smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1cccc(N2C(=O)C3CC(C)c4c([nH]c5ccccc45)C3C2=O)c1 | 0 |
COc1ccc(N2C(=O)C3CC(C)c4c([nH]c5ccccc45)C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 1 |
COc1cccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)c1 | 1 |
COC(=O)C1c2[nH]c3ccccc3c2CC2c3ccccc3NC(=O)C21 | 0 |
C=CC(=O)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 | 0 |
O=C(C#Cc1ccccc1)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 | 0 |
CC#CC(=O)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 | 0 |
CC1(C)c2ccccc2N2OC3C(=O)N(c4ccccc4)C(=O)C3C21c1ccccc1 | 0 |
O=C1C(c2ccc(Cl)cc2)C2CC=CC2N1O | 0 |
O=C(O)c1ccc(C2C(=O)N(O)C3C=CCC23)cc1 | 0 |
O=C1NC2CCCC2C1c1ccc(Cl)cc1 | 0 |
Nc1ccc(C2C(=O)NC3CCCC32)cc1 | 0 |
O=C(O)c1ccc(C2C3C=CC(C3)C2[N+](=O)[O-])cc1 | 0 |
O=C1NC2(CCCCC2)NC12CCCCC2 | 0 |
O=C1NC2(CCCCC2)C(OCCO)C12CCCCC2 | 0 |
CON1C(=O)C2(CCCCC2)C(=O)C12C=CC(C)CC2 | 0 |
CN1CC2(CCCCC2)C(O)C12C=CCCC2 | 0 |
N#CC1CCCCC1NC1(C#N)CCCCC1 | 0 |
O=C1OC(=O)c2c1c(-c1ccccc1)nc1ccccc21 | 0 |
Cn1c(=O)c(NC(=O)C(Cl)(Cl)Cl)nc2ccccc21 | 0 |
COC(=O)c1cc2c(=O)n(C)c3ccccc3n2c1C(=O)OC | 0 |
Cn1c(=O)c2c3ccccc3c(C(=O)c3ccccc3)n2c2ccccc21 | 0 |
O=C(Nc1ccccc1-c1nc2ccccc2nc1O)c1ccccc1 | 0 |
[O-][n+]1c(-c2ccccc2)c2nc3ccccc3nc2c2ccccc21 | 0 |
C=Cc1cncc(C#N)c1CCc1c(C#N)cncc1C=C | 0 |
CC1SC2(CC3CCC2(C)C3(C)C)OC1=O | 0 |
COC(=O)C1C2C=CC(C2)C1(C(=O)OC)S(=O)CC12CCC(CC1O)C2(C)C | 0 |
N#CNC(=N)NCO | 0 |
CCOCNC(=N)NC#N | 0 |
COCNC(=NC#N)NCOC | 0 |
CCCCOCNC(=N)NC#N | 0 |
CC(C)OCNC(=N)NC#N | 0 |
COCN1COCN=C1NC#N | 0 |
CCCOCN1COCN=C1NC#N | 0 |
N#CNC(=N)NCNC(=N)NC#N | 0 |
COCNC(=N)NC#N | 0 |
CCOCN1COCN=C1NC#N | 0 |
CC(C)OCN1COCN=C1NC#N | 0 |
N#CNC1=NCOCN1 | 0 |
CN(C)C(=N)NC#N | 0 |
CCCNC(=N)NC#N | 0 |
CCCCNC(=NC#N)NCCCC | 0 |
N#CN=C(NCc1ccccc1)NCc1ccccc1 | 1 |
N#CNC(=N)NCCO | 0 |
CN1COCN=C1NC#N | 0 |
CC(C)NC(=N)NC#N | 0 |
N#CN=C(N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | 0 |
N#CN=C(NCCO)NCCO | 0 |
COCN1COCN(COC)C1=O | 0 |
CNC(=O)N(C)COC | 0 |
CNC(=O)N(C)CN(C)C(=O)NC | 0 |
CCNC(=O)N(CC)CN(CC)C(=O)NCC | 0 |
CCOCNC(=O)N(COCC)COCC | 0 |
NC(=O)NCNC(N)=O | 0 |
CN1CN(C(=O)N2CN(C)C(=O)N(C)C2)CN(C)C1=O | 0 |
CNC(=O)NCNC(=O)NC | 0 |
CNS(=O)(=O)NN(C)S(=O)(=O)c1ccccc1 | 0 |
CNS(=O)(=O)NN(C)S(=O)(=O)c1ccc2ccccc2c1 | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccc2ccccc2c1 | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc(Br)cc1 | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccccc1 | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc2ccccc2c1 | 0 |
COc1ccc(S(=O)(=O)NN=C(C)CN2C(=O)c3ccccc3C2=O)cc1 | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(C)(=O)=O | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1cccc([N+](=O)[O-])c1 | 0 |
CC(=O)Nc1ccc(S(=O)(=O)NN=C(C)CN2C(=O)c3ccccc3C2=O)cc1 | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc(C)cc1 | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1cccc(C(=O)O)c1 | 0 |
CS(=O)(=O)NN=CCN1C(=O)c2ccccc2C1=O | 0 |
COc1ccc(S(=O)(=O)NN=C(C)CN2C(=O)c3ccccc3C2=O)cc1OC | 0 |
O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1ccc(Br)cc1 | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc(Cl)cc1 | 0 |
O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1ccc2ccccc2c1 | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc(F)cc1 | 0 |
COc1ccc2c(c1)C(CCN)C(=O)N2.Cl | 0 |
COc1ccc2c(c1)C1(C=N2)CCN(C(C)=O)CC1 | 0 |
Cl.O=C1Nc2ccccc2C12CCNC2Cc1ccccc1 | 0 |
COc1ccc2[nH]c3c(c2c1)CCN(C)CC3.I | 0 |
CC(=O)N1CCC2(C=Nc3ccccc32)CC1 | 0 |
CC(=O)N1CCc2[nH]c3ccccc3c2CC1 | 0 |
CCN(CC)C(=O)CC12CCCCC1=Nc1ccccc12 | 0 |
CC(=O)NC(CCCNC(=O)OCc1ccccc1)C(=O)O | 0 |
CC(=O)NC(CCCNC(=O)OCc1ccccc1)C(=O)NCc1ccccc1 | 0 |
CC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCc1ccccc1 | 0 |
CC(=O)NC(CCCN)C(=O)NCc1ccccc1 | 0 |
CCCNCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
CC(=O)NC(CCCNCc1ccccc1)C(=O)NCc1ccccc1 | 0 |
CC(=O)NC(CCCCN)C(=O)NCc1ccccc1 | 0 |
CCCNCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
CC(=O)NC(CCCCNCc1ccccc1)C(=O)NCc1ccccc1 | 0 |
CNC(=O)NCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
CCCN(CCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)NC | 0 |
CNC(=O)N(CCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | 0 |
CC(=O)NC(CCCNC(=O)N(C)N=O)C(=O)NCc1ccccc1 | 0 |
CCCN(CCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)N(C)N=O | 0 |
CC(=O)NC(CCCN(Cc1ccccc1)C(=O)N(C)N=O)C(=O)NCc1ccccc1 | 0 |
CNC(=O)NCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
CCCN(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)NC | 0 |
CNC(=O)N(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | 0 |
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