smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)OC(Cc1ccc2ccccc2n1)(C(F)(F)F)C(F)(F)F | 0 |
CCC(NC1=NCCO1)c1cccs1 | 0 |
CC(C)(Cc1ccccc1)NC1=NCCO1 | 0 |
CC(C)CCC[Pb](CCCC(C)C)(CCCC(C)C)OC(=O)C(Cl)(Cl)Cl | 0 |
CC[Pb](CC)(CC)OC(=O)C(F)(F)F | 0 |
CC(O)C(=O)O[Pb](C)(C)C | 0 |
CC[Pb](CC)(CC)OC(=O)COc1ccc(Cl)cc1Cl | 0 |
Cc1cc2nc(C=C(C(F)(F)F)C(F)(F)F)sc2cc1C | 0 |
C1COC(NC(C2CC2)C2CC2)=N1 | 0 |
O=C(CC(O)(C(F)(F)F)C(F)(F)F)C(c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F | 0 |
CC(=O)OC12CC(C(F)(F)F)(C(F)(F)F)OC1(OC(C)=O)CC(C(F)(F)F)(C(F)(F)F)O2 | 0 |
C=CCCC(=O)CC(O)(C(F)(F)F)C(F)(F)F | 0 |
Cc1cc2nc(CC(C(F)(F)F)C(F)(F)F)oc2cc1C | 0 |
N#CC(C#N)=CN1CCCCC1 | 0 |
N#CC(C#N)=CN1CCOCC1 | 0 |
CCOC(C[Se]CC(OCC)OCC)OCC | 1 |
CC(NC1=NCCO1)c1ccsc1 | 0 |
c1sc(NC2=NCCO2)c2c1CCCC2 | 0 |
COC(=O)C1CN=CN1CCc1ccccc1 | 0 |
CC(=O)OC(Cc1cc(C=C(C(F)(F)F)C(F)(F)F)cc(C)n1)(C(F)(F)F)C(F)(F)F | 0 |
O=C(CN1CCCCC1)CC(O)(C(F)(F)F)C(F)(F)F | 0 |
O=C(CN1CCOCC1)CC(O)(C(F)(F)F)C(F)(F)F | 0 |
CN(CCO)CC(=O)CC(O)(C(F)(F)F)C(F)(F)F | 0 |
CC(=O)C(N1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F | 0 |
C=C1N(S(=O)(=O)c2ccc(C)cc2)C(=O)OCC12CCCC2 | 0 |
ON=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1 | 0 |
CS(=O)(=O)CS(C)(=O)=O | 0 |
CC1=CC(=O)c2cccc(NC3=NCCO3)c21 | 0 |
C=C(Br)C[N+]12CN3CN(CN(C3)C1)C2.[Br-] | 0 |
CCOC(=O)C1SCCC1(C)O | 0 |
CS(=O)(=O)C(=Cc1ccccc1Cl)S(C)(=O)=O | 0 |
CCCCCC(C=NNc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F | 0 |
CCCCCC(CC=NN(C)C)C(O)(C(F)(F)F)C(F)(F)F | 0 |
CC(c1ccccc1)n1cncc1C(=O)NN1CCN(C)CC1 | 0 |
Cc1cc2ccccc2c[n+]1CC(=O)CC([O-])(C(F)(F)F)C(F)(F)F | 0 |
CCC(C)(C)C(CC(O)(C(F)(F)F)C(F)(F)F)=NO | 0 |
CN(C)N=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1 | 0 |
COc1cccc(C(CC(O)(C(F)(F)F)C(F)(F)F)=NN(C)C)c1 | 0 |
CC1(C)CC(=O)C2=C(C1)C(c1ccccc1Cl)C1C(=O)CC(C)(C)CC1(O)O2 | 0 |
CC1(C)CCCCC1C=CC(CC(O)(C(F)(F)F)C(F)(F)F)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CC1(C)CC(=O)C2=C(C1)OC1=C(CC(C)(C)CC1=O)C2c1ccccc1[N+](=O)[O-] | 0 |
CC1(C)CC(=O)C2=C(C1)OC1=C(CC(C)(C)CC1=O)C2c1ccccc1Cl | 0 |
CCCc1cc(=O)oc2c3c(cc(OC)c12)OC(C)C(C)C3O | 0 |
FC1(F)ON2CCc3ccccc3C2C1c1ccccc1 | 0 |
O=C1C(c2ccccc2)C2c3ccccc3CCN12 | 0 |
COc1ccc(C(SCC(N)C(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 | 0 |
COc1ccc(N2N=NN(C(C)C)C2=C(Cl)c2nnnn2-c2ccc(OC)cc2)cc1 | 0 |
CCN(CC)CCC1CCCCN1CC(=O)N1c2ccccc2NC(=O)CC1C | 0 |
CCN(CC)CCC1CCCCN1CC(=O)N1c2cc(Cl)ccc2NC(=O)CC1C | 0 |
CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2NC(=O)c2ccccc21 | 0 |
CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 | 0 |
CCN(CC)CCC1CCCCN1CC(=O)N1c2ccccc2NC(=O)c2ccccc21 | 0 |
CCN(CC)CC1CCCCN1CC(=O)N1c2ccc(Br)cc2C(=O)Nc2cccnc21 | 0 |
CCN(CC)Cc1ccccc1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 | 0 |
C=C(Br)C[N+](CC)(CC)CC.[Br-] | 0 |
C=C(Br)CNC(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
Cl.ClCCN1CCOC1=Nc1ccc2c(c1)CCCC2 | 0 |
I.N=C(N)NCc1ccc2c(c1)OCO2 | 0 |
OC(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(C(O)CC(O)(C(F)(F)F)C(F)(F)F)cc1 | 0 |
CN(C)N=C1CCC(C(F)(F)F)(C(F)(F)F)O1 | 0 |
CCOC(=O)NC1CN2CCC1CC2 | 0 |
N#CC(C#N)C1CN2CCC1CC2 | 0 |
ON=C1CSc2ccccc2C1 | 0 |
N#CSCC(Cl)=CCl.N#CSCC(Cl)=CCl | 0 |
C=C(Br)CN(C#N)CC(=C)Br | 0 |
OC1(CCc2ccccc2)COC(C(F)(F)F)(C(F)(F)F)C1 | 0 |
C=C(Br)CNCC(=C)Br | 0 |
C1CCC(CC2CCC(NC3=NCCO3)CC2)CC1 | 0 |
O=C(O)CCC1C(=O)C2CCN1CC2 | 0 |
c1ccc2c(c1)SCCC2NC1=NCCO1 | 0 |
CN(C)C=C(S(C)(=O)=O)S(C)(=O)=O | 0 |
CC(=O)CNC(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CN1CCCC1=NC#N | 0 |
CN(C)C=C1CCc2ccc([N+](=O)[O-])cc2C1=O | 0 |
CN(C)C=NNC(=O)C(C#N)=CN(C)C | 0 |
C=C(Br)CNC(=O)CCC(=O)NCC(=C)Br | 0 |
C=C(Br)CN(CC(=C)Br)C(C)=O | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1ccc2c(c1)OCO2 | 0 |
COc1cc(C=NNC(=N)NO)cc(OC)c1OC.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
COc1ccc(C=NNC(=N)NO)c(OC)c1OC.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
COc1cc(OC)c(C=NNC(=N)NO)c(OC)c1.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
COc1cc(OC)c(OC)cc1C=NNC(=N)NO.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
COC(=O)C(C)(Cc1ccc2c(c1)nnn2C(C)=O)NC(C)=O | 0 |
Oc1nc(Nc2cccc(Br)c2)nc2[nH]cnc12 | 0 |
Cc1ccc(Nc2nc(O)c3nc[nH]c3n2)cc1CO | 0 |
COC(=O)N1C2C(CC1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1 | 0 |
CC(=O)c1ccc(Br)cc1NC1=CC(=O)c2ncccc2C1=O | 0 |
Clc1cccc(Cl)c1C1SCc2nc3ncccc3n21 | 1 |
O=[N+]([O-])c1cc(C=NC23CC4CC(CC(C4)C2)C3)ccc1Cl | 0 |
O=[N+]([O-])c1ccc(Cl)cc1C=NC12CC3CC(CC(C3)C1)C2 | 0 |
Clc1cccc(Cl)c1C1ON=C(c2ccccc2)N1C12CC3CC(CC(C3)C1)C2 | 0 |
O=[N+]([O-])c1cc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)ccc1Cl | 0 |
O=[N+]([O-])c1ccc(Cl)cc1C1ON=C(c2ccccc2)N1C12CC3CC(CC(C3)C1)C2 | 0 |
O=CC(=C1C=Cc2cc([N+](=O)[O-])ccc2S1)c1ccccc1 | 0 |
CC1=CC=C2c3ccccc3C=CN2C(=O)C1 | 0 |
CN(C)C1COC2Cc3ccccc3C1O2 | 0 |
CN(C)C1COC2Cc3ccccc3C1O2.Cl | 0 |
CN(C)CC1COC2Cc3ccccc3C1O2.Cl | 0 |
CN(C)C(c1ccccc1)C1COC2Cc3ccccc3C1O2 | 0 |
O=C1CCN=C(NC(=O)C(F)(F)F)N1CCc1c[nH]c2ccccc12 | 0 |
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