smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
COC(=O)C(CSCc1ccccc1)NC(=O)CNC(=O)c1ccccc1
| 0 |
NCCSSCC(N)C(=O)O
| 0 |
COC(=O)C(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CNC(=O)c1ccccc1
| 0 |
NC(CSS(=O)(=O)CC(N)C(=O)O)C(=O)O
| 0 |
CNCCSSCCN
| 0 |
COC(=O)C(N)CSCc1ccccc1
| 0 |
NC(CSC=CC(=O)O)C(=O)O
| 0 |
O=C(O)C=CSCCCC(=O)O
| 0 |
O=C(O)C=CSCCC(=O)O
| 0 |
COC(=O)CCSC=CC(=O)O
| 0 |
CCOC(=O)C=CSCCCC(=O)O
| 0 |
Cc1ccc(SC=CC(=O)Nc2ccccc2)cc1
| 0 |
CNC(=O)ON=Cc1cccc(C=NOC(=O)NC)c1
| 0 |
COc1cc(C(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc(OC)c1OC
| 0 |
C[N+]12CCCc3cc(CO)cc(c31)CCC2
| 1 |
OC(CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1
| 0 |
O=C1C(=C(C(F)(F)Cl)C(F)(F)Cl)C2CCC1C2
| 0 |
O=C(NCCCl)Nc1ccccn1
| 0 |
CC1(C)C(N2CCOCC2)CS1(=O)=O
| 0 |
Cc1cccc(NC(=O)NCCOC(=O)OCCNC(=O)Nc2cccc(C)c2C)c1C
| 0 |
OC(C(c1ccccc1)c1ccccn1)(C(F)(F)F)C(F)(F)F
| 0 |
COc1ccc(C(O)C(C)C(O)(C(F)(F)F)C(F)(F)F)cc1
| 0 |
NC(=O)NN=C1CCN2CCCc3cccc1c32
| 0 |
NC(=S)NN=Cc1cc2c3c(c1)CCCN3CCC2
| 0 |
O=C(OCCNC(=O)N1CCOCC1)OCCNC(=O)N1CCOCC1
| 0 |
COc1cc2c3c(c1)C(O)CC[N+]3(C)CCC2
| 0 |
COc1cc2c3c(c1)C(=NN)CCN3CCC2
| 0 |
NN=C1CCN2CCCc3cccc1c32
| 0 |
N#CC(C#N)=C1CCN2CCCc3cccc1c32
| 0 |
O=S1(=O)C2CCCCC2(N2CCOCC2)C1c1ccccc1
| 0 |
CCCCCCCCCCCCC(=O)N1CCOCC1
| 0 |
C=CCCCCCCCCC(=O)NC(C)C(C)(C)C
| 0 |
C=CCCCCCCCCC(=O)NC(C)COC
| 0 |
C=CCCCCCCCCC(=O)NCc1ccncc1
| 0 |
C=CCCCCCCCCC(=O)NCC1CC1
| 0 |
C=CCCCCCCCCC(=O)NCCN1CCOCC1
| 0 |
C=CCCCCCCCCC(=O)NCc1nc2ccccc2[nH]1
| 0 |
CC(C(=O)c1cc(O)c(O)cc1C(O)(C(F)(F)F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
| 1 |
N#CC(C#N)=CN1CCCCCC1
| 0 |
CC(C)C1=CC2=CCC3C(C)(CN)CCCC3(C)C2CC1CCN
| 0 |
COc1ccc(C2CCc3cc4c(cc3C2=NOC(C)=O)OCO4)cc1OC
| 0 |
O=C1C2N=NNC2C(=O)N1c1ccccc1
| 0 |
CCCCCCCC(=O)OC1C2C(CC1(C)C)C(=O)C13OC1C(=O)C1(CO1)C23C
| 0 |
O=Cc1ccc(C=C2C=Cc3ccccc32)cc1
| 0 |
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
| 0 |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1
| 0 |
COc1ccc(C(C(N)=O)N2CCOCC2)cc1
| 0 |
COc1ccc(C(C(N)=O)N2CCCC2)cc1
| 0 |
O=Nc1cc(S(=O)(=O)O)c2ccccc2c1O
| 0 |
CC1CCC2CC(=O)NC(=O)CC12
| 0 |
NC(=O)C(c1ccccc1)N1CCCC1
| 0 |
CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1
| 0 |
COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C(=O)C=CC(=O)C12
| 0 |
NC(C(=O)O)C1CC(Cl)=NO1
| 0 |
Cn1c2c(c(=O)n(C)c1=O)C(C(=O)O)CC(=O)N2
| 0 |
COC(=O)c1cc(O)nc2c1c(=O)n(C)c(=O)n2C
| 0 |
CCCC1=Nn2c(n[nH]c2=S)NN1
| 0 |
Oc1ccc2ccccc2c1C1=NN2C(=S)NNC2=NN1
| 0 |
CCOc1cc(C2=NN3C(=S)NNC3=NN2)ccc1O
| 1 |
COc1ccc(C2=NN3C(=S)NNC3=NN2)cc1OC
| 0 |
Cc1ccc(C2=Nn3c(n[nH]c3=S)NN2)cc1
| 0 |
COc1cc(OC)cc(C2=Nn3c(n[nH]c3=S)NN2)c1
| 0 |
S=c1[nH]nc2n1N=C(c1ccccc1)NN2
| 0 |
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
| 0 |
O=[N+]([O-])c1ccc(C2Nc3cc(Cl)c(Cl)cc3S(=O)(=O)N2O)cc1
| 0 |
COC(=O)CC1(C(=O)OC)Nc2cc(Cl)c(Cl)cc2S(=O)(=O)N1O
| 0 |
Cc1c2ccccc2c(CSCC(N)C(=O)O)c2ccccc12
| 0 |
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O
| 1 |
CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1.O=S(=O)(O)O
| 0 |
Cc1c(N=O)c(=O)n(-c2ccccc2)n1C
| 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NNC(=O)c1ccccc1)CC3OC1CC(N)C(O)C(C)O1
| 0 |
c1ccc(-c2nn3c(-c4ccccc4)nnc3o2)cc1
| 0 |
Cc1cc(C)nc(NC(=O)Nc2ccccc2)c1
| 0 |
CCOC(=O)c1c(NC(=O)CCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)sc(C)c1C
| 0 |
CCOC(=O)C1=C(O)c2c(sc(C)c2C)N(S(=O)(=O)c2ccc(C)cc2)CC1
| 0 |
CCOC(=O)CCCN(c1[nH]c(C)c(C)c1C#N)S(=O)(=O)c1ccc(C)cc1
| 0 |
Cc1c(C#N)c2nc(C(=O)c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)n2c1C
| 0 |
Cc1c(C#N)c2n(c1C)CCCC(=O)N2
| 0 |
Nn1nc2ccccc2n1
| 0 |
COc1cccc(C=Cc2nccc3ccccc23)c1OC
| 0 |
COc1ccccc1C=c1[nH]c(=O)c(=Cc2ccccc2OC)[nH]c1=O
| 0 |
COc1cccc(C=Cc2nc3ccccc3nc2C=Cc2cccc(OC)c2OC)c1OC
| 0 |
COc1ccc(C=Cc2nc3ccccc3nc2C=Cc2ccc(OC)c(OC)c2)cc1OC
| 0 |
COc1cccc(C=Cc2cnc3ccccc3n2)c1OC
| 0 |
COc1ccc(C=Cc2cnc3ccccc3n2)cc1OC
| 0 |
C(=Cc1cnc2ccccc2n1)c1ccc2c(c1)OCO2
| 0 |
COc1cccc(C=c2[nH]c(=O)c(=Cc3cccc(OC)c3OC)[nH]c2=O)c1OC
| 0 |
Cc1cc2c(cc1C)NC(=O)C(C)CN2
| 0 |
O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I
| 0 |
S=C(Nc1ccccc1)Nc1ccccc1S
| 0 |
CC(C)N1CSC(=S)N(Cc2ccccc2)C1
| 0 |
CCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C
| 0 |
CCCCCCCCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)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)N2)O4
| 0 |
CCCCCCCCCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)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)N2)O4
| 0 |
CCCCCCCCCCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)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)N2)O4
| 0 |
CCCCCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)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)N2)O4
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)c5ccc([N+](=O)[O-])cc5[N+](=O)[O-])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 |
C=CCCCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)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)N2)O4
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NOCC=C(C)CCC=C(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=NNC(=O)CC(=O)NN=Cc5c6c(O)c7c(O)c(C)c8c(c7c5O)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)N6)O8)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 1 |
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