smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)NC1CC2Oc3ccc(C)cc3C(C)(O2)C1O | CI | 0 |
CC(NC(=O)c1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
CC(O)C(NC(=O)c1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
Cc1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1 | CI | 0 |
COC(=O)CSc1n[nH]c(-c2ccccc2)n1 | CI | 0 |
C=CCP1(=O)OC(c2ccccc2)C(C)N1C | CI | 0 |
C=CCP1(=O)OC(c2ccccc2)C(C)N1C(C)C | CI | 0 |
CC12OC3(O)C4C5CC(C6C5C3C61)C42 | CI | 0 |
O=[N+]([O-])CC12OC3(O)C4C5CC(C6C5C3C61)C42 | CI | 0 |
O=C(O)C12CCCC(CCC1)C2 | CI | 0 |
CC12CCCC(C(=O)O)(C1)C(C(C)(C)C(=O)O)CC2 | CI | 0 |
C=C1C(=O)CC23CCCC12CC(O)C3 | CI | 0 |
C=C1C(=O)CC23CCCC12CC(OCOC)C3 | CI | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1cc2c(cc1Cl)OCO2 | CI | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1ccc2c(c1)OCO2 | CI | 0 |
CCOC(=O)CC12CCCNC1(C)CCc1ccccc12.Cl | CI | 0 |
Br.CCOC(=O)CC12CCCNC1(C)CCc1ccccc12 | CI | 0 |
O=S(=O)(c1ccccc1)N1CCC1c1ccccc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CCC2c2ccccc2)cc1 | CI | 0 |
O=C1CNC(=O)c2nc[nH]c2N1 | CI | 0 |
CN1CC(=O)N(C)c2[nH]cnc2C1=O | CI | 0 |
Cc1ccccc1C1OC(=O)c2ccc3ccccc3c21 | CA | 1 |
COc1ccc(C2OC(=O)c3ccc4ccccc4c32)c(C)c1 | CI | 0 |
N#CC1CC2(C(=O)C1=O)c1ccccc1-c1ccccc12 | CI | 0 |
CC(=O)C1CC2(C(=O)C1=O)c1ccccc1-c1ccccc12 | CI | 0 |
COc1ccc2cc(C(=O)c3ccccc3C(=O)O)ccc2c1 | CI | 0 |
Cc1cc(Cl)ccc1C(=O)c1ccc2ccccc2c1C(=O)O | CI | 0 |
Cc1cccc2c1CC(=C1CCc3c(C)cccc31)C2=O | CI | 0 |
Cc1ccc2c(c1)C(=O)C(=C1CCc3ccc(C)cc31)C2 | CI | 0 |
COC(=O)C12C(=O)OC(C)C1(O)C(C)C(=O)N2C | CI | 0 |
CC1OC(=O)C2(CO)N(C)C(=O)C(C)C12O | CI | 0 |
COC(=O)C=CC1C(C(=O)OC)C2(C(=O)OC)CCC1(C(=O)OC)N2 | CI | 0 |
COC(=O)C=CC(=O)C1C(C(=O)OC)C2(C(=O)OC)CCC1(C(=O)OC)N2 | CI | 0 |
Cc1cc(O)cc2c1CC=C1C(=O)C(C(C)C)=C(O)C(=O)C1=C2 | CI | 0 |
COc1cc(C)c2c(c1)C=C1C(=O)C(O)=C(C(C)C)C(=O)C1=CC2 | CI | 0 |
CC1=CCCC2C(C1)C(=O)CC(C)C2(C)CCC(=CCO)CO | CI | 0 |
CC1CC(=O)C2CC(CO)=CCCC2C1(C)CCC(=CCO)CO | CI | 0 |
CCC=Cc1cc2cc[nH]c2c2c1C(C)CC2C | CI | 0 |
CCc1cc2c(c3[nH]ccc13)C(C)CC2C | CI | 0 |
Cc1c(C#N)c(=O)[nH]c(=O)n1CCN1CCN(C(=O)NCCCCCCNC(=O)N2CCN(CCn3c(C)c(C#N)c(=O)[nH]c3=O)CC2)CC1 | CI | 0 |
CCc1c(C#N)c(=O)[nH]c(=O)n1CCN1CCN(C(=O)NCCCCCCNC(=O)N2CCN(CCn3c(CC)c(C#N)c(=O)[nH]c3=O)CC2)CC1 | CI | 0 |
CCOC(=O)NC(=O)c1cn(CCSCCOC(=O)NCCCCCCNC(=O)OCCSCCn2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | CI | 0 |
CCOC(=O)NC(=O)c1cn(CCSCCOC(=O)NCCCCCCNC(=O)OCCSCCn2cc(C(=O)NC(=O)OCC)c(=O)n(C)c2=O)c(=O)n(C)c1=O | CI | 0 |
ON=CC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)CN1Cc1ccccc1 | CI | 0 |
OCC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)CN1Cc1ccccc1 | CI | 0 |
Cc1ccc2c(c1)CNc1ccc(C)cc1CN2 | CI | 0 |
COC(=O)CCC(=O)N1Cc2cc(C)ccc2N(C(=O)CCC(=O)OC)Cc2cc(C)ccc21 | CI | 0 |
CSc1nnc([C-](C#N)C#N)nn1.[Na+] | CI | 0 |
CSc1nnc(SC)nn1 | CI | 0 |
CC(C)=CCCC(C)=CCCC1(C)C=Cc2c(c3ccccc3oc2=O)O1 | CI | 0 |
COc1ccc2oc(=O)c3c(c2c1C)OC(C)(C)C=C3 | CI | 0 |
CCOC(=O)C1(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc1o2 | CI | 0 |
CC1c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc1o2 | CI | 0 |
CCOc1ccc(OCC)c([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[I-] | CI | 0 |
CCOc1ccc(O)cc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-] | CI | 0 |
ClC(N=Nc1ccccc1)=NNc1ccccc1 | CI | 0 |
C=CCOc1ccccc1N=NC(C#N)=NNc1ccccc1OCC=C | CI | 0 |
FC(F)(F)C12C34C=CC5(CCC6(C=CC1(CC3)O6)C52C(F)(F)F)O4 | CI | 0 |
COC(=O)C12C34C=CC5(CCC6(C=CC1(CC3)O6)C52C(=O)OC)O4 | CI | 0 |
COC(=O)C1=C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)(C(=O)OC)C(C(=O)OC)=C1C(=O)OC | CI | 0 |
CC1=CC=CC(C)(C)CC1(O[Si](C)(C)C)C(F)(F)F | CI | 0 |
O=C1c2ccccc2[N+](=O)[C-]1c1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1ccccc1[C-]1C(=O)c2cc(Cl)ccc2[N+]1=O | CI | 0 |
OC12CCCCC1CCC2 | CI | 0 |
NC1CCCC2CCC(N)C12 | CI | 0 |
c1ccc(SC2CCCO2)cc1 | CI | 0 |
CC1(C)CCC(Sc2ccccc2)O1 | CI | 0 |
Cn1ccnc1C(c1nccn1C)C(C)(C)[N+](=O)[O-] | CM | 1 |
CCOC(=O)CNC(=O)C(C)NC(=O)C(NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)C(C)CC | CI | 0 |
COC(=O)C1=C(CS(=O)c2ccccc2[N+](=O)[O-])ON(C)C1c1ccccc1 | CI | 0 |
COC(=O)C1=C(CS(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ON(C)C1c1ccccc1 | CI | 0 |
COC(=O)C1=C(CO)C2C=CC1C2 | CI | 0 |
COC(=O)C1=C(C=O)C2C=CC1C2 | CI | 0 |
COC(=O)C1=C(CS(=O)c2ccccc2[N+](=O)[O-])C2C=CC1C2 | CI | 0 |
COC(=O)C1=C(CS(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2C=CC1C2 | CI | 0 |
COC(=O)C1C=NNC1C(=O)OC | CI | 0 |
CC(C)C1CC=NN1C(=O)OC(C)(C)C | CI | 0 |
COC(=O)C1=CC2OC13CC1CCC3(C2=O)C1(C)C | CI | 0 |
COC(=O)C1=C(C(=O)OC)C23CC4CCC2(C(=O)C1O3)C4(C)C | CI | 0 |
CCOC(=O)C(Oc1ccc(OC)c2c1C(=O)CCC2)c1ccccc1 | CI | 0 |
COc1ccc(OC(C(=O)O)c2ccccc2)c2c1CCCC2=O | CI | 0 |
CC(C)C1(O)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 | CI | 0 |
CCOC(=O)C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 | CI | 0 |
BrC(Br)=C1C(=C(Br)Br)C(Br)C1Br | CI | 0 |
ClC(Cl)=C1C(=C(Cl)Cl)C(Cl)(Cl)C1(Cl)Cl | CI | 0 |
O=C([O-])c1ccc([I+]c2ccccc2)cc1 | CI | 0 |
Oc1ccc([I+]c2ccccc2)cc1O.[Br-] | CI | 0 |
COc1ccc2c3c1C(=O)CCCC3CO2 | CI | 0 |
O=C1CCCC2COc3ccc(O)c1c32 | CI | 0 |
CCc1oc2ccc(OC)c3ccccc1c23 | CI | 0 |
c1ccc2coc3cccc(c1)c23 | CI | 0 |
O=C1CCC2CCc3cccc4oc1c2c34 | CI | 0 |
COc1ccc2oc3c4c2c1CCC4CCC3=O | CI | 0 |
COc1cc(Cl)c2c3c(c(C(=O)c4ccccc4)oc13)CCC2 | CI | 0 |
COc1ccc2c3c(c(C(=O)c4ccccc4)oc13)CCC2 | CI | 0 |
Cl.N=C(c1ccccc1)N1CCCCC1 | CI | 0 |
ON=C(c1ccccc1)N1CCCCC1 | CI | 0 |
CN(C(=N)c1ccccc1)c1ccccc1 | CI | 0 |
CN(C(=NO)c1ccccc1)c1ccccc1 | CI | 0 |
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | CI | 0 |
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