smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CN(C)c1ccc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)c(Cl)c1
| 0 |
CN1CCCC1CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc12
| 0 |
O=C(NO)c1ccc(C(=O)NO)c(Br)c1
| 0 |
C=C=C[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
O=c1c2ccccc2c2c3c1cccc3c1cccc3c(=O)c4ccccc4c2c31
| 0 |
C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
| 0 |
O=C(CC1CCN(C(=O)c2ccccc2)C(Cc2c[nH]c3ccccc23)C1O)N1CCCC1
| 0 |
O=C1C=C2CCN(C(=O)c3ccccc3)CC2O1
| 0 |
O=C(O)CC1CCN(C(=O)c2ccccc2)C(Cc2c[nH]c3ccccc23)C1O
| 0 |
CCOC(=O)CN1CCC(C2(c3cc4ccccc4[nH]3)OCCO2)CC1
| 0 |
O=S1(=O)CC(c2ccccc2)=NN=C(c2ccccc2)C1
| 0 |
CCNC(C)(C)C(SSSC(c1ccc(Cl)cc1)C(C)(C)NCC)c1ccc(Cl)cc1
| 0 |
O=P1(CCc2ccc(Cl)cc2)CC(Br)C(Br)C1
| 0 |
C[PH]1(CCc2ccc(Cl)cc2)CC=CC1
| 0 |
CC1=C[PH](CCc2ccccc2)(CCc2ccccc2)C=C1C
| 0 |
Cc1sc2ncnc(N)c2c1C
| 0 |
NC(CN(O)N=O)C(=O)O
| 0 |
CCCCNC(C)(C)C(SSSC(c1cccs1)C(C)(C)NCCCC)c1cccs1
| 0 |
CC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O
| 0 |
N#CC(=Cc1ccccc1Cc1ccccn1)c1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
| 0 |
Cc1ccc(N2CC(O)CSC2=Nc2ccccc2)cc1
| 0 |
COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(C)=O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
| 0 |
Cn1[nH]c(=N)c2cn(C3OC(CO)C(O)C3O)c3ncnc1c23
| 1 |
COc1cc2c(cc1OC)C(CN)C2
| 0 |
COc1cc2c(cc1OC)C(C#N)C2
| 0 |
ClCC=CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
O=[N+]([O-])c1ccc([N+](=O)[O-])c(Cl)c1
| 0 |
O=S(=O)(F)c1cc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1Cl
| 0 |
O=S1(=O)OC2(CCCCC2)c2ccccc21
| 0 |
N=C1SCc2c1sc1ccccc21
| 0 |
C1C2CC3C1C1CN3C21
| 0 |
O=NC1C(Cl)C2CC1C1C(Br)C(Br)CC21
| 0 |
COc1ccc2c(c1)C(=O)CC=C(C(=O)O)N2
| 0 |
Cc1ccc2c(c1)C(=O)CC=C(C(=O)O)N2
| 0 |
COc1ccc(NC2=CC(C)(C(=O)O)OC2=O)cc1
| 0 |
CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O
| 0 |
Cc1noc2nccnc12
| 0 |
COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.O=C(O)CS(=O)(=O)O
| 0 |
COc1cc(C=Nc2cc(Cl)c(N=O)c(Cl)c2)ccc1N(CCCCl)CCCCl
| 1 |
Cc1ccc(S(=O)(=O)NC(CSSCC(NS(=O)(=O)c2ccc(C)cc2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
| 0 |
COc1c2c(cc3c1OCO3)C13C=CC(OC)CC1N(C2)CC3O
| 0 |
CCN(CC)CCNC(=O)c1ccc(C)c(OCc2ccccc2)c1[N+](=O)[O-]
| 0 |
c1ccc2c(c1)C1CCC2c2ccccc21
| 0 |
COc1ccc(N=CC=Cc2ccccc2)cc1
| 0 |
C(=Nc1ccccc1)c1ccc(C=Nc2ccccc2)cc1
| 0 |
N#CC(C=Cc1ccccc1)Nc1ccccc1
| 0 |
N#CC(C=Cc1ccccc1)Nc1ccccc1N
| 0 |
C(=Cc1ccccc1)C=Nc1ccccc1
| 0 |
COC(=O)C=Cc1ccc(Cl)cc1
| 0 |
Oc1nc(CCc2ccccc2)nc2ccccc12
| 0 |
CC1=Nc2ccccc2NC(C)(C)C1
| 0 |
Clc1ccccc1C(=Nc1ccccc1)C(=Nc1ccccc1)c1ccccc1Cl
| 0 |
Nc1ccc([N+](=O)[O-])cc1N=CC=Cc1ccccc1
| 0 |
N#CC1CC(c2ccccc2)Nc2cc(Cl)ccc2N1
| 0 |
CC(C=Cc1ccccc1)=Nc1ccccc1
| 0 |
C(=Cc1ccccc1)C=Nc1ccc(CCc2ccc(N=CC=Cc3ccccc3)cc2)cc1
| 0 |
S=C1NC(c2ccccc2)Nc2ccccc21
| 0 |
S=C1NC(C=Cc2ccccc2)Nc2ccccc21
| 0 |
N#CC1CC(c2cccs2)Nc2ccccc2N1
| 0 |
N#CC(C=Cc1ccccc1)Nc1ccccc1CO
| 0 |
c1ccc(CCC2=Nc3ccccc3CO2)cc1
| 0 |
C=C1C(=O)OC2C=C(C)C3OC3C=C(C(=O)OC)C(O)C(OC(=O)C3(C)OC3C)C12
| 0 |
COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1
| 0 |
COc1ccc2c(c1)c1c(C)c3c[n+](C)ccc3c(C)c1n2C
| 0 |
COC(=O)c1cc(=O)nc2n1C1OC(CO)C(O)C1O2
| 0 |
CN1C(=O)NC2ON=C(c3ccccc3)C2C1=O
| 0 |
NC(=O)NC1C(c2ccccc2)=NOC1C(N)=O
| 0 |
CNC(=O)NC1ON=C(c2ccccc2)C1C(=O)NC
| 0 |
C=C1C(=O)OC2C=C(C)CC3C=C(CCC=C(C)CCC12)C(=O)O3
| 0 |
NC1=C(c2ccccc2)C(=O)c2ccccc21
| 0 |
Oc1c[n+](C23CCC(c4ccccc42)c2ccccc23)no1
| 0 |
COC(=O)C12C3=C(C(=NO)C=CC3=NO)C(c3ccccc31)c1ccccc12
| 0 |
COC(=O)C1C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=CC(C)C(O)C(C)C1O
| 0 |
O=C1CCC23C=CC(=O)NCCCCNCCCNC(=O)C=Cc4ccc(c2c4)OC3C1
| 0 |
CN1CCC2(CC1)SSC1(CCN(C)CC1)S2
| 0 |
CCCCCCCNC(C)(C)C(SSSC(c1ccc(Cl)cc1)C(C)(C)NCCCCCCC)c1ccc(Cl)cc1
| 0 |
C[Si](C)(C)N1N=NC2C(=O)N(c3ccccc3)C(=O)C21
| 0 |
COc1cc(Nc2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O.CS(=O)(=O)O
| 0 |
COc1ccc(CCN2COc3ccc4ccc(=O)oc4c3C2)cc1OC
| 0 |
Clc1ccc(CN2COc3c(ccc4cccnc34)C2)cc1Cl
| 0 |
Oc1nc2nc(O)nc3nc(O)nc(n1)-n-2-3
| 0 |
CCCCCCC.CN1C(=O)CN=C(c2ccc[nH]2)c2cc(Cl)ccc21
| 1 |
N#Cc1cccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1
| 0 |
CC(C(=O)O)S(=O)(=O)O.CCc1c2cc(OC)c(OC)cc2cc2c3cc(OC)c(OC)cc3cc[n+]12
| 0 |
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)c1ccccc1
| 0 |
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O
| 0 |
c1ccc(C2=C(c3ccccc3)C23SCCS3)cc1
| 0 |
NCC1OC(OC2C(N)CC(N)C(O)C2O)C(NC(=O)c2ccccc2)C(O)C1O
| 0 |
COc1cc(NC(=O)CC(C)=O)cc2c(C)cc(=O)n(C)c12
| 0 |
Cc1cc(=O)n(C=CC(=O)O)c2ccccc12
| 0 |
CCOC(=O)C=Cn1c(=O)cc(C)c2ccccc21
| 0 |
CC(=O)OCc1cc(=O)n(C)c2c3c4c(cc12)c(C)cc(=O)n4CO3
| 0 |
CN(C)N=Nc1ccc(S(N)(=O)=O)cc1
| 0 |
COc1ccc(C(CC(=O)c2ccc3c(c2)OCO3)C(=O)O)cc1OC
| 0 |
O=c1ccn2c(n1)OC1C(O)C(CO)OC12
| 0 |
CC(C)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
| 0 |
COS(=O)(=O)OC1(SC)C=C(c2ccccc2)SS1
| 0 |
CCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=O
| 0 |
O=S(OCC1COS(=O)O1)OCC1COS(=O)O1
| 0 |
CCOC(=O)C(C=Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCC
| 0 |
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