smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)c1ccc(C=C2N=C(C)OC2=O)cc1 | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(C)(O)C2C)OCO4)c1O | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(O)C2C)OCO4)c1OC | CI | 0 |
CC1C(O)Oc2cc3c(cc2C1c1ccccc1O)OCO3 | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)c1OC | CI | 0 |
CCN(CC)C1Oc2cc3c(cc2C(c2cccc(OC)c2OC)C1C)OCO3 | CI | 0 |
COc1ccc(C2c3cc4c(cc3OC(NCCO)C2C)OCO4)cc1 | CI | 0 |
CCN(CC)C1Oc2cc3c(cc2C(c2ccc(OC)cc2)C1C)OCO3 | CI | 0 |
COc1ccc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)cc1 | CI | 0 |
CC1C(NNC(N)=O)Oc2cc3c(cc2C1c1ccccc1O)OCO3 | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(NCCO)C2C)OCO4)c1OC | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(NN)C2C)OCO4)cc(OC)c1OC | CI | 0 |
CCN(CC)C1Oc2cc3c(cc2C(c2cc(OC)c(OC)c(OC)c2)C1C)OCO3 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(NCCO)C2C)OCO4)cc(OC)c1OC | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)cc(OC)c1OC | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)c1O | CI | 0 |
CCN(CC)C1Oc2cc3c(cc2C(c2cccc(OC)c2O)C1C)OCO3 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(O)C2C)OCO4)cc(OC)c1O | CI | 0 |
CCN(CC)C1Oc2cc3c(cc2C(c2cc(OC)c(O)c(OC)c2)C1C)OCO3 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)cc(OC)c1O | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(NN)C2C)OCO4)cc(OC)c1O | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(NCCO)C2C)OCO4)cc(OC)c1O | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(NN=C(C)C)C2C)OCO4)cc(OC)c1O | CI | 0 |
CC(CCc1ccc2c(c1)c(N)c1ccc(N)cc1[n+]2[O-])CC(C)(C)C | CI | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2cc2c(CNC(CCCNC(=N)N)C(=O)O)cccc21 | CI | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(CNC(CCC(N)=O)C(=O)O)c2ccccc21 | CI | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(CNC(CS)C(=O)O)c2ccccc21 | CI | 0 |
CC(C)C(NCc1c2ccccc2[n+](C)c2ccccc12)C(=O)O.COS(=O)(O)=[OH+] | CI | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(CNCC(=O)O)c2ccccc21 | CI | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(NC(CCCNC(=N)N)C(=O)O)c2ccccc21 | CI | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(NC(CCC(N)=O)C(=O)O)c2ccccc21 | CI | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(NC(CS)C(=O)O)c2ccccc21 | CI | 0 |
CC(C)C(Nc1c2ccccc2[n+](C)c2ccccc12)C(=O)O.COS(=O)(O)=[OH+] | CI | 0 |
COS(=O)(=O)[OH2+].C[n+]1c2ccccc2c(NCC(=O)O)c2ccccc21 | CI | 0 |
N=C(N)NCCCC(NCc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O | CI | 0 |
NC(=O)CCC(NCc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O | CI | 0 |
O=C(O)C(CS)NCc1c2ccccc2[n+]([O-])c2ccccc12 | CI | 0 |
CC(C)C(NCc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O | CI | 0 |
O=C(O)CNCc1c2ccccc2[n+]([O-])c2ccccc12 | CI | 0 |
N=C(N)NCCCC(Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O | CI | 0 |
NC(=O)CCC(Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O | CI | 0 |
O=C(O)C(CS)Nc1c2ccccc2[n+]([O-])c2ccccc12 | CI | 0 |
CC(C)C(Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O | CI | 0 |
O=C(O)CNc1c2ccccc2[n+]([O-])c2ccccc12 | CI | 0 |
CN(C)CCCNc1c2ccccc2[n+](O)c2ccccc12.Cl.[Cl-] | CI | 0 |
COc1ccc2c(c1)CCC1C2CCC2(C)C(O)C(O)CC12 | CI | 0 |
C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C | CI | 0 |
CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O | CI | 0 |
CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CCC2O | CI | 0 |
CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CC(O)C2O | CI | 0 |
CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2O.[NaH] | CI | 0 |
COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 | CI | 0 |
Cc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 | CI | 0 |
CC(=O)OC1CCC2C3CCc4cc(O)c(I)cc4C3CCC12C | CI | 0 |
CC12CCC3c4cc(I)c(O)cc4CCC3C1CCC2O | CI | 0 |
CC(=O)Nc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 | CI | 0 |
CCNc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 | CI | 0 |
CC(=O)Oc1cc(Cl)c(C)c2c1C1CCC3(C)C(OC(C)=O)CCC3C1CC2 | CI | 0 |
CC(=O)Oc1ccc(C)c2c1C1CCC3(C)C(OC(C)=O)CCC3C1CC2 | CI | 0 |
CC(=O)Oc1cc(OC(C)=O)c2c(c1C)CCC1C2CCC2(C)C(OC(C)=O)CCC12 | CI | 0 |
CC(=O)Oc1cc(C)c(OC(C)=O)c2c1C1CCC3(C)C(OC(C)=O)CCC3C1CC2 | CI | 0 |
CC12CCC3c4cc(OCC(F)(F)F)c(O)cc4CCC3C1CCC2O | CI | 0 |
CC(=O)Oc1cc(C)c2c(c1)CCC1C3CCC(OC(C)=O)C3(C)CC(O[N+](=O)[O-])C21O | CI | 0 |
CC(=O)Oc1cc2c(cc1OC(C)=O)C1CCC3(C)C(OC(C)=O)CCC3C1CC2 | CI | 0 |
CCOc1cc2c(c(OCC)c1O)CCC1C2CCC2(C)C(O)CCC12 | CI | 0 |
CCOc1cc2c(cc1O)C(O)CC1C2CCC2(C)C(O)CCC12 | CI | 0 |
CCOc1cc2c(cc1O)CCC1C2CCC2(C)C(N)CCC12.Cl | CI | 0 |
CCCCCCC1OC(C(=O)OCCCC)C(C(=O)OCCCC)O1 | CI | 0 |
CCOC(=O)CCC1(C)OCC(COC)O1 | CI | 0 |
CS(=O)(=O)OCC1OCOC1COS(C)(=O)=O | CI | 0 |
CCOC(=O)C(CCC1OCCO1)C(C)=O | CI | 0 |
COP(=O)(CCC1OCCO1)OC | CI | 0 |
COC(=O)CC1COC(C)(C)O1 | CI | 0 |
CN(C)CCN(C)CC1COC(C)(C)O1 | CI | 0 |
CC1(C)OC(COCCOCCCCCO)C(COCCOCCCCCO)O1 | CI | 0 |
C=C(CCC(Cl)C1COC(C=CC)O1)[Si](C)(C)C | CI | 0 |
COC(=O)C(CCC1(C)OCCO1)C(C)=O | CI | 0 |
COC(=O)C(CCC1(C)OCCO1)=[N+]=[N-] | CI | 0 |
CCOC(=O)CCCSCCCC1(CCCSCCCC(=O)OCC)OCCO1 | CI | 0 |
CC1(C)OC(CCC=CCO)C(CCC=CCO)O1 | CI | 0 |
FC(F)(F)C1(C(F)(F)F)OC(Cl)(Cl)C(Cl)(Cl)O1 | CI | 0 |
CC1(C)OC(C(C)(C)O)C(C(C)(C)O)O1 | CI | 0 |
CC1(C)OCC(COC(=O)C=[N+]=[N-])O1 | CI | 0 |
CC(C)OC(=O)C1OC(C)(C)OC1C(=O)OC(C)C | CI | 0 |
CC1(C)OC(C(=O)O)C(C(=O)O)O1 | CI | 0 |
CCOC(=O)C=CC1OC(C)(C)OC1C=CC(=O)OCC | CI | 0 |
COC(=O)C(NC(=O)OC(C)(C)C)C1COC(C)(C)O1 | CI | 0 |
CCOC(OCC)C(N)C(O)C(O)C1COC(C)(C)O1 | CI | 0 |
C=CC1OC(CCCOC(=O)C(C)(C)C)OC1CC | CI | 0 |
O=c1oc2ccccc2cc1-c1ccccc1 | CI | 0 |
CCCc1c(-c2ccc(OC)cc2)c(=O)oc2cc(O)ccc12 | CI | 0 |
COc1ccc(-c2c(O)c3c(OC)cc(OC)cc3oc2=O)cc1 | CI | 0 |
COc1ccc(-c2c(O)c3ccc(OC)cc3oc2=O)cc1 | CI | 0 |
COc1ccc2c(O)c(-c3ccc(OC)c(OC)c3)c(=O)oc2c1 | CI | 0 |
Cc1cc2c(C)c(-c3ccccc3)c(=O)oc2c(C#N)c1C | CI | 0 |
Cc1c(-c2ccccc2)c(=O)oc2ccc(Cl)cc12 | CI | 0 |
CCOC(=O)C(C)(C)Oc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1 | CI | 0 |
COc1ccc2c(N=[N+]=[N-])c(-c3ccccc3)c(=O)oc2c1 | CI | 0 |
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(=O)oc2cc(O)ccc12 | CI | 0 |
Cc1c(-c2ccc(N)cc2)c(=O)oc2cc(O)ccc12 | CI | 0 |
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