smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CC(=O)c1ccc2c3c(ccc([N+](=O)[O-])c13)C(=O)OC2=O
| 0 |
[O-][n+]1ccc(S)c2ccccc21
| 0 |
CC(=O)OC1(C)C=CC(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc21
| 0 |
NS(=O)(=O)c1cc[n+]([O-])c2ccccc12
| 0 |
O=C1Nc2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc1c23
| 0 |
Cc1ccc(S(=O)(=O)N(CCC(=O)O)c2ccccc2)cc1
| 0 |
O=C1Nc2ccc([N+](=O)[O-])c3c(C(=O)O)ccc1c23
| 0 |
Nc1ccc2c3c(ccc([N+](=O)[O-])c13)CC2
| 0 |
COc1c(NS(=O)(=O)c2ccccc2)cc2c3c(cccc13)C(=C1Cc3cccc4c(OC)c(NS(=O)(=O)c5ccccc5)cc1c34)C2
| 0 |
CC(=NO)c1ccc2c3c(ccc([N+](=O)[O-])c13)CC2
| 0 |
CC1(C)C=CC(C)(C)c2c(NS(=O)(=O)c3ccccc3)ccc(NS(=O)(=O)c3ccccc3)c21
| 0 |
CN1C=CC(C(C(N)=O)c2ccccc2)c2ccccc21
| 0 |
O=[N+]([O-])c1ccc2c([N+](=O)[O-])ccc3c2c1CC3
| 0 |
Cc1cc2c(c(=O)n1C)COC2=O
| 0 |
Cc1nn(C)c2c1NC(=O)CS2
| 0 |
CS(=O)(=O)c1nc(Cl)c(Cl)c(C#N)c1Cl
| 0 |
O=C(O)CCNc1ccc2c(c1)B(O)OC2
| 0 |
O=c1[nH]c2ccccc2c(=O)c2ccccc12
| 0 |
Cc1cc(C)c(C(=O)c2no[n+]([O-])c2C(=O)c2c(C)cc(C)c(Br)c2C)c(C)c1Br
| 0 |
Cc1nnc2ccc(Br)cc2c1O
| 0 |
Oc1cnnc2c(Br)cc(Br)cc12
| 0 |
Oc1cnnc2cc(Cl)ccc12
| 0 |
Cc1nnc2ccc([N+](=O)[O-])cc2c1O
| 0 |
O=C1CC2CCCC(C1)S2=O
| 0 |
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(N=Nc3ccccc3)cc2)cc1)C(Sc1ncnc2[nH]cnc12)Sc1ncnc2[nH]cnc12
| 0 |
C=C1C(=O)OCC2C(C(=O)O)=CC3C(C)C(C)=CC123
| 0 |
CC(CCCC1SCC2NC(=O)NC21)C(=O)O
| 0 |
NC1(C(=O)O)C2CC3CC(C2)CC1C3
| 0 |
CC(=O)C(O)N1C(=O)C=CC1=O
| 0 |
O=C(OCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
| 0 |
O=C(c1ccccc1)C(O)(CC(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
| 0 |
CCOC(=O)c1c(OC)cc2n(c1=O)Cc1cc3ccccc3nc1-2
| 0 |
C=CCNC(=O)C(O)C(O)C(=O)NCC=C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(C)CC5)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(CN(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=NN5CCCC5)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=NNC5CCCCCCCCCCCCCC5)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 |
N=c1ccn2c(n1)OC1C(O)C(CO)OC12
| 1 |
O=C1CCCCC1=Cc1ccccc1
| 0 |
O=C1CCCCC1=Cc1ccc(Cl)cc1
| 0 |
ON=C1CCCCC1=CC=Cc1ccccc1
| 0 |
C=C1C(=O)OC2CC(C)C(C(O)CC(C)O)=CCC12
| 0 |
COc1ccc(Oc2cc(CC3c4cc(OC)c(OC)cc4CCN3C)c([N+](=O)[O-])cc2OC)cc1OC
| 0 |
Cc1c2ccccc2c(CSC(=N)N)c2ccccc12
| 0 |
COC(=O)C1(C)CCCC2(C)C1CCC13OOC(CC21)C1(C(C)C)OC31
| 0 |
COC(=O)C1(C)CCCC2(C)C1CCC1(O)C(O)C(C(C)C)=CCC21
| 0 |
COC(=O)C1(C)CCCC2(C)c3cc(C(C)=O)c(C(C)C)cc3CCC12
| 0 |
COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)c(OC)c4c2C(C3)N(C)CC4)cc1OC
| 0 |
O=c1cnn(C2OC(CO)C(O)C2O)c(=S)[nH]1
| 0 |
COC1=CC(=O)OC1=C(OC)C1OC1c1ccccc1
| 0 |
O=C1CCC(c2ccccc2)(C2(c3ccccc3)CCC(=O)O2)O1
| 0 |
COc1cc2c(cc1OC)C(OC)N(C)c1c-2ccc2cc3c(cc12)OCO3
| 0 |
COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5
| 0 |
NC(=O)C(NCc1ccccc1)c1ccccc1
| 0 |
CCOC(=O)c1c(C)[nH]c(C(=O)C(N=O)C(=O)OCC)c1C
| 0 |
CCOC(=O)C(N=O)C(=O)c1ccccc1
| 0 |
COc1ccc(NC(=O)Oc2ccc3c(C)cc(=O)oc3c2)c(OC)c1
| 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1F
| 0 |
CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21
| 0 |
CC1(C)OC2CC3CC(OC3=O)C2O1
| 0 |
COc1ccc2c(c1)c(C(=O)O)cc(=O)n2C
| 0 |
COC(=O)c1cc(=O)n(C)c2ccc(OC)cc12
| 0 |
COc1cc2ccc(C(C)=NOC(C)=O)cc2cc1OC
| 0 |
COc1cc2ccc(CC(N)=O)cc2cc1OC
| 0 |
C(=Cc1ccccc1)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
C1CC[N+]23CCCC(C2)C3C1.Cc1ccc(S(=O)(=O)O)cc1
| 0 |
C[N+]12CC3C(O)CC1CCC32
| 0 |
COc1ccc(CC2NCC(O)C2OC(C)=O)cc1
| 0 |
O=C1CN=C(c2ccccn2)c2cc(Cl)ccc2N1
| 0 |
CCOC1OCN(C)CC1(C)C
| 0 |
O=C1CSCC(=O)O1
| 0 |
Cc1c(C(=O)O)cc2n(c1=O)Cc1cc3ccccc3nc1-2
| 0 |
O=C(O)CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
O=C(O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
| 0 |
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
| 0 |
Nc1cnc(N2CCN(c3ncc(N)cc3N)CC2)c(N)c1
| 0 |
COC(=O)c1c(C(=O)OC)c2c(-c3ccccc3)cc3cccc1n32
| 0 |
CCC(=O)C=Cc1ccccc1
| 0 |
C1CCC(NC2CCCCC2)CC1.O=C(O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N=Cc1cccs1
| 0 |
O=S(=O)(F)c1cccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1
| 0 |
CCC1(Br)OC1=O
| 0 |
CCOC(=O)C1(C)C(=O)CC2c3nc4ccccc4cc3CN2C1=O
| 0 |
COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)N1C
| 0 |
COc1cc2c(cc1OC)C(=O)Cc1ccc(OC)c(OC)c1CN(C)CC2
| 0 |
COc1cc2c(cc1O)C1Cc3ccc(OC)c(O)c3C(C2)N1C
| 0 |
O=c1[nH]c(=O)n(C2CCCO2)cc1F
| 0 |
N=c1c2ccccc2nnn1Cc1ccccc1
| 0 |
O=[N+]([O-])c1ccc(N2N=NC3C4CCC(C4)C32)cc1
| 0 |
O=C1C=C(N2CCOCC2)C(=O)c2nccnc21
| 0 |
CCOC(=O)C=C1Nc2cc(Cl)c(Cl)cc2NC1=O
| 0 |
c1ccc2c(c1)NC1CCN2C1
| 0 |
Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCN)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1.O=S(=O)(O)O
| 0 |
COC(=O)C1(C)CCCC2(C)C1CCC13OCC(CC21)C1(C(C)C)OC31
| 0 |
COc1ccc(CCNC(=O)Cc2cc(OC)c(OC)cc2Br)cc1OC
| 0 |
COC(=O)C(c1ccccc1)C(SCc1ccccc1)c1ccccc1
| 0 |
O=S(CC(O)c1ccccc1)c1ccccc1
| 0 |
O=C1c2ccccc2C(=O)c2cscc21
| 0 |
CCOC(=O)c1c(-c2ccccc2)csc1N
| 1 |
O=C(O)c1sccc1-c1cccc2ccccc12
| 0 |
N#CC(=Cc1cccs1)c1ccccc1
| 0 |
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