Datasets:
liyuesen
/
zinc_smile

Dataset card Data Studio Files
xet
Community
smiles
stringlengths
5
260
CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)c1ccco1
Cc1cc(n(n1)C(C)(C)C)NC(=O)NC
c1cnc(cn1)c2nc(on2)C3CCC3
c1cnccc1C(=O)Nc2nncs2
c1ccc2c(c1)CC(C2)C(=O)N3CCOCC3
c1cc2c(cc1C(=O)N3CCOCC3)CCO2
CN(C)C(=O)c1ccc2c(c1)scn2
Cc1cc(no1)NC(=O)c2ccc3c(c2)non3
Cc1nc2ccc(cc2o1)NC(=O)NC
CC(C)CNC(=S)NCc1ccco1
Cn1ccc(n1)C(=O)Nc2ccccc2
Cn1ccc(n1)C(=O)Nc2ccc(cc2)OC
Cc1ccccc1OC[C@@H](Cn2ccnc2C)O
Cc1ccccc1OC[C@H](Cn2ccnc2C)O
Cc1c(sc(n1)NC(=O)C)C(=O)OC
c1ccc(c(c1)C[NH+]2CCC[C@H](C2)C(=O)N)F
c1ccc(c(c1)C[NH+]2CCC[C@@H](C2)C(=O)N)F
Cc1cc(nc(n1)NC(=O)c2cccnc2)C
CS(=O)(=O)C[C@H]1CC1(Cl)Cl
CS(=O)(=O)C[C@@H]1CC1(Cl)Cl
CCS(=O)(=O)C[C@H]1CC1(Cl)Cl
CCS(=O)(=O)C[C@@H]1CC1(Cl)Cl
CC(C)NC(=O)Cn1ccc2ccccc2c1=O
c1ccnc(c1)NC(=O)c2cccc(n2)C(=O)[O-]
c1ccc2c(c1)[C@H](CC(=O)N2)C(=O)N3CCCC3
c1ccc2c(c1)[C@@H](CC(=O)N2)C(=O)N3CCCC3
C1CCC(C1)N2C[C@H](CC2=O)C(=O)NC3CC3
C1CCC(C1)N2C[C@@H](CC2=O)C(=O)NC3CC3
Cc1ccc(cc1)CN2[C@H](CCC2=O)C(=O)NC
Cc1ccc(cc1)CN2[C@@H](CCC2=O)C(=O)NC
c1ccc2c(c1)C(=O)N(C2=O)CC3CC3
CC(C)NS(=O)(=O)NC1CCCCC1
c1ccc(c(c1)C(=O)N)NC(=O)c2ccccn2
COc1cccc(c1)OCCn2cncn2
C[C@H]1c2ccccc2CCN1C(=O)C[NH2+]C
C[C@@H]1c2ccccc2CCN1C(=O)C[NH2+]C
CC(C)[C@@H](C(=O)NCCc1ccccc1)[NH3+]
CC(C)[C@H](C(=O)NCCc1ccccc1)[NH3+]
CC(C)(C)NC(=O)NCCc1ccccn1
CCNC(=O)c1c(c([nH]c1C)C(=O)OCC)C
Cc1c(cco1)C(=O)NC2=[NH+]CCS2
c1ccc(c(c1)NC(=O)CNC(=O)C2CC2)F
CC(C)C(=O)NCC(=O)Nc1ccc(cc1)F
CCC(=O)NCC(=O)Nc1cccc(c1)F
COc1ccc(cc1)NC(=O)[C@H]2CCCNC2=O
COc1ccc(cc1)NC(=O)[C@@H]2CCCNC2=O
Cc1c(sc(n1)NC(=O)C[NH2+]CC2CC2)C
CC(=O)N(Cc1ccco1)C[C@H]2CCCO2
CC(=O)N(Cc1ccco1)C[C@@H]2CCCO2
COc1cccc(c1OC)/C=C(\C#N)/C(=O)OC
CC1(CCOCC1)NC(=O)c2ccccc2
c1cc(sc1)C(=O)NCC(=O)N2CCCC2
CC(C)CNC(=O)COc1cccc(c1)OC
C[C@H](C(=O)[O-])NC(=O)c1cc2ccccc2o1
Cc1ccc(cc1)c2cc(on2)C(=O)N
CCS(=O)(=O)CCNc1ccccc1
c1ccnc(c1)NS(=O)(=O)c2cccs2
Cc1cc(c(c(c1)C)NC(=O)[C@H]2CCC(=O)N2)C
Cc1cc(c(c(c1)C)NC(=O)[C@@H]2CCC(=O)N2)C
CC[C@@H](CO)NC(=O)c1cccc(c1)Cl
CC[C@H](CO)NC(=O)c1cccc(c1)Cl
c1cnc(nc1)NC(=O)c2ccc(cc2)F
Cn1ccc(n1)C(=O)Nc2cccnc2
Cc1cccc(c1)c2nc(no2)CC(=O)[O-]
Cc1csc(n1)NC(=O)C[NH2+]CC(C)C
Cc1csc(n1)NC(=O)C[NH2+]C2CC2
Cc1c(sc(n1)NC(=O)C[NH2+]C2CC2)C
CC(C)(C)[NH2+]CC(=O)Nc1nccs1
Cc1c(nc(nc1N2CCC[NH2+]CC2)C)C
CCOc1ccc(cc1Cl)C[NH+]=C(N)N
CCOc1ccc(cc1Cl)C[NH+]=C(N)N
Cn1c2ccccc2nc1NC(=O)C(F)F
CCOC(=O)CCCn1c2ccccc2oc1=O
c1cc(ncc1Cl)NC(=O)C(F)F
c1ccc2c(c1)cc(o2)C(=O)Nn3cnnc3
Cc1ccc(c(c1)NS(=O)(=O)C)O
Cc1ccc(c(c1)O)NS(=O)(=O)C
c1ccc(c(c1)NC(=O)c2csnn2)O
Cc1ccccc1N2CCN(CC2)C(=O)N
Cc1ccc(cc1)CNC(=O)N2CC[NH+](CC2)C
Cc1cccc(c1)NC(=O)N2CC[NH+](CC2)C
CC[C@@H](C)NC(=O)c1c(nc(s1)N)C
CC[C@H](C)NC(=O)c1c(nc(s1)N)C
c1cscc1C[NH2+][C@H](CCC(=O)[O-])C(=O)[O-]
c1cc2c(c(c1)Cl)c(c[nH]2)CC(=O)N
C[C@H]1C[NH+](CCN1C(=O)C)Cc2ccccc2
C[C@@H]1C[NH+](CCN1C(=O)C)Cc2ccccc2
c1ccc2c(c1)nc(o2)C[NH+]3CCOCC3
CC(C)(C)C(=O)CNC(=O)c1ccco1
c1ccnc(c1)NC(=O)c2cnccn2
Cc1cnc(cn1)C(=O)Nc2nnc(s2)C
c1cc(cc(c1)O)NC(=O)c2cnccn2
c1cc(ccc1NC(=O)c2cnccn2)O
CC(C)(C)C(=O)CNC(=O)c1cccnc1
c1cc(ncc1C(=O)NC[C@H]2CCCO2)Cl
c1cc(ncc1C(=O)NC[C@@H]2CCCO2)Cl
CC(=O)c1cc2c(cc1NC(=O)C3CC3)OCO2
C1CCN(CC1)C(=O)CSC2=NCCS2
c1cc2c(cc1CCNC(=O)C3CC3)OCO2
CC(C)C(=O)NCCc1ccc2c(c1)OCO2