liyuesen/zinc_smile · Datasets at Hugging Face

smiles stringlengths 5 260
CCOC(=O)c1c(nc(s1)N[C@@H]2CCCO2)C
CCOC(=O)c1c(nc(s1)N[C@H]2CCCO2)C
c1c(cc(c2c1c(ncn2)NCC(=O)[O-])Cl)Cl
c1cc2c(cc1Cl)ncnc2NCCC(=O)[O-]
C[C@@H](C(=O)[O-])Nc1c2ccc(cc2ncn1)Cl
C[C@H](C(=O)[O-])Nc1c2ccc(cc2ncn1)Cl
CCn1c(=O)c2ccc(cc2nc1SCC(=O)[O-])Cl
c1ccc2c(c1)C(=O)N(CO2)CCCCCC(=O)[O-]
Cn1c2c(c(cc(n2)C3CC3)C(=O)[O-])c(n1)C4CC4
Cc1nc2ccccc2c(=O)n1Nc3cccc(c3)C(=O)[O-]
Cn1c(n[nH]c1=S)CNc2ccc(cc2)OC
Cc1cc(cc(c1[C@@H]([C@H](C(=O)[O-])[NH3+])C(C)C)C)O
Cc1cc(c2c(c1)N(C(=NS2(=O)=O)SC)C)C
CN1c2cc(cc(c2S(=O)(=O)N=C1OC)Cl)Cl
COC(=O)C=C(Cc1cccc(c1)Br)O
c1ccc(cc1)CN2c3ccccc3S(=O)(=O)NC2=O
CC(=O)c1nn(/c(=N/C#N)/s1)c2cccc(c2)Cl
CC(C)(C)OC(=O)c1[nH]c(=O)n(n1)c2cccc(c2)Cl
c1cc(c(cc1Br)C(=O)N2CCCC2)N
Cc1cc(cc(c1S(=O)(=O)N)Cl)Br
Cc1c(ccc(c1Cl)Br)S(=O)(=O)N
Cc1cc(c(cc1S(=O)(=O)N)Cl)Br
Cc1cc(cc(c1S(=O)(=O)N)Br)Cl
c1c(cc(c(c1F)S(=O)[O-])Br)F
c1c(cc(c(c1F)NC(=S)N)Br)F
COC(C[NH2+]Cc1ccc(c(c1)Br)F)OC
c1cc(c(cc1F)C(=O)[O-])NC(=O)C(F)(F)F
CCOC(=O)[C@@](Cc1ccccc1)(C(F)(F)F)N
CCOC(=O)[C@](Cc1ccccc1)(C(F)(F)F)N
c1cc(c(cc1NC(=S)N[NH3+])C(F)(F)F)F
CCOC(=O)C=C(CCOCc1ccccc1)O
c1ccc(c(c1)OCCn2cc(cn2)N)Br
CCOC(=O)[C@@H](c1cccc(c1)Br)O
CCOC(=O)[C@H](c1cccc(c1)Br)O
CC(=O)Nc1cc(ccc1C(=O)OC)Br
c1cc(c(cc1C(F)(F)F)NC(=S)N[NH3+])F
CCCNC(=O)c1cc(ccc1N)Br
CC(C)NC(=O)c1cc(ccc1N)Br
Cc1cc(c(c(c1)Br)NC(=S)N[NH3+])C
CCc1ccc(c(c1)Br)NC(=S)N[NH3+]
c1c(cc(c(c1Cl)F)Cl)NC(=S)N[NH3+]
CCOC(=O)Cc1cccc(n1)C(=O)OC(C)(C)C
Cc1cc(c2c(c1)[C@H](CCCN2)Nc3nnn(n3)C)C
C[C@H](c1ccccc1I)C(=O)[O-]
C[C@@H](c1ccccc1I)C(=O)[O-]
Cc1cc(c(cc1C(=O)[O-])I)O
CCOC(=O)/C=C/CNC(=O)OCc1ccccc1
c1cc(c(cc1N(=O)=O)/C=C/C(=O)[O-])Br
CCOC(=O)c1c(n(cn1)C(C)C)Br
CCOC(=O)C(C)(C)[NH2+]Cc1ccc(cc1)OC
C[C@H]1CN([C@]12CC[NH2+]C2)C(=O)OCc3ccccc3
CC(C)(C)OC(=O)[C@@]12C[NH2+]C[C@@H]1CN(C2)c3ccccc3
Cc1cnc(cn1)NC(=O)c2c(ccc(n2)Cl)F
CC(C)(C)OCN1C[C@@H]([C@@H](C1)[NH3+])c2ccc(cc2)F
CC(C)(C)OCN1C[C@H]([C@H](C1)[NH3+])c2ccc(cc2)F
CC(C)(C)OCN1C[C@@H]([C@H](C1)[NH3+])c2ccc(cc2)F
CC(C)(C)OCN1C[C@H]([C@@H](C1)[NH3+])c2ccc(cc2)F
CCOc1cc(ccc1OC)/C=C/S(=O)(=O)C
CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)COC(=O)c3ccccc3)F)C
c1c(cc(=O)[nH]c1[C@@H]2CCC[NH2+]C2)Br
c1c(cc(=O)[nH]c1[C@H]2CCC[NH2+]C2)Br
Cc1cc(c2c(c1)[C@@H](CCCN2)Nc3nnn(n3)C)C
C[NH+]1CCN(CC1)C2=[NH+]c3ccccc3Sc4n2ccn4
CC[C@@H](C)[C@@H](CO)NC(=O)OCc1ccccc1
C[C@@H](c1ccc(cc1)OC(F)(F)F)NC(=O)COC
c1cc2c(cc1Br)c(c([nH]2)N)C(=O)[O-]
Cc1cnc(cn1)Nc2c3cc(ccc3ncn2)O
CC(C)(C)OC(=O)N1CCOC2(C1)CCC(=O)CC2
c1c(cc(c(c1C(=O)NCC[NH2+]CCO)[O-])N(=O)=O)N(=O)=O
Cc1c(c2c(=O)n3c(c(c(n3)C)N(=O)=O)c(=O)n2n1)N(=O)=O
CC[N+](C)(C)CCOc1nc2c(n1C)c(=O)n(c(=O)n2C)C
CC[N+](C)(CC)CCOc1nc2c(n1C)c(=O)n(c(=O)n2C)C
c1cc(ccc1N(=O)=O)S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
c1cc(ccc1N(=O)=O)S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-]
c1c(cc(cc1N[C@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O)N(=O)=O)C(=O)[O-]
c1ccc(c(c1)N(=O)=O)S[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O
c1cc(ccc1N(=O)=O)S[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O
c1ccc(c(c1)N(=O)=O)OC[C@@H](C[NH+](CCO)CCO)O
c1ccc(c(c1)N(=O)=O)OC[C@H](C[NH+](CCO)CCO)O
CS(=O)(=O)c1ccc(c(c1)N(=O)=O)S(=O)(=O)CC(=O)[O-]
Cn1cc(c(n1)C(=O)N)NC(=O)CCn2ccc(n2)N(=O)=O
c1cc(ccc1N(=O)=O)S(=O)(=O)NCC(=O)NCC(=O)[O-]
CCOc1ccc(c(c1)N(=O)=O)N[C@@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O
CCOc1ccc(c(c1)N(=O)=O)N[C@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O
CCOc1ccc(c(c1)N(=O)=O)N[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O
CCOc1ccc(c(c1)N(=O)=O)N[C@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O
Cc1ccc(cc1N[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)N(=O)=O
Cc1ccc(cc1N[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)N(=O)=O
Cc1ccc(cc1N[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)N(=O)=O
Cc1ccc(cc1N[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)N(=O)=O
CCOc1ccc(c(c1)N(=O)=O)N[C@@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O
CCOc1ccc(c(c1)N(=O)=O)N[C@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O
CCOc1ccc(c(c1)N(=O)=O)N[C@@H]2[C@H]([C@@H]([C@@H](CO2)O)O)O
CCOc1ccc(c(c1)N(=O)=O)N[C@H]2[C@H]([C@@H]([C@@H](CO2)O)O)O
c1c(cc(cc1N[C@@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O)N(=O)=O)C(=O)[O-]
c1c(cc(cc1N[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O)N(=O)=O)C(=O)[O-]
c1c(cc(cc1N[C@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O)N(=O)=O)C(=O)[O-]
Cc1cc(ccc1N[C@@H]2[C@@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)N(=O)=O
Cc1cc(ccc1N[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N(=O)=O
Cc1cc(ccc1N[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N(=O)=O

CCOC(=O)c1c(nc(s1)N[C@@H]2CCCO2)C

CCOC(=O)c1c(nc(s1)N[C@H]2CCCO2)C

c1c(cc(c2c1c(ncn2)NCC(=O)[O-])Cl)Cl

c1cc2c(cc1Cl)ncnc2NCCC(=O)[O-]

C[C@@H](C(=O)[O-])Nc1c2ccc(cc2ncn1)Cl

C[C@H](C(=O)[O-])Nc1c2ccc(cc2ncn1)Cl

CCn1c(=O)c2ccc(cc2nc1SCC(=O)[O-])Cl

c1ccc2c(c1)C(=O)N(CO2)CCCCCC(=O)[O-]

Cn1c2c(c(cc(n2)C3CC3)C(=O)[O-])c(n1)C4CC4

Cc1nc2ccccc2c(=O)n1Nc3cccc(c3)C(=O)[O-]

Cn1c(n[nH]c1=S)CNc2ccc(cc2)OC

Cc1cc(cc(c1[C@@H]([C@H](C(=O)[O-])[NH3+])C(C)C)C)O

Cc1cc(c2c(c1)N(C(=NS2(=O)=O)SC)C)C

CN1c2cc(cc(c2S(=O)(=O)N=C1OC)Cl)Cl

COC(=O)C=C(Cc1cccc(c1)Br)O

c1ccc(cc1)CN2c3ccccc3S(=O)(=O)NC2=O

CC(=O)c1nn(/c(=N/C#N)/s1)c2cccc(c2)Cl

CC(C)(C)OC(=O)c1[nH]c(=O)n(n1)c2cccc(c2)Cl

c1cc(c(cc1Br)C(=O)N2CCCC2)N

Cc1cc(cc(c1S(=O)(=O)N)Cl)Br

Cc1c(ccc(c1Cl)Br)S(=O)(=O)N

Cc1cc(c(cc1S(=O)(=O)N)Cl)Br

Cc1cc(cc(c1S(=O)(=O)N)Br)Cl

c1c(cc(c(c1F)S(=O)[O-])Br)F

c1c(cc(c(c1F)NC(=S)N)Br)F

COC(C[NH2+]Cc1ccc(c(c1)Br)F)OC

c1cc(c(cc1F)C(=O)[O-])NC(=O)C(F)(F)F

CCOC(=O)[C@@](Cc1ccccc1)(C(F)(F)F)N

CCOC(=O)[C@](Cc1ccccc1)(C(F)(F)F)N

c1cc(c(cc1NC(=S)N[NH3+])C(F)(F)F)F

CCOC(=O)C=C(CCOCc1ccccc1)O

c1ccc(c(c1)OCCn2cc(cn2)N)Br

CCOC(=O)[C@@H](c1cccc(c1)Br)O

CCOC(=O)[C@H](c1cccc(c1)Br)O

CC(=O)Nc1cc(ccc1C(=O)OC)Br

c1cc(c(cc1C(F)(F)F)NC(=S)N[NH3+])F

CCCNC(=O)c1cc(ccc1N)Br

CC(C)NC(=O)c1cc(ccc1N)Br

Cc1cc(c(c(c1)Br)NC(=S)N[NH3+])C

CCc1ccc(c(c1)Br)NC(=S)N[NH3+]

c1c(cc(c(c1Cl)F)Cl)NC(=S)N[NH3+]

CCOC(=O)Cc1cccc(n1)C(=O)OC(C)(C)C

Cc1cc(c2c(c1)[C@H](CCCN2)Nc3nnn(n3)C)C

C[C@H](c1ccccc1I)C(=O)[O-]

C[C@@H](c1ccccc1I)C(=O)[O-]

Cc1cc(c(cc1C(=O)[O-])I)O

CCOC(=O)/C=C/CNC(=O)OCc1ccccc1

c1cc(c(cc1N(=O)=O)/C=C/C(=O)[O-])Br

CCOC(=O)c1c(n(cn1)C(C)C)Br

CCOC(=O)C(C)(C)[NH2+]Cc1ccc(cc1)OC

C[C@H]1CN([C@]12CC[NH2+]C2)C(=O)OCc3ccccc3

CC(C)(C)OC(=O)[C@@]12C[NH2+]C[C@@H]1CN(C2)c3ccccc3

Cc1cnc(cn1)NC(=O)c2c(ccc(n2)Cl)F

CC(C)(C)OCN1C[C@@H]([C@@H](C1)[NH3+])c2ccc(cc2)F

CC(C)(C)OCN1C[C@H]([C@H](C1)[NH3+])c2ccc(cc2)F

CC(C)(C)OCN1C[C@@H]([C@H](C1)[NH3+])c2ccc(cc2)F

CC(C)(C)OCN1C[C@H]([C@@H](C1)[NH3+])c2ccc(cc2)F

CCOc1cc(ccc1OC)/C=C/S(=O)(=O)C

CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)COC(=O)c3ccccc3)F)C

c1c(cc(=O)[nH]c1[C@@H]2CCC[NH2+]C2)Br

c1c(cc(=O)[nH]c1[C@H]2CCC[NH2+]C2)Br

Cc1cc(c2c(c1)[C@@H](CCCN2)Nc3nnn(n3)C)C

C[NH+]1CCN(CC1)C2=[NH+]c3ccccc3Sc4n2ccn4

CC[C@@H](C)[C@@H](CO)NC(=O)OCc1ccccc1

C[C@@H](c1ccc(cc1)OC(F)(F)F)NC(=O)COC

c1cc2c(cc1Br)c(c([nH]2)N)C(=O)[O-]

Cc1cnc(cn1)Nc2c3cc(ccc3ncn2)O

CC(C)(C)OC(=O)N1CCOC2(C1)CCC(=O)CC2

c1c(cc(c(c1C(=O)NCC[NH2+]CCO)[O-])N(=O)=O)N(=O)=O

Cc1c(c2c(=O)n3c(c(c(n3)C)N(=O)=O)c(=O)n2n1)N(=O)=O

CC[N+](C)(C)CCOc1nc2c(n1C)c(=O)n(c(=O)n2C)C

CC[N+](C)(CC)CCOc1nc2c(n1C)c(=O)n(c(=O)n2C)C

c1cc(ccc1N(=O)=O)S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]

c1cc(ccc1N(=O)=O)S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-]

c1c(cc(cc1N[C@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O)N(=O)=O)C(=O)[O-]

c1ccc(c(c1)N(=O)=O)S[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O

c1cc(ccc1N(=O)=O)S[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O

c1ccc(c(c1)N(=O)=O)OC[C@@H](C[NH+](CCO)CCO)O

c1ccc(c(c1)N(=O)=O)OC[C@H](C[NH+](CCO)CCO)O

CS(=O)(=O)c1ccc(c(c1)N(=O)=O)S(=O)(=O)CC(=O)[O-]

Cn1cc(c(n1)C(=O)N)NC(=O)CCn2ccc(n2)N(=O)=O

c1cc(ccc1N(=O)=O)S(=O)(=O)NCC(=O)NCC(=O)[O-]

CCOc1ccc(c(c1)N(=O)=O)N[C@@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O

CCOc1ccc(c(c1)N(=O)=O)N[C@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O

CCOc1ccc(c(c1)N(=O)=O)N[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O

CCOc1ccc(c(c1)N(=O)=O)N[C@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O

Cc1ccc(cc1N[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)N(=O)=O

Cc1ccc(cc1N[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)N(=O)=O

Cc1ccc(cc1N[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)N(=O)=O

Cc1ccc(cc1N[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)N(=O)=O

CCOc1ccc(c(c1)N(=O)=O)N[C@@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O

CCOc1ccc(c(c1)N(=O)=O)N[C@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O

CCOc1ccc(c(c1)N(=O)=O)N[C@@H]2[C@H]([C@@H]([C@@H](CO2)O)O)O

CCOc1ccc(c(c1)N(=O)=O)N[C@H]2[C@H]([C@@H]([C@@H](CO2)O)O)O

c1c(cc(cc1N[C@@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O)N(=O)=O)C(=O)[O-]

c1c(cc(cc1N[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O)N(=O)=O)C(=O)[O-]

c1c(cc(cc1N[C@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O)N(=O)=O)C(=O)[O-]

Cc1cc(ccc1N[C@@H]2[C@@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)N(=O)=O

Cc1cc(ccc1N[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N(=O)=O

Cc1cc(ccc1N[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N(=O)=O