smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1C2C=CC1C1C(=O)OC(=O)C21 | 0 |
CCOC1(OCC)C2C=CC1C(COS(=O)(=O)c1ccc(C)cc1)C2COS(=O)(=O)c1ccc(C)cc1 | 0 |
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C(N)=O.O=S(=O)(O)O | 0 |
CC(=N)OC1CC2CCC1(C)C2(C)C.Cl | 0 |
N#CN1C2CCC1CC(=O)C2 | 0 |
O=S(=O)(Nc1ccccc1Cl)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)NN=C2CCC(C(C)(C)C)CC2C)cc1 | 0 |
Cc1ccc(S(=O)(=O)NN=C2C(C)CC(C(C)(C)C)CC2C)cc1 | 0 |
Cc1ccc(S(=O)(=O)NN=C2CCC(C(C)(C)C)CC2Br)cc1 | 0 |
Cc1cc(S(=O)(=O)Nc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nnc3c(C(F)(F)F)cc(Cl)cn23)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nnc3cc(C(F)(F)F)cc(C)n23)c(S)cc1Cl | 1 |
Cc1ccc2nnc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2n1 | 0 |
Cc1cc(S(=O)(=O)Nc2nnc3c4ccccc4cnn23)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nnc3cnc4ccccc4n23)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nc(-c3ccccn3)n[nH]2)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cn3)n[nH]2)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nc(=N)n(-c3ccccc3)[nH]2)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nc(=N)n(-c3ccccn3)[nH]2)c(S)cc1Cl | 1 |
Cc1cc(C(F)(F)F)cc(-n2[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)nc2=N)n1 | 0 |
Cc1cc(S(=O)(=O)Nc2nc(=N)n(-c3cnc4ccccc4n3)[nH]2)c(S)cc1Cl | 0 |
CNC(=NN)NS(=O)(=O)c1cc(C)c(Cl)cc1S | 0 |
Cc1cc(S(=O)(=O)NC(=NN)NCCc2ccccc2)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)NC(=NN)Nc2ccc(Cl)cc2)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)N=C(NN)NNc2cccc(C(F)(F)F)n2)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)NC2=NCCCN2)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)NC2=NCC(C)(C)CN2)c(S)cc1Cl | 0 |
CCC1CCN=C(NS(=O)(=O)c2cc(C)c(Cl)cc2S)N1 | 0 |
Cc1cc(S(=O)(=O)N=c2nc(Nc3ccccc3)[nH]n2C)c(S)cc1Cl | 0 |
Cc1ccc(Nc2nc(=NS(=O)(=O)c3cc(C)c(Cl)cc3S)n(C)[nH]2)cc1 | 0 |
Cc1cc(S(=O)(=O)N=c2nc(Nc3ccc(Cl)cc3)[nH]n2C)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3CCOCC3)n2)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3CCCCC3)n2)c(S)cc1Cl | 0 |
CCC1C(C)C=CN1c1nc(N)nc(NS(=O)(=O)c2cc(C)c(Cl)cc2S)n1 | 1 |
CCN(c1ccccc1)c1nc(N)nc(NS(=O)(=O)c2cc(C)c(Cl)cc2S)n1 | 1 |
Cn1c2c(c3ccccc31)CCN=C2C1CCCOC1=O | 0 |
Cn1c2c(c3ccccc31)CCN1OCC=CC(C(=O)O)C21 | 0 |
O=C1OC2C(I)C3C4CCC3C2C14 | 0 |
COC(=O)C1(SC)C2CCC3C2CCC31 | 0 |
CSC1(C(=O)O)C2CCC3C2CCC31 | 0 |
Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2 | 0 |
COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC | 0 |
ON=C1CC2(N3CCOCC3)CCC1(c1ccccc1)CC2 | 0 |
C=C(C)C12CC3CCC(=NO)C(C1)C3(N1CCOCC1)CC2=NO | 0 |
CC1(O)C2C(=NO)C3CC1(c1ccccc1)CC(C3=NO)C2c1ccccc1 | 0 |
CCCCCCCCCCCC=C(C(=O)CCCO[Si](C)(C)C(C)(C)C)C(=O)OC | 0 |
O=C1CCCCc2cccc(O)c21 | 0 |
OC1CN(OCc2ccccc2)CC(O)C1O | 0 |
CCCCON1CC(O)C(O)C(O)C1 | 0 |
CC(=O)OC1CN(OCc2ccccc2)CC(OC(C)=O)C1OC(C)=O | 0 |
CCCCON1CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1 | 0 |
COc1ccc(C=C2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC | 0 |
COc1ccc2[nH]cc(C3C4CCC(C4)C3NCc3cccc(CNC4C5CCC(C5)C4c4c[nH]c5ccc(OC)cc45)c3)c2c1 | 0 |
CC(C)(C)c1cc(C(=O)Nc2cc(Br)c(Br)cc2S(N)(=O)=O)cc(C(C)(C)C)c1O | 0 |
CN(C)Cc1cc(N=Nc2ccccc2)ccc1O | 0 |
CN(C)Cc1cc(N=Nc2ccccc2Cl)ccc1O | 0 |
CN(C)Cc1cc(N=Nc2cccc(Cl)c2)ccc1O | 0 |
CN(C)Cc1cc(N=Nc2ccc(Cl)cc2)ccc1O | 0 |
CN(C)Cc1cc(N=Nc2c(Cl)cccc2Cl)ccc1O | 0 |
Cc1cccc(N=Nc2ccc(O)c(CN(C)C)c2)c1 | 0 |
Cc1ccc(N=Nc2ccc(O)c(CN(C)C)c2)cc1 | 0 |
Cc1ccc(N=Nc2ccc(O)c(CN(C)C)c2)cc1C | 0 |
Cc1cccc(C)c1N=Nc1ccc(O)c(CN(C)C)c1 | 0 |
CN(C)Cc1cc(N=Nc2ccccc2Cl)cc(CN(C)C)c1O | 0 |
CN(C)Cc1cc(N=Nc2ccccc2)cc(CN(C)C)c1O.Cl | 0 |
CN(C)Cc1cc(N=Nc2ccc(Cl)c(Cl)c2)ccc1O | 0 |
CN(C)Cc1cc(N=Nc2ccc(Cl)cc2)cc(CN(C)C)c1O.Cl | 0 |
CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1.Cl | 0 |
CN(CCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)CCNC(=O)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
CN(CCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)CCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
O=C(NCCNCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
O=C(NCCCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
O=C(NCCNCCNCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
Cl.O=C(NCCCNCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
O=C(NCCCNCCCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
Cl.O=C(NCCCN1CCN(CCCNC(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
O=C(NCCCCCCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
O=C(NCCCCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
COC1CC(C)(N)C(O)C(C)O1 | 0 |
CCCC1(N)CC(OC)OC(C)C1O | 0 |
COC1CC(N)(c2ccccc2)C(O)C(C)O1 | 0 |
COC1CC(C)([N+](=O)[O-])C(O)C(C)O1 | 0 |
COC1CC(C)(NC(=O)C(F)(F)F)C2OC(c3ccccc3)OCC2O1 | 0 |
COC1CC(C)(NC(C)=O)C2OC(c3ccccc3)OCC2O1 | 0 |
CCCC1(NC(=O)C(F)(F)F)CC(OC)OC2COC(c3ccccc3)OC21 | 0 |
CC(=O)OC1C(CN=[N+]=[N-])OCOC(CN=[N+]=[N-])C1OC(C)=O | 0 |
[O-]c1c2cc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc1COC(c1ccccc1)C(c1ccccc1)OCCOCCOC(c1ccccc1)C(c1ccccc1)OC2 | 0 |
[O-]c1c2cc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc1COC(c1ccccc1)C(c1ccccc1)OCc1cccc(n1)COC(c1ccccc1)C(c1ccccc1)OC2 | 0 |
COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O | 0 |
COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(Br)c(=O)[nH]c2=O)CC1O | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1OC(n2cc(Br)c(=O)[nH]c2=O)CC1O | 0 |
COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O | 0 |
COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(I)c(=O)[nH]c2=O)CC1O | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1OC(n2cc(I)c(=O)[nH]c2=O)CC1O | 0 |
BC(=O)NC(CC(C)C)C(=O)NC1c2ccsc2C(=O)C1O.CN(C)C | 0 |
BC(=O)NC(CC(C)C)C(=O)NCC(=O)NC1c2ccsc2C(=O)C1O.CN(C)C | 0 |
O=C(CSCc1cc(S(=O)(=O)O)c2cccnc2c1O)Nc1ccc(C=Cc2ccc(NC(=O)CSCc3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 0 |
NC(=O)c1cccc(N=O)c1 | 0 |
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