smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)OC1C(OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C | CM | 1 |
C=CCOc1cc2c(c3oc(=O)cc(CCC)c13)C(O)C(C)C(C)O2 | CM | 1 |
C#CCOc1cc2c(c3oc(=O)cc(CCC)c13)C(O)C(C)C(C)O2 | CI | 0 |
CCCc1cc(=O)oc2c3c(cc(OC(C)CC)c12)OC(C)C(C)C3O | CM | 1 |
CCCc1cc(=O)oc2c3c(cc(OC(C)COC)c12)OC(C)C(C)C3O | CM | 1 |
CCN(CC)CC(C)C(O)(c1ccc(Cl)cc1)C1CCCCC1 | CI | 0 |
CN(C)S(=O)(=O)C(c1ccccc1)C1(O)CCCCC1 | CI | 0 |
CC(c1ccccc1O)C1CCCCC1N=O | CI | 0 |
CN(C)CCOC1(Cc2ccc(F)cc2)CCC(C(C)(C)C)CC1.O=C(O)C=CC(=O)O | CI | 0 |
CN(C)CCOC1(Cc2ccc(Cl)cc2Cl)CCC(C(C)(C)C)CC1.Cl | CI | 0 |
Cc1ccc(CC2(OCCN(C)C)CCC(C(C)(C)C)CC2)cc1.O=C(O)C=CC(=O)O | CI | 0 |
CN(C)CCOC1(Cc2ccc(Cl)cc2Cl)CCC(C(C)(C)C)CC1.O=C(O)C=CC(=O)O | CI | 0 |
COC(=O)N=[N+]([O-])C(c1ccc(OC)cc1)C1CCCCC1 | CI | 0 |
N=C(N)NN=C1CCCCC1 | CI | 0 |
CN(C)CC1CCCC(CN(C)C)C1=NO.Cl | CI | 0 |
C[N+](C)(C)CC1CCCC(C[N+](C)(C)C)C1=NO.[I-] | CI | 0 |
CN(C)CC1CCCCC1=NO | CI | 0 |
C[N+](C)(C)CC1CCCCC1=NO.[I-] | CI | 0 |
C=CCC1(C(=O)OC)CCCC(=NO)C1 | CI | 0 |
NC(=S)NN=C1CCCCC1C(O)(C(F)(F)Cl)C(F)(F)Cl | CI | 0 |
CC(=O)O.ON=C1CCCCC1NO | CI | 0 |
Clc1cc2nncc(N3CC3)c2cc1Cl | CI | 0 |
Clc1ccc2nncc(N3CC3)c2c1 | CI | 0 |
O=[N+]([O-])c1ccc2nncc(N3CC3)c2c1 | CI | 0 |
O=[N+]([O-])c1cccc2c(N3CC3)cnnc12 | CI | 0 |
Clc1cc(Cl)c2nncc(N3CC3)c2c1 | CI | 0 |
Clc1cccc2c(N3CC3)cnnc12 | CI | 0 |
Clc1cccc2nncc(N3CC3)c12 | CI | 0 |
Brc1ccc2nncc(N3CC3)c2c1 | CI | 0 |
CC(=O)Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2 | CI | 0 |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O | CI | 0 |
COCN1C(=O)CN=C(c2ccccc2)c2cc(NO)ccc21 | CM | 1 |
CCOC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O | CI | 0 |
CN(C)CCN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21 | CI | 0 |
Cc1cc2c(c(C#N)c1C)NC(=O)CN=C2c1ccccc1F | CM | 1 |
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1 | CI | 0 |
CC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O | CI | 0 |
O=C1C(O)=C(c2ccccc2)C(=O)C(O)=C1c1ccccc1 | CI | 0 |
CCc1ccc(C2=C(O)C(=O)C(c3ccccc3)=C(O)C2=O)cc1 | CI | 0 |
CCc1ccc(C2=C(O)C(=O)C(c3ccc(CC)cc3)=C(O)C2=O)cc1 | CI | 0 |
O=C1C(O)=C(c2ccc(Br)cc2)C(=O)C(O)=C1c1ccc(Br)cc1 | CI | 0 |
Cc1ccc(C2=C(O)C(=O)C(c3ccc(C)cc3)=C(O)C2=O)cc1 | CI | 0 |
CCCCc1ccc(C2=C(O)C(=O)C(c3ccc(CCCC)cc3)=C(O)C2=O)cc1 | CI | 0 |
O=C1C(O)=C(c2ccccc2C(=O)O)C(=O)C(O)=C1c1ccccc1C(=O)O | CI | 0 |
COC(=O)c1ccccc1C1=C(O)C(=O)C(c2ccccc2C(=O)OC)=C(O)C1=O | CI | 0 |
O=C(C=Cc1ccccc1)c1ccc(Cl)s1 | CI | 0 |
Cc1ccc(C(=O)C=Cc2ccccc2)s1 | CI | 0 |
O=C(C=Cc1ccc(Cl)cc1Cl)c1cccs1 | CI | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1cccs1 | CI | 0 |
O=C(C=Cc1cccc(Br)c1)c1cccs1 | CI | 0 |
O=C(C=Cc1ccc(Cl)cc1)c1cccs1 | CI | 0 |
O=C(C=Cc1ccc(Cl)cc1)c1ccc(Cl)s1 | CI | 0 |
O=C(C=Cc1ccccc1)c1cccs1 | CI | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(C(=O)NCC(=O)O)cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(C(=O)NCC(=O)O)cc3)c2c1O | CI | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(C(F)(F)F)c3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(C(F)(F)F)c3)c2c1O | CI | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(Cl)cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(Cl)cc3)c2c1O | CI | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3S)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3S)c2c1O | CI | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(Cl)c3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(Cl)c3)c2c1O | CI | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(O)c3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(O)c3)c2c1O | CI | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3O)c2c1O | CI | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3)c2c1O | CI | 0 |
Clc1ccc(C2=CSC3=NCCN23)cc1 | CI | 0 |
C1=C(c2ccccc2)N2CCN=C2S1 | CI | 0 |
O=[N+]([O-])c1ccc(C2=CSC3=NCCN23)cc1 | CI | 0 |
Oc1ccc(C2=CSC3=NCCN23)cc1 | CI | 0 |
Brc1ccc(C2=CSC3=NCCN23)cc1 | CI | 0 |
Cc1ccc(C2=CSC3=NCCN23)cc1Cl | CI | 0 |
Cc1cc(C2=CSC3=NCCN23)ccc1Cl | CI | 0 |
Br.Clc1ccc(C2=CSC3=NCCN23)cc1 | CI | 0 |
CC1C(=O)NC(=O)NC1=O | CI | 0 |
CCC1(Br)C(=O)NC(=O)NC1=O | CM | 1 |
CC(C)CCC1(CCSC#N)C(=O)NC(=O)NC1=O | CI | 0 |
CCC1(NC(=O)CN)C(=O)NC(=O)NC1=O | CI | 0 |
COP(=O)(OC)OC1C(=O)NC(=O)NC1=O | CI | 0 |
O=NC1C(=O)NC(=O)NC1=O | CI | 0 |
CCN(CC)C(=S)SC1C(=O)NC(=O)NC1=O | CI | 0 |
CC(=O)OCCOCN1C(=O)CC(=O)NC1=O | CI | 0 |
CCc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CCC2C | CI | 0 |
COc1ccc2c(c1)C(O)C(CO)C(C(=O)O)C2 | CI | 0 |
O=CC1CCCc2ccccc21 | CI | 0 |
COc1ccc(Br)c2c1CC(C(=O)O)CC2 | CI | 0 |
OC1c2ccccc2CCC1C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
O=C(NCC(Cl)=CCl)Nc1cccc2c1CCCC2 | CI | 0 |
C[N+](C)(C)C=Nc1cccc2c1CCCC2.[I-] | CI | 0 |
COC(=O)C1Cc2c(OC)ccc(OC)c2C(O)C1C(=O)OC | CI | 0 |
O=c1[nH]c2cc(Cl)c(Br)cc2o1 | CM | 1 |
O=c1[nH]c2ccc(O)cc2o1 | CI | 0 |
Cn1c(=O)oc2cc(Br)ccc21 | CI | 0 |
O=c1[nH]c2ccc(Cl)cc2o1 | CI | 0 |
CC(=O)c1ccc2c(c1)oc(=O)n2CCN(C)C | CI | 0 |
CC(Cn1c(=O)oc2ccccc21)N(C)C | CI | 0 |
O=C(O)c1ccc2[nH]c(=O)oc2c1 | CI | 0 |
O=Cc1ccc2[nH]c(=O)oc2c1 | CI | 0 |
CC(C)c1ccc(O)c(=O)cc1 | CI | 0 |
O=C(O)Cc1cccc(=O)c(O)c1C(=O)O | CI | 0 |
COc1cc(=O)cc(Cl)c(Cl)c1Cl | CI | 0 |
CCOC(=O)c1cccc(=O)c(C(=O)OCC)c1 | CI | 0 |
Cc1cc(C(C)C)cc(=O)c(O)c1 | CI | 0 |
Cc1cccc(O)c(=O)c1 | CI | 0 |
COc1ccc(C)cc(O)c1=O | CI | 0 |
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