smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cc(O)c2c(=O)c3ccccc3n(C)c2c1 | CI | 0 |
COc1cc2c(c(O)c1OC)c(=O)c1ccccc1n2C | CI | 0 |
CCCNc1c(Cl)cc(Cl)c2[nH]c3ccccc3c(=O)c12 | CI | 0 |
O=C(O)CSC(=S)N1CCCC1 | CI | 0 |
N#CC(C#N)=CN1CCCC1 | CI | 0 |
C=C=C(C)C(C(C)C)N1CCCC1 | CI | 0 |
CC(C)SSC(=O)N1CCCC1C(=O)O | CI | 0 |
Cl.OCC1NC(CO)C(O)C1O | CI | 0 |
NCCCCC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)CN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(N)=O | CI | 0 |
CCCCCCCCCCCCCC(=O)NCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(N)=O | CI | 0 |
CCOC(=O)CC(C)(O)C1CCCN1 | CI | 0 |
COC(=O)C1CCCN1 | CI | 0 |
OCC1NC(CO)C(O)C1O | CI | 0 |
CC(C)O.OCC1NC(CO)C(O)C1O | CI | 0 |
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)O | CI | 0 |
CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)O | CI | 0 |
CCCCOP(=O)(OCCCC)N1CCCC1C(=O)O | CI | 0 |
CCCCCCCCCCCCCC1CCC(CC)N1 | CI | 0 |
C=CCCCCCCCCCCCC1CCC(CC)N1 | CI | 0 |
CCSC1(SCC)CCN(C=NC(C)(C)C)C1 | CI | 0 |
COC(=O)C(C)N(C)C(=O)C(CC(N)=O)N(C)C(=O)C1CCCN1C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C | CI | 0 |
Cl.OCC(O)C1NCC(O)C1O | CI | 0 |
CC(=O)OC1CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1C(O)CC(=O)O | CI | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(O)C1C(O)CC(=O)OC(C)(C)C | CI | 0 |
NC1C(CO)CNC1CO | CI | 0 |
CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)O | CI | 0 |
CC(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)C | CI | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)O | CI | 0 |
CC(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)O)C(C)C | CI | 0 |
CNC(=O)CNC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C | CI | 0 |
CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)O)C(C)C | CI | 0 |
CNC(=O)CNC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(C)=O)C(C)C)C(C)C | CI | 0 |
CC(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)O | CI | 0 |
CC(NC(=O)C(N)CC(=O)O)NC(=O)N1CCCC1 | CI | 0 |
CCOC(=O)C(SC#N)=C(N)N1CCCC1 | CI | 0 |
NC(=O)C1CCCN1C(=O)N(CCCl)N=O | CI | 0 |
CNC(=O)C(C#N)=C(N)N1CCCC1 | CI | 0 |
CNC(=S)C(C#N)=C(N)N1CCCC1 | CI | 0 |
CCOC(=O)C(C(=S)NC)=C(N)N1CCCC1 | CI | 0 |
CCOP(=O)(OCC)C1CC(O)CN1OC(=O)C(C)(C)C | CI | 0 |
CCOC(=O)CSC1NC(C(=O)OC)CC1OC | CI | 0 |
CNC(=O)CNC(=O)N(CC1CCCN1C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C | CI | 0 |
COC(=O)C1CCCN1C(=O)OC(C)(C)C | CI | 0 |
COC(=O)C1(CCCCl)CCCN1C(=O)OC(C)(C)C | CI | 0 |
CCOC(=O)c1c(N)sc(C)c1C | CI | 0 |
N#Cc1ccsc1C#N | CI | 0 |
N#Cc1cscc1C#N | CI | 0 |
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1 | CI | 0 |
ON=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1 | CI | 0 |
OC(CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1 | CI | 0 |
N=C(CSS(=O)(=O)O)NCc1cccs1 | CI | 0 |
CC(=O)CSc1sc(C(C)=O)c(N)c1C#N | CI | 0 |
N#Cc1c(N)sc(N)c1C#N | CI | 0 |
CC(C)NCC(O)COC(=O)c1cccs1.Cl | CI | 0 |
O=[PH](O)c1cccs1 | CI | 0 |
O=[PH](O)c1ccsc1 | CI | 0 |
Cc1ccc(CCC(=O)C(=O)O)s1 | CI | 0 |
O=C(O)c1csc(C(=O)O)c1 | CM | 1 |
CC(=O)CC(=O)C=Cc1cccs1 | CI | 0 |
CCOC(=O)C(=Cc1cccs1)P(=O)(OCC)OCC | CI | 0 |
CCOC(=O)C(c1ccsc1)P(=O)(OCC)OCC | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccsc1 | CI | 0 |
SCc1ccc(CS)s1 | CI | 0 |
CCCCCCCCC(O)c1ccc(C=CC(O)CCCC(=O)O)s1.[LiH] | CI | 0 |
O=C(CP(=O)(O)O)c1cccs1 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cccs1 | CI | 0 |
N#CC(C#N)=Cc1cccs1 | CI | 0 |
CC(C)(CO)NC(=O)c1cccs1 | CI | 0 |
O=C(O)c1cscc1C(=O)O | CI | 0 |
COC(N)=C(C#N)N=Cc1cccs1 | CI | 0 |
COC(N)=C(C#N)N=Cc1ccsc1 | CI | 0 |
CCC(=NO)c1ccc(Br)s1 | CI | 0 |
CCON=C(CC)c1ccc(Br)s1 | CI | 0 |
COC(=O)C=CC(C#N)(C#N)N=Cc1ccsc1 | CI | 0 |
O=[N+]([O-])c1ccc(N(CCCl)CCCl)s1 | CI | 0 |
CCOP(=O)(OCC)C(=Cc1cccs1)CC(C)=O | CI | 0 |
NP(=O)(OCc1ccc([N+](=O)[O-])s1)N(CCBr)CCBr | CI | 0 |
COC(=O)C=CC(C#N)(C#N)N=Cc1cccs1 | CI | 0 |
COC(=O)C=CC(C#N)(C#N)N=Cc1sccc1C | CM | 1 |
COC(=O)C=CC(C#N)(C#N)N=Cc1ccc(Br)s1 | CI | 0 |
NC(=O)NC(=O)c1cccs1 | CI | 0 |
COC(=O)C=CC(C#N)(C#N)N=Cc1ccc(C)s1 | CI | 0 |
COC(=O)C=CC(C#N)(C#N)N=Cc1cc(Br)cs1 | CI | 0 |
O=C(CC(=NO)C(F)(F)F)c1cccs1 | CI | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2)cc1 | CI | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2O)cc1 | CI | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cccc(O)c2)cc1 | CI | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc(O)cc2)cc1 | CI | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cccc([N+](=O)[O-])c2)cc1 | CI | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc(Cl)cc2)cc1 | CI | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)cc1 | CI | 0 |
Cc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)cc1 | CI | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)ccc1O | CI | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)cc1OC | CI | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)cc(Br)c1O | CI | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cc(Br)ccc2O)cc1 | CI | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cc(Br)cc(Br)c2O)cc1 | CI | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2Cl)cc1 | CI | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2)cc1 | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.