smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(Cn1ccnc1[N+](=O)[O-])c1ccc(F)cc1 | CI | 0 |
O=S(=O)(O)O.O=[N+]([O-])c1ccc(-c2csc(=[N+]3CCCCC3)s2)cc1 | CI | 0 |
COc1ccc(-c2csc(=[N+]3CCCCC3)s2)cc1.O=S(=O)(O)O | CI | 0 |
CCN1C(=O)C(N2CCCCC2)SC1=CC(=O)O | CI | 0 |
CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1CC | CI | 0 |
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 | CI | 0 |
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccc(F)cc1 | CI | 0 |
FC(F)(F)c1cccc(N(c2nc(Cl)nc(Cl)n2)c2nc(Cl)nc(Cl)n2)c1 | CI | 0 |
Fc1ccc(N(c2nc(Cl)nc(Cl)n2)c2nc(Cl)nc(Cl)n2)cc1 | CI | 0 |
C=C(C)CN1C(=O)C(C)SC1=NN=C1SCC(=O)N1C | CI | 0 |
NN1C(=O)C(CCO)SC1=NN=C1SC(CCO)C(=O)N1N | CI | 0 |
CN1C(=O)CC(Sc2ccccc2)c2ccccc21 | CI | 0 |
CN1C(=O)CC(Sc2ccccc2)c2cc(Cl)ccc21 | CI | 0 |
COc1ccc(C2(c3ccc(OC)cc3)N=NC3(C)CC32)cc1 | CI | 0 |
CC12CC1C(c1cccc([N+](=O)[O-])c1)(c1cccc([N+](=O)[O-])c1)N=N2 | CI | 0 |
COc1ccc2[nH]c3cc4c(=O)c5cc(OC)ccc5[nH]c4cc3c(=O)c2c1 | CI | 0 |
CCOC(=O)c1cc(Cl)cc2c(=O)c3c(O)c4[nH]c5c(C(=O)OCC)cc(Cl)cc5c(=O)c4c(O)c3[nH]c12 | CI | 0 |
Cc1cc(C)c(S(=O)(=O)Sc2nnnn2-c2ccccc2)c(C)c1 | CI | 0 |
Cc1ccc(S(=O)(=O)Sc2nnnn2-c2ccccc2)cc1 | CI | 0 |
Cc1cc(C)c(S(=O)(=O)Sc2nnnn2C)c(C)c1 | CI | 0 |
Cc1ccc(S(=O)(=O)Sc2nnnn2C)cc1 | CI | 0 |
Cc1cc(C)c(SSc2nnnn2C)c(C)c1 | CI | 0 |
Cc1ccc(SSc2nnnn2C)cc1 | CI | 0 |
CC1=CC(=O)N2CCN=C2S1 | CI | 0 |
COC(=O)C1=CC(=O)N2CCN=C2S1 | CI | 0 |
C1CSCCCSCCCSCCCSC1 | CI | 0 |
OC1CSCCCSCC(O)CSCCCSC1 | CI | 0 |
Cc1ccc2c(c1)sc1n[nH]c(=S)n12 | CI | 0 |
Cc1cc(C)c2c(c1)sc1n[nH]c(=S)n12 | CI | 0 |
COCC12CCC(OC)C34C5CC6(O)C(OC)C=C(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C)C2 | CI | 0 |
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C=C(C5C6OC(=O)c5ccc(OC)c(OC)c5)C(C(OC)C23)C14 | CI | 0 |
COC1C2CC3C4(CCC5C6(C)CCCC53C(C14)N(C)C6)CC21CCC23C4C=C5C6=C(CCC5(CC42)C3O1)C1(C)CC(C6)CN(C)C1 | CM | 1 |
CN1CC2CC3=C(CCC45CC6C(C=C34)C63CCC4(CC67CCC8C9(C)CCCC8%10C(C6CC4CC7%10)N(C)C9)OC53)C(C)(C2)C1 | CI | 0 |
C=C1C2CCC3C(CCC4C5(C)CCCC43C3OCCN3C5)(C2)C1OC(C)=O | CI | 0 |
C=C1C2CCC3C(CCC4C5(C)CCCC43C3OCCN3C5)(C2)C1O | CI | 0 |
CN1C(=O)c2ccccc2Cc2c(Cl)ncnc21 | CI | 0 |
CN(C)c1ncnc2c1Cc1ccccc1C(=O)N2C | CA | 1 |
C=C1OC(OC)CC(N)C1O | CI | 0 |
CC(=O)C(C(C)=O)=C1CCCC(O)O1 | CI | 0 |
COC1=CC2C3Cc4c(-c5cc(OC)c(O)c6c5CC5C7C=C(OC)C(=O)CC67CCN5C)cc(OC)c(O)c4C2(CCN3C)CC1=O | CI | 0 |
COC1=CC2C3Cc4c(-c5cc(OC)c(O)c6c5CC5C7C=C(OC)C(=O)CC67CCN5C)cc(OC)c(O)c4C2(CCN3C)CC1=O.O=C(O)C(O)C(O)C(=O)O | CI | 0 |
CN1C(=O)Cn2c(n[nH]c(=O)c2=O)-c2cc(Cl)ccc21 | CI | 0 |
CN(C)CCn1nc2n(c(=O)c1=O)CC(=O)N(C)c1ccc(Cl)cc1-2 | CI | 0 |
O=C1Oc2ccccc2C(=O)C1=C1C=C(c2ccccc2)SS1 | CI | 0 |
COc1ccc(C2=CC(=C3C(=O)Oc4ccccc4C3=O)SS2)cc1 | CI | 0 |
N=C(N)N1CCNc2ccccc2C1.O=[N+]([O-])O | CI | 0 |
CC(C)=CCN1Cc2cccc([N+](=O)[O-])c2NCC1C | CI | 0 |
Cc1ccc2c(c1)N=Cc1ccccc1O2 | CI | 0 |
Clc1ccc2c(c1)Oc1ccccc1C=N2 | CI | 0 |
O=c1cc2cccccc-2o1 | CI | 0 |
Cc1cc(C)c2cc(=O)oc-2c(C)c1 | CI | 0 |
Cc1ccccc1N1C(=O)CC2(CCCC2)C1=O | CI | 0 |
O=C1CC2(CCCC2)C(=O)N1c1cccc([N+](=O)[O-])c1 | CI | 0 |
CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1 | CI | 0 |
CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1 | CI | 0 |
Cc1c([N+](=O)[O-])oc2c1C(=O)N([N+](=O)[O-])CCC2 | CI | 0 |
Cc1c([N+](=O)[O-])oc2c1C(=O)NCCC2 | CI | 0 |
CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C | CA | 1 |
CC=CCC(C)C(OS(=O)(=O)O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C.[NaH] | CM | 1 |
C=C1C(=O)OC2C=C(CCC(C)=O)C(C)C(OC(C)=O)CC12 | CI | 0 |
C=C1C(=O)OC2C=CCCCC12 | CI | 0 |
N#CN=CN1CCN(c2ccccn2)CC1 | CI | 0 |
O=C(CCl)N1CCN(c2ccccn2)CC1 | CI | 0 |
COc1cc(Cc2nnc(Nc3ccccc3)nc2O)cc(OC)c1OC | CI | 0 |
COc1ccc(Cc2nnc(Nc3ccc(Br)cc3)nc2O)cc1OC | CI | 0 |
[O-][n+]1c(CCl)nc2ccccc2c1-c1ccccc1F | CI | 0 |
N#CSCc1nc2ccc(Cl)cc2c(-c2ccccc2)[n+]1[O-] | CI | 0 |
C=C1CC2(CCOc3ccc(Cl)cc32)OC1=O | CI | 0 |
C=C1CC2(CCOc3ccccc32)OC1=O | CI | 0 |
COC(=O)C1c2c(C)cc3n2C(C=CC3)C1C(=O)OC | CI | 0 |
COC(=O)C1c2c(C)cc3n2C(C=C(C)C3)C1C(=O)OC | CM | 1 |
Nc1c(C(=O)O)sc2ncccc12 | CI | 0 |
CCOC(=O)CSc1cc(C)c2c(N)c(C(=O)OCC)sc2n1 | CI | 0 |
O=S(Cc1ccc2c(c1)OCO2)c1ccccc1 | CI | 0 |
O=S(Cc1cc2c(cc1Br)OCO2)c1ccccc1 | CI | 0 |
CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)CCC4(COC(=O)C1O)C2(C)C31CO1 | CI | 0 |
CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)C(O)CC4(COC(=O)C1O)C2(C)C31CO1 | CI | 0 |
NCC=C1C2CC3CC(C2)CC1C3 | CI | 0 |
COC(=O)C=C1C2CC3CC(C2)C(O)C1C3 | CI | 0 |
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3 | CI | 0 |
CCCC1(CC(=O)O)OCCc2c1[nH]c1ccccc21 | CI | 0 |
N=c1nnn(N)[nH]1 | CI | 0 |
N=c1nn[nH]n1NC(=O)NCCCl | CI | 0 |
COc1cc2c(cc1OC)C(CSC)Cc1cc(OC)c(OC)cc1N(C)CCC2 | CI | 0 |
COc1cc2c(cc1O)C(CSC)Cc1cc(OC)c(OC)cc1N(C)CCC2 | CI | 0 |
COc1cc2c(cc1O)C(C)Cc1cc3c(cc1N(C)CC2)OCO3 | CI | 0 |
COc1cc2c(cc1O)C(CSC)Cc1cc3c(cc1N(C)CC2)OCO3 | CI | 0 |
O=C1OC(c2ccccc2)c2cccnc21 | CI | 0 |
COc1ccc(C2OC(=O)c3ncccc32)cc1 | CI | 0 |
Cn1c(=O)c2c(nnc(-c3ccccc3)[n+]2[O-])n(C)c1=O | CI | 0 |
CN(C)c1ccc(-c2nnc3c(c(=O)n(C)c(=O)n3C)[n+]2[O-])cc1 | CI | 0 |
Cn1nc(-c2ccc(Cl)c(Cl)c2)nc2c(=O)n(C)c(=O)nc1-2 | CI | 0 |
COc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1OC | CI | 0 |
Cn1c(=O)c2nc(-c3ccccc3)nnc2n(C)c1=O | CI | 0 |
Cn1c(=O)c2nc(-c3ccccc3)nnc2n(CCO)c1=O | CI | 0 |
CCSSC1(C)C(=O)N2CCCC2C(=O)N1C | CI | 0 |
CCSSC12CCCN1C(=O)C(C)N(C)C2=O | CI | 0 |
CCSSC12CCCN1C(=O)C1CCCN1C2=O | CI | 0 |
CC12CCCN1C(=O)C1(C)CCCN1C2=O | CI | 0 |
O=S(=O)(SC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 | CI | 0 |
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