smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=C(O)N1CCc2c(sc3ccccc23)C1
| 0 |
Oc1cccc(C(O)CNC2CCCCC2)c1
| 0 |
CC(=O)OC1C[N+]2(CCc3ccccc3)CCC1CC2
| 0 |
NC(CC1=CS(=O)(=O)c2ccc(Cl)cc21)C(=O)O
| 0 |
N=C1NN(c2ccc(Br)cc2)C2C=CC=CN12
| 0 |
FC(F)(F)c1cccc(N2NC(=S)N3C=CC=CC32)c1
| 0 |
Clc1ccc(-c2cc(N3CCN(c4cc(-c5ccc(Cl)cc5)[s+]s4)CC3)s[s+]2)cc1.[O-][Cl+3]([O-])([O-])O
| 1 |
O=C(O)CSc1cc(-c2ccc(Cl)cc2)[s+]s1
| 0 |
CCCCn1c(=N)[nH][nH]c1=S
| 0 |
CNC(=O)N(C1CCCCC1)C1CCCCC1
| 0 |
CNC(=O)OCCOc1ccccc1
| 0 |
Cc1ccc(NC2=NCCS2)c(C)c1
| 0 |
CCOC(=O)c1c(N)[nH]c(SSc2[nH]c(N)c(C(=O)OCC)c2C(=O)OCC)c1C(=O)OCC
| 0 |
CCOC(=O)c1c(NC(=O)C(F)(F)F)[nH]c(SSc2[nH]c(NC(=O)C(F)(F)F)c(C(=O)OCC)c2C(=O)OCC)c1C(=O)OCC
| 0 |
CNC1=N[N+]2=CCSCC2(C)S1
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CC(C)(C)N(Cc6ccccc6)CC5(C)C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC5OC(COC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COc1cccc(CN2CC(C)N(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N4)O6)C(C)C2)c1
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)C5OC(COC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
NC(=O)NN=C1CSSC1
| 1 |
NC(=S)NN=C1CSSC1
| 0 |
O=C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccccc1
| 0 |
COc1ccc(C(CC(=O)c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1OC
| 0 |
COc1ccc(C(=O)CC(c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1OC
| 0 |
O=c1oc2ccccc2c(O)c1C(CC(=NO)c1ccccc1)c1ccccc1
| 0 |
COc1ccc(C(=O)CC(c2ccc(OC)c(OC)c2)c2c(O)c3ccccc3oc2=O)cc1OC
| 0 |
COc1ccc(OC)c(-c2csc(=O)s2)c1
| 0 |
COc1ccc2c(c1)CSC(c1ccccc1)C2=O
| 0 |
O=c1scc(-c2ccc(C(F)(F)F)cc2)s1
| 0 |
O=c1scc(-c2ccc([N+](=O)[O-])cc2)s1
| 0 |
CCOC(=O)CNC(=O)N(CC)C12CC3CC(CC(C3)C1)C2
| 0 |
CCOC(=O)C(C)NC(=O)N(C)C12CC3CC(CC(C3)C1)C2
| 0 |
CCN(C(=O)c1ccc([N+](=O)[O-])cc1)C(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
| 0 |
COc1ccc(NC(S)=C(C(=O)c2ccc(C)cc2)[n+]2ccccc2)cc1
| 0 |
COc1ccc(-c2sc(N=Cc3ccc(N(C)CCC#N)cc3)c(C#N)c2C)cc1OC
| 1 |
Cc1ccc(C(=O)C(=C(S)Nc2cccc(C)c2)[n+]2ccccc2)cc1
| 0 |
CCN(C(=O)c1ccccc1C)C(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
| 0 |
COc1ccc(-c2sc(N=Cc3cc(OC)c(OC)c(OC)c3)c(C#N)c2C)cc1OC
| 0 |
Clc1ccccc1C=NCC1CCC(CN=Cc2ccccc2Cl)CC1
| 0 |
S=C(NCCc1ccccc1)N1CCC(CCCC2CCN(C(=S)NCCc3ccccc3)CC2)CC1
| 0 |
Cc1c(-c2ccccc2)sc(N)c1C#N
| 0 |
O=C1CC(c2ccccc2)NN1c1ccccc1
| 0 |
COc1ccc(-c2sc(N)c(C#N)c2C)cc1OC
| 0 |
COc1ccc(-c2sc(N=Cc3cc(Br)cc(Br)c3O)c(C#N)c2C)cc1OC
| 0 |
COc1cccc(C=NN=Cc2cccc(OC)c2O)c1O
| 0 |
Cc1c(-c2ccccc2)sc(N=Cc2cc(Br)cc(Br)c2O)c1C#N
| 0 |
COc1cc(C=NN=CC=Cc2ccccc2)cc(OC)c1OC
| 0 |
CCC(C(=O)NNC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1
| 0 |
COc1ccc(OC)c(C(Nc2ccc3cn[nH]c3c2)P(=O)(c2ccccc2)c2ccccc2)c1
| 0 |
C(#CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
O=C1c2ccccc2C2NCCCN12
| 0 |
COc1cccc2c1OC1(N3CCOCC3)CCCCC1C2C[N+](=O)[O-]
| 0 |
O=C(C=Cc1cccc2ccccc12)c1ccccc1[N+](=O)[O-]
| 0 |
COc1ccc(-c2sc(N=Cc3ccc(-c4ccccc4)cc3)c(C#N)c2C)cc1OC
| 0 |
S=C1SCN(C(c2ccccc2)c2ccccc2)CN1C(c1ccccc1)c1ccccc1
| 0 |
O=C(c1ccccc1[N+](=O)[O-])C(Br)C(Br)c1ccc(Cl)c(Cl)c1
| 0 |
S=c1[nH]c2ccccc2o1
| 0 |
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
| 0 |
COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(O)c(OC)cc4c2C(C3)N(C)CC4)cc1OC
| 0 |
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O
| 0 |
CN1c2ccc(Cl)cc2C2(C(=O)NN)C(C(=O)NN)N(C3CCCCC3)C(=O)C12N
| 0 |
N#Cc1cccc(N(C(=O)c2ccccc2)c2ccccc2)n1
| 0 |
CCC1OC(=O)C(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C)C(O)C(C)(O)CC(C)C(=O)C(C)C(O)C1C
| 0 |
CC(=O)CSc1sc(C(C)=O)c(N)c1C#N
| 0 |
Nc1ccccc1SC(CC(=O)c1ccccc1)c1ccc2c(c1)OCO2
| 0 |
S=C1SCN(C2CCCCCCCCCCC2)CN1C1CCCCCCCCCCC1
| 0 |
NS(=O)(=O)c1ccc(N=Cc2ccccc2O)cc1
| 0 |
COc1ccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(C(C)C)cc2)cc1
| 0 |
S=C1NCCO1
| 0 |
COc1cccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(C(C)C)cc2)c1
| 0 |
COc1ccc(C(C)=NN=Cc2cc(OC)c(OC)c(OC)c2)cc1
| 0 |
CC(=O)NS(=O)(=O)c1ccc(N=Cc2ccc3c(c2)OCO3)cc1
| 0 |
Cc1cccc(C)c1NC(=S)NNC(=O)NNC(=S)Nc1c(C)cccc1C
| 0 |
N#CC1=C(N)CCC(C#N)(c2ccccc2)C1
| 0 |
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc([N+](=O)[O-])cc3c(=O)o2)cc1
| 0 |
CC(c1ccccc1)N1C(=O)CSC1=S
| 0 |
COc1ccc(-c2cc(C(=O)O)c3cc4ccccc4cc3n2)cc1Br
| 0 |
CN(C)c1ccc(C=Nc2ccc(S(N)(=O)=O)cc2)cc1
| 0 |
CC(=O)NS(=O)(=O)c1ccc(N=Cc2cc(Cl)cc(Cl)c2O)cc1
| 0 |
Oc1nc(S)nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1
| 0 |
O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Cl)cc1
| 0 |
O=c1c2ccccc2[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
| 0 |
COc1cccc(NC(S)=C(C(=O)c2ccc(C)cc2)[n+]2ccccc2)c1
| 0 |
COc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)c(O)c1
| 0 |
S=C(NN=Cc1cccc2ccccc12)Nc1c(Cl)cccc1Cl
| 0 |
S=c1[nH]nc(Nc2ccc(Cl)cc2)s1
| 0 |
CC(C)c1cc[n+](C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(S)Nc2cccc(Cl)c2)cc1
| 0 |
Cc1ccc(C(=O)C(=C(S)Nc2ccccc2)[n+]2ccccc2)cc1
| 0 |
COc1ccc(OC)c(NC(=S)NN=Cc2cccc3ccccc23)c1
| 0 |
NS(=O)(=O)c1ccc(N=Cc2cc(Cl)cc(Cl)c2O)cc1
| 0 |
COc1cccc(N2C(=O)CC(Sc3ccccc3N)C2=O)c1
| 0 |
Cc1ccc(C(=O)C(=C(S)Nc2cccc(C(F)(F)F)c2)[n+]2ccccc2)cc1
| 0 |
Cc1ccc(C(=O)C(=C(S)Nc2cccc(Cl)c2)[n+]2ccccc2)cc1
| 0 |
O=c1oc(-c2ccccc2NS(=O)(=O)c2ccccc2)nc2cc(Cl)ccc12
| 0 |
Cc1ccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(C(C)C)cc2)c(C)c1
| 0 |
Cc1ccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c(C)c1
| 0 |
O=S(=O)(F)c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1Cl
| 0 |
O=C(O)c1ccc(SSc2ccc(C(=O)O)cc2)cc1
| 1 |
Cc1nc(N)nc(N)c1CCCc1ccccc1
| 0 |
Clc1ccccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
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