N)OC(F)(F)F)[C@H]3[C@H]4[C@@H]3C[NH+](C4)C5COC5
c1cc(sc1)c2cc(=O)[nH]c(n2)[C@@H]3CCC[NH+](C3)Cc4cn(cn4)c5ncccn5
C[C@H]1COCCN1c2nc3c(cccn3)c(n2)NCc4cccnc4C(F)(F)F
Cc1c(cc2c(c1F)CN(C2=O)[C@H]3COCC[C@@H]3O)Cc4ccc(cc4)n5cccn5
CC1(C(=O)NCCN1C(=O)c2cn3c([nH+]2)c(cc(n3)c4ccc(cc4)F)C(C)(C)C)C
C[C@H](C(=O)OC(C)C)NP(=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1
CO[C@H]1CC[C@@H](CC1)Nc2c(cc(cc2)Br)NC(=O)[C@@H]3NC(=O)CCC3
C[C@H]([C@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)N[C@@H](C)[C@H](c2ccccc2)O
C[C@H]([C@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)N[C@H](C)[C@@H](c2ccccc2)O
CS/C(=N\C#N)/SCSc1nc(ns1)SCC=C
CS/C(=N\C#N)/Sc1ccc(cc1)I
C[C@]1\2CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC/C2=N\OCC(=O)[O-])O
CCCCCCCCc1ccc(cc1)CCC(CO)(CO)N(=O)=O
B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)[C@@H](C)NC(=O)OC(C)(C)C
c1ccc2c(c1)C(=O)N(C2=O)CCCCc3c[nH]c4c3cc(cc4)C#N
C([C@@H]1[C@H]([C@@H](C([C@@H](O1)O)(F)F)O)O)O
C([C@@H]1[C@H]([C@@H](C([C@H](O1)O)(F)F)O)O)O
c1cn2c(nc1=O)O[C@@H]3[C@@H]2O[C@H]([C@@H]3O)CO
C[NH+]=C1N[C@H]2[C@H]([C@@H]([C@H](O[C@H]2S1)CO)O)O
C[NH+]=C1N[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2C(=O)c4ccc(o4)C)OCCO3
Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2C(=O)c4ccccc4)OCCO3
Cc1ccc(cc1)S(=O)(=O)Nc2cc(c(cc2C(=O)c3ccc(o3)C)OC)OC
C[C@@H](c1ccc(cc1)N(C)C)NC(=O)[C@H]2C[NH2+]C[C@@H]2c3ccc(cc3)C(F)(F)F
c1cc(ccc1N)N2CC[NH+](CC2)[C@@H]3C[C@H]4CC[C@H]3C4
c1cc(ccc1C[NH3+])N2CCC(CC2)C(F)(F)F
c1ccc(cc1)CCCCCCCCCC=O