smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cn1c2ccccc2c2cc(N3CCCC3)c3c(c21)C(=O)N(c1ccccc1)C3=O | 0 |
CCOC(=O)Cc1[nH]c(C(=O)c2ccccc2)cc1C(=O)c1ccccc1 | 0 |
O=c1c2cccnc2cc(-c2ccccc2)n1CCO | 0 |
Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2C(=O)C(S(=O)(=O)c4ccccc4)=CCC32)cc1 | 0 |
CCOP(=O)(c1ccccc1)C(C[Sn](C)(C)Cl)P(=O)(OC(C)C)OC(C)C | 0 |
CC(C)OP(=O)(OC(C)C)C(C[Sn](C)(C)Cl)P(=O)(c1ccccc1)c1ccccc1 | 0 |
C[Sn](C)(Cl)CC(P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1 | 0 |
CC(C)OP(=O)(OC(C)C)C(C[Sn](C)(C)Br)P(=O)(OC(C)C)OC(C)C | 0 |
CC1(C)C2CC1C(CCCCCC1c3cc(-c4ccccn4)ncc3C3CC1C3(C)C)c1cc(-c3ccccn3)ncc12 | 0 |
CC(=NNC(=S)N(C)C)c1cccnn1 | 0 |
CC(NNC(=S)N1CCCC1)c1cccnn1 | 0 |
CC(NNC(=S)N1CCCCCC1)c1cccnn1 | 0 |
C=C(Cc1ccc2c(c1)OCO2)C(=C)Cc1ccc(O)cc1O | 0 |
C=C(Cc1ccc(O)cc1)C(=C)Cc1ccc(O)cc1 | 0 |
N#CCCC1(CCC#N)S(=O)(=O)OCCOS1(=O)=O | 0 |
CCNC(=S)NNC(=O)C12CC3CC(CC(C3)C1)C2 | 0 |
O=C(NNC(=S)NC1CCCCC1)C12CC3CC(CC(C3)C1)C2 | 0 |
O=C(NNC(=S)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2 | 0 |
O=C(NNC(=S)Nc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 | 0 |
O=C(NNC(=S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2 | 0 |
C=CCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S | 1 |
S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1-c1ccc(Cl)cc1 | 0 |
Nn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S | 0 |
Cn1c(SCc2ccc(F)cc2)nnc1C12CC3CC(CC(C3)C1)C2 | 0 |
Clc1ccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1 | 0 |
Fc1ccccc1-c1nn2c(C34CC5CC(CC(C5)C3)C4)nnc2s1 | 0 |
O=[N+]([O-])c1ccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)c(Cl)c1 | 0 |
c1csc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)c1 | 0 |
C1C2CC3CC1CC(c1nn4c(C56CC7CC(CC(C7)C5)C6)nnc4s1)(C2)C3 | 0 |
Clc1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1 | 0 |
O=[N+]([O-])c1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1 | 0 |
O=[N+]([O-])c1cc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc([N+](=O)[O-])c1 | 0 |
c1csc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)c1 | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCc3ccccc3)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCOc3ccc(I)cc3)O2)c(=O)[nH]c1=O | 1 |
O=C(O)CCCCCCCCCOc1ccccc1 | 0 |
O=C(O)CCCCCCCCCCOc1ccc(I)cc1 | 0 |
O=C(O)CCCCCCCCCCCF | 0 |
CCSCCCCCCCCCCC(=O)O | 0 |
O=C(O)CCCCCCCCCCCc1ccccc1 | 0 |
COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3 | 0 |
C#CCCOC1(OC)N=NC(C)(C)O1 | 0 |
CCC(C)[NH+]1c2cccc[n+]2[OH+][Cu-3]12[OH+][n+]1ccccc1[NH+]2C(C)CC | 0 |
CC(=NNC(=S)NC1CCCCC1)c1ccccn1 | 0 |
CCN(CC)C1=N[N+]2=C(C)c3cccc[n+]3[Ni-4]234([SH+]1)[SH+]C(N(CC)CC)=N[N+]3=C(C)c1cccc[n+]14 | 0 |
CCN(CC)C(=S)NN=C(C)c1cccc[n+]1[O-] | 0 |
Cc1ccc(NC(=S)Nc2ccccc2C)nc1 | 0 |
[BrH+][Co-4]12([BrH+])([S+]=C(Nc3ccccc3)Nc3cccc[n+]31)[S+]=C(Nc1ccccc1)Nc1cccc[n+]12 | 0 |
CCCc1cc(=O)oc2c3c(cc(OC(C)C)c12)OC(C)C(C)C3=O | 1 |
CC(C)=CCc1ccc2[nH]c3c(c2c1)C(=O)C(=O)C(C)=C3C(O)C(C)O | 0 |
Cc1cc2c(O)c(c1)CN(Cc1ccccc1)Cc1cc(C)cc(c1O)CN(Cc1ccccc1)Cc1cc(C)cc(c1O)CN(Cc1ccccc1)C2 | 0 |
COc1ccc(C=C2CN(C)CC(=Cc3ccc(OC)cc3)C2=O)cc1.Cl | 0 |
CN1CC(=Cc2ccc(Cl)cc2)C(=O)C(=Cc2ccc(Cl)cc2)C1.Cl | 0 |
CN1CC(=Cc2ccccc2[N+](=O)[O-])C(=O)C(=Cc2ccccc2[N+](=O)[O-])C1.Cl | 0 |
CN1CC(=Cc2ccccc2)C2=C(C1)C(c1ccccc1)NC(=S)N2.Cl | 0 |
CN1CC(=Cc2ccc(Cl)cc2)C2=C(C1)C(c1ccc(Cl)cc1)NC(=S)N2.Cl | 0 |
NCCCCNCCCN1CCOC1=O | 0 |
NCCCNCCCCN1CCOC1=O | 0 |
O=C(O)CCCCCCCCCCCOc1ccccc1 | 0 |
COCCCCCCCCCCCC(=O)O | 0 |
COCCCCCCCCCCC(=O)O | 0 |
CCCCCCCCCCOCCC(=O)O | 0 |
CCCCCOCCCCCCCC(=O)O | 0 |
COC(OC)(c1ccccc1)C(Br)Br | 0 |
COC(OC)(c1ccccc1)C(I)I | 0 |
N#Cc1cc2c(cc1C#N)C(Nc1cccc(N)n1)=NC2=Nc1cccc(N)n1 | 0 |
c1cc2nnc1SCCCSc1ccc(nn1)SCCCSc1ccc(nn1)SCCCS2 | 0 |
c1cc2nnc1SCCCSc1ccc(nn1)SCCCS2 | 0 |
Cl.Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1 | 0 |
C=CC1(C)CCC2(C)C(CCC3(C)C2CC(O)C(O)C3(C)O)C1 | 0 |
CC=C(C)C(=O)OC(CC(C)C1CC(c2ccoc2)OC1=O)C1(C)C(=O)CCC2OC21C | 0 |
CC1CC(=O)C2(C)C3(C)OC3CCC2(O)C12CC(c1ccoc1)OC2=O | 0 |
COc1ccc2oc(=O)c3c(c2c1C)OC(C)(C)C=C3 | 0 |
CC(=O)OC(Cc1c(O)c2c(C)cccc2oc1=O)C(C)(C)O | 0 |
COc1ccc2oc(=O)c(CC=C(C)C)c(O)c2c1C | 0 |
COc1ccc2c(c1C)C(=O)C(O)(CC=C(C)C)O2 | 0 |
COc1ccc2oc(OC)c(CC=C(C)C)c(=O)c2c1C | 0 |
C=CC(C)(C)c1c(OC)oc2ccc(OC)c(C)c2c1=O | 0 |
CC1=CC(CC2(C)c3c(c4c(C)cccc4oc3=O)OC2C)OC1=O | 0 |
Cc1cccc2c1C13OC(C)C4(C)CC5OC(=O)C1(C)C5C43C(=O)O2 | 0 |
CC1CC(CC2(C)c3c(c4ccccc4oc3=O)OC2C)OC1=O | 0 |
C=CC1(C)CC2(C=C(CO)C(O)O2)Oc2c1c(=O)oc1cccc(C)c21 | 0 |
C=C(C)C(=O)OC1CC(COC(C)=O)C2CC=C(CO)C2C2OC(=O)C(=C)C12 | 0 |
C=C(C)C(=O)OC1CC(COC(C)=O)C2CC=C(C)C2C2OC(=O)C(=C)C12 | 0 |
C=C(C)C(=O)OC1CC2(CO)OC2CCC(COC(C)=O)=CC2OC(=O)C(=C)C21 | 0 |
C=C(C)C(=O)OC1CC(CO)=CCCC(=C)C(OC(C)=O)C2OC(=O)C(=C)C12 | 0 |
Cc1ccc2nc(O)c(-c3cnc(O)nn3)c(O)c2c1 | 1 |
CCOC(=O)C1=CN(Cc2ccccc2)C2ON=C(c3ccc(Cl)cc3)C2C1 | 0 |
CCOC(=O)OC(=Cc1ccc(OC)cc1)c1c(OC(=O)OCC)n(C(=O)OCC)c2ccccc12 | 0 |
CCOC(=O)Oc1cc2c(ccn2C)c2c1c1ccccc1n2C(=O)OCC | 1 |
CCOC(=O)Oc1cc2ccsc2c2c1c1ccccc1n2C(=O)OCC | 0 |
O=C1CCSc2c(cnc3ccccc23)N1 | 0 |
Cc1cn(C2CCN(CC3COC(C)(C)O3)O2)c(=O)[nH]c1=O | 0 |
O=c1c2ccccc2c2c1c1c3ccccc3c(=O)c1c1c3ccccc3c(=O)c21 | 0 |
COC(=O)C=C(C(=O)OC)c1c(C)cc2c(C)cc(C)cc(C)c1-2 | 0 |
COc1ccc(OC2OC(CO)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1 | 0 |
COc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 | 0 |
COc1ccc(OC2OC(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)C(O)C(O)C2O)cc1 | 0 |
COc1ccc(CCN2CCOCC2)cc1.Cl | 0 |
Nc1ncc(CN2CCOCC2)c(-c2ccccc2O)n1 | 0 |
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