smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=P1(Nc2ccccc2)OCCCN1Cc1ccc(Cl)c(Cl)c1 | CI | 0 |
O=C(O)CC1(CC(=O)Nc2nccs2)CCCCC1 | CI | 0 |
CC(C)(C)C1CCC(CC(=O)O)(CC(=O)Nc2nccs2)CC1 | CI | 0 |
NC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(N)=O)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1 | CI | 0 |
CCNC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCC)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1 | CI | 0 |
O=C1C(=Cc2ccccc2Cl)CCCCC1=Cc1ccccc1Cl | CI | 0 |
O=C1C(=Cc2ccccc2)CCCCC1=Cc1ccccc1 | CI | 0 |
Cc1ccc(Oc2nc(Cl)nc(Oc3ccc(C)cc3)n2)cc1 | CI | 0 |
C=C(C)c1nc(Oc2ccccc2)nc(Oc2ccccc2)n1 | CI | 0 |
CN1C(=O)C(O)Nc2ncncc21 | CI | 0 |
CCOC(=O)C1(O)Nc2ncncc2N(C)C1=O | CI | 0 |
Cn1cnc2c(C#N)c(C#N)nn2c1=O | CI | 0 |
Cc1nn2c(=O)[nH]cnc2c1Cl | CI | 0 |
COc1ccc(C(=O)C2COC(=O)C2=O)cc1OC | CI | 0 |
O=C1OCC(C(=O)c2cccc(O)c2)C1=O | CI | 0 |
[O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 | CI | 0 |
Cc1csc2[nH]c3ccccc3[n+]12.[O-][Cl+3]([O-])([O-])O | CI | 0 |
Cc1c(C)c(C)c2c(c1C)CC2=O | CI | 0 |
COc1ccc2c(c1OC)C(=O)C2 | CI | 0 |
CCOC(=O)C(C#N)=C1SSC(=C(C#N)C(=O)OCC)S1 | CI | 0 |
CSC(=O)C=C1SSC(=CC(=O)SC)S1 | CI | 0 |
NC(=O)C12C(=O)NC(=O)C1(C(=O)O)C21CCCC1 | CI | 0 |
CN1C(=O)C2(C#N)C3(CCCC3)C2(C#N)C1=O | CI | 0 |
CCOC(=O)c1no[n+]([O-])c1C(=O)OCC | CI | 0 |
Cc1c(C=CC(=O)O)no[n+]1[O-] | CI | 0 |
Cc1cc(O)nc(NN=Cc2ccc(Cl)c(Cl)c2)n1 | CI | 0 |
Cc1nc(NN=Cc2ccccc2Cl)nc(O)c1CCO | CI | 0 |
O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34 | CI | 0 |
CC(=O)OC(OC(C)=O)c1ccc2ccc3cccc4ccc1c2c34 | CI | 0 |
O=C(O)C12C(=O)NC(=O)C1(C(=O)O)C21CCCCC1 | CI | 0 |
O=CNC12C(=O)NC(=O)C1(C(=O)O)C21CCCCC1 | CI | 0 |
N#CC1(C#N)C(C#N)(C#N)C12CCCC2 | CI | 0 |
COC(=O)C1(C(=O)OC)C2(CCCC2)C1(C(=O)OC)C(=O)OC | CI | 0 |
CN1C(=O)C2(C#N)C(C)(C)C2(C#N)C1=O | CI | 0 |
CC1(C)C2(C(N)=O)C(=O)NC(=O)C12C(=O)O | CI | 0 |
O=C(Nc1ccccc1S)OCc1ccccc1 | CM | 1 |
COc1cc(COC(=O)N(CC(=O)O)c2ccccc2)c([N+](=O)[O-])cc1OC | CI | 0 |
O=c1onc(-c2ccccc2)c2ccccc12 | CI | 0 |
COc1ccc(-c2noc(=O)c3ccccc23)cc1 | CI | 0 |
CCOC(=O)c1cc(C(=O)OCC)c2ccccn2c1=O | CI | 0 |
COC(=O)c1cc(C(=O)O)c(=O)n2ccccc12 | CI | 0 |
Nc1ccccc1C=C1Sc2cc[nH]c2C1=O | CI | 0 |
CN(C)Cc1c[nH]c2c1SC(=Cc1ccccc1)C2=O | CI | 0 |
CSC1OC(C)(C)OC1=O | CI | 0 |
CC1(C)OC(=O)C(CC(=O)O)O1 | CI | 0 |
CC(C=NNC(=N)N)=NNC(=N)N.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O | CI | 0 |
O=C(O)c1cc(Cc2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O | CI | 0 |
O=C(O)C1(C(=O)O)CC2C3C=CC(C3)C2C1 | CI | 0 |
OCC1(CO)CC2C3C=CC(C3)C2C1 | CI | 0 |
Cc1ccc(OP2(=O)Nc3ccccc3S2)cc1 | CI | 0 |
O=P1(Oc2ccccc2)Nc2cc(Cl)ccc2S1 | CI | 0 |
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(cc1)Oc1cc(ccc1O)CC3N(C)CC2)N(C)CC4 | CI | 0 |
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1ccc(cc1)Oc1cc(ccc1O)CC3N(C)CC2)N(C)CC4 | CI | 0 |
O=C1O[Cu-3]2(Oc3c(I)cc(I)cc31)Oc1ccc([N+](=O)[O-])c3ccc[n+]2c13 | CI | 0 |
O=C1O[Cu-3]2(Oc3ccccc31)Oc1cccc3ccc[n+]2c13 | CI | 0 |
CNc1ccc(C=C2c3ccccc3-c3ccccc32)cc1 | CI | 0 |
CN(C)c1ccc(C=C2c3ccccc3-c3ccccc32)cc1 | CI | 0 |
O=[N+]([O-])c1cccc(C=NNC2=CS(=O)(=O)C=C2)c1 | CI | 0 |
O=C(O)c1ccccc1C=NNC1=CS(=O)(=O)C=C1 | CI | 0 |
CC(C)(C)C1CCC2(CC1)CCN(CCCN1CCOCC1)CC2 | CI | 0 |
C1CCC2(CC1)CCN(CCCN1CCOCC1)CC2 | CI | 0 |
CCC12CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(c4cc5c(cc4OC)N(C)C4C(O)(C(=O)OC)C(OC(C)=O)C6(CC)C=CCN7CCC54C76)CC(C3)C1O2.O=S(=O)(O)O | CI | 0 |
CCC12CN3CC(CC(C(=O)OC)(c4cc5c(cc4OC)N(C)C4C(O)(C(=O)OC)C(OC(C)=O)C6(CC)C=CCN7CCC54C76)c4[nH]c5ccccc5c4CC3CC(C)=O)C1O2 | CI | 0 |
c1ccc2[nH]c(-c3cscn3)nc2c1 | CI | 0 |
CCOC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1 | CI | 0 |
CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1 | CI | 0 |
CC1CCCC=CC2CC(OC(=O)CN(C)C)CC2C(O)C=CC(=O)O1 | CI | 0 |
CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O | CI | 0 |
CC(C)(C)CC1=CC(=O)C(C2=CC(=O)C(CC(C)(C)C)=CC2=O)=CC1=O | CI | 0 |
CN1c2ccccc2NP1(=S)Oc1ccccc1 | CI | 0 |
O=[N+]([O-])c1ccc2c(c1)NP(=S)(Oc1ccccc1)N2 | CI | 0 |
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CO)c(O)c3c(c1O2)C(O)OC3=O | CI | 0 |
COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O | CI | 0 |
CCCCCCCCCCCC1=C(O)C(=O)C(CC2=C(O)C(=O)C(CCCCCCCCCCC)=C(O)C2=O)=C(O)C1=O | CI | 0 |
CCCCCCCCCCCCCC1=C(O)C(=O)C(CC2=C(O)C(=O)C(CCCCCCCCCCCCC)=C(O)C2=O)=C(O)C1=O | CI | 0 |
Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C)CC1 | CI | 0 |
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 | CI | 0 |
CC(C)(N)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O | CI | 0 |
CC1(C)C(=O)N2CCSC21 | CI | 0 |
COc1cc2c(c(OC)c1OC)C1CCCCC1SCC2=O | CI | 0 |
COc1ccc2c(c1OC)C1CCCCC1SCC2=O | CI | 0 |
CN1CCC(CNC(=O)CCCCCCCCC(=O)NCC2(c3ccccc3)CCN(C)CC2)(c2ccccc2)CC1 | CM | 1 |
O=C(CCCCCCCCC(=O)NCC1(c2ccccc2)CCNCC1)NCC1(c2ccccc2)CCNCC1 | CI | 0 |
CCC1C(c2ccccc2)=CCC(C(=O)O)C1C | CI | 0 |
CC(=O)NC(C)(C)C1CCC(C)=C(c2ccccc2)C1 | CI | 0 |
Cc1ccc2c(ccc(C=Cc3cc(C)c4cccnc4c3O)[n+]2C)c1 | CI | 0 |
CCOc1ccc2c(ccc(C=Cc3cc(C)c4cccnc4c3O)[n+]2C)c1 | CI | 0 |
Cn1c(=O)c2nc3c(=O)n(C)c(=O)n(C)c3nc2n(C)c1=O | CI | 0 |
Cn1c(=O)c2nc3c(=O)n(C)c(=O)n(CC(N)=O)c3nc2n(C)c1=O | CI | 0 |
COC(=O)C1c2cc3c(c(O)c2C(O)CC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O | CI | 0 |
COC1CC(C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O | CI | 0 |
Cn1cnc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c21 | CI | 0 |
CSc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2n1C | CI | 0 |
Cc1ccc2c(ccc(C=Cc3ccc(O)c4ncccc34)[n+]2C)c1 | CI | 0 |
CCOc1ccc2c(ccc(C=Cc3ccc(O)c4ncccc34)[n+]2C)c1 | CI | 0 |
O=C(c1ccc([N+](=O)[O-])cc1)c1no[n+]([O-])c1C(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1cc(C)c(C(=O)c2no[n+]([O-])c2C(=O)c2c(C)cc(C)c(Br)c2C)c(C)c1Br | CI | 0 |
CC(=O)OC1C2C(CC(C)C3C=CC(=O)C31C)OC(=O)C2C | CI | 0 |
C=C(C)C(=O)OC1C2C(C)C(=O)OC2C(O)C(C)C2C=CC(=O)C21C | CI | 0 |
C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(O)C12 | CI | 0 |
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