smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(CCN1CCCC(O)C1COC(=O)C(O)(c1ccccc1)c1ccccc1)NCc1ccccc1 | CI | 0 |
O=C1NCC2(CCN(CC3COc4ccccc4O3)CC2)N1c1ccccc1 | CI | 0 |
CN1C(=O)N(c2ccccc2)C2(CCN(CC3COc4ccccc4O3)CC2)C1=O | CI | 0 |
Cl.O=C(CCCN1CCC2(CC1)C(=O)NC(=O)N2c1ccccc1)c1ccc(F)cc1 | CI | 0 |
O=C1NCC2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)N1c1ccccc1 | CI | 0 |
O=C(CCCN1CCC2(CC1)C(NC1CCCCC1)=NC(=O)N2c1ccccc1)c1ccc(F)cc1 | CI | 0 |
O=C1N=C(NC2CCCCC2)C2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)N1c1ccccc1 | CI | 0 |
O=C1NCC2(CCNCC2)N1c1ccccc1 | CI | 0 |
CN1CCC2(CC1)C(NC1CCCCC1)=NC(=O)N2c1ccccc1.Cl | CI | 0 |
Cl.Fc1ccc(C2(CCCN3CCc4[nH]c5cc(F)ccc5c4C3)OCCO2)cc1 | CI | 0 |
c1ccc(CCN2CCc3[nH]c4ccccc4c3C2)cc1 | CI | 0 |
C(#CC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 | CI | 0 |
O=C1NC(=O)C2(CCN(Cc3ccccc3)CC2)N1c1ccccc1 | CI | 0 |
S=C1N=C(NC2CCCCC2)C2(CCN(CCc3ccccc3)CC2)N1c1ccccc1 | CI | 0 |
CN1CCC2(CC1)C(NC1CCCCC1)=NC(=S)N2c1ccccc1 | CI | 0 |
O=C1N=C(NC2CCCCC2)C2(CCN(CCc3ccccc3)CC2)N1c1ccccc1 | CI | 0 |
Cl.O=C(CCCN1CCC2(CC1)NC(=O)c1ccccc1O2)c1ccc(F)cc1 | CI | 0 |
CN1c2ccccc2C(=O)NC12CCN(CCCC(=O)c1ccc(F)cc1)CC2.Cl | CI | 0 |
O=C1NC2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)Oc2ccccc21 | CI | 0 |
O=C(OC1CN2CCC1CC2)C1(c2ccccc2)COc2ccccc21 | CI | 0 |
CN1c2ccccc2C(=O)NC12CCN(CC1COc3ccccc3O1)CC2 | CI | 0 |
Cl.O=C(CCCc1cccc2[nH]c3c(c12)CN(Cc1ccccc1)CC3)c1ccc(F)cc1 | CI | 0 |
O=C1NC2(CCN(CCc3ccccc3)CC2)Oc2ccccc21 | CI | 0 |
O=C1NCC2(CCN(Cc3ccccc3)CC2)N1 | CI | 0 |
CN1c2ccccc2C(=O)NC12CCNCC2 | CI | 0 |
O=C1NCC2(CCNCC2)N1 | CI | 0 |
c1ccc(CN2CCC3(N4CCOCC4)C(C2)N=NN3c2ccccc2)cc1 | CI | 0 |
CN1c2ccccc2C(=O)NC12CCN(Cc1ccccc1)CC2 | CI | 0 |
CCN(CC)Cc1nc(C2CCC([N+](=O)[O-])O2)no1 | CI | 0 |
CC(Cc1ccccc1)N(C)Cc1nc(C2CCC([N+](=O)[O-])O2)no1 | CI | 0 |
c1ccc(CN2CCC(=NN3CCCCC3)CC2)cc1 | CI | 0 |
CC(C)C1=C(Cc2ccccc2)C(=O)OC1=Cc1cc(Cl)c(O)c(Cl)c1 | CI | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)OC(C)C(C)C3=O | CA | 1 |
COC(=O)C1=C(C(=O)OC)SC(=C2c3ccsc3-c3sccc32)S1 | CI | 0 |
Clc1ccc2sc(-n3ccc4ccccc43)nc2c1 | CI | 0 |
N#Cc1nc(C2=C(Cl)c3ccccc3OC2)[nH]c1C#N | CI | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccc(-c2ccccc2)cc1 | CI | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1cccc2ccccc12 | CM | 1 |
CC(=O)CCNc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc3ccc4ccccc4c23)cc1 | CI | 0 |
C(=Cc1cc(-c2ccc3ccccc3n2)nc2ccc3ccccc3c12)c1ccc2ccccc2n1 | CI | 0 |
O=[N+]([O-])c1ccc(C=Cc2cc(-c3ccccc3)nc3ccc4ccccc4c23)cc1 | CI | 0 |
C(=Nc1ccc(-c2cc(-c3ccccc3)nc3ccc4ccccc4c23)cc1)c1ccccc1 | CI | 0 |
O=C(C(=O)c1cc(-c2ccccc2)nc2ccc3ccccc3c12)c1ccccc1 | CI | 0 |
CC1C(C)(C)C23CC12C1(OCCO1)C3Br | CI | 0 |
O=C(c1nsc(Cl)c1Cl)N1CCCCC1 | CI | 0 |
Clc1c(C(Cl)(Cl)Cl)nsc1N1CCCCC1 | CI | 0 |
O=[N+]([O-])C(=C1OCCS1)C(Cl)=C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(=C(Sc1ccccc1)Sc1ccccc1)C(Cl)=C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(=C(Nc1ccccc1)SCc1ccccc1)C(Cl)=C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(SCc1ccccc1)N1CCCCC1 | CI | 0 |
O=[N+]([O-])C(C=C(n1nnc2ccccc21)n1nnc2ccccc21)=C(n1nnc2ccccc21)n1nnc2ccccc21 | CI | 0 |
O=[N+]([O-])C(C=C(Cl)n1nnc2ccccc21)=C(Cl)n1nnc2ccccc21 | CI | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(n1nnc2ccccc21)n1nnc2ccccc21 | CI | 0 |
O=C1NNC(=O)C2C3c4ccccc4C(c4ccccc43)C12 | CI | 0 |
CC(=O)OC12c3ccccc3C(c3ccccc31)C1C(=O)N(Nc3ccccc3)C(=O)C12 | CI | 0 |
CC(=O)OC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccccn3)C(=O)C12 | CI | 0 |
O=C(NN=C1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1 | CI | 0 |
O=C1NC2(CCN(Cc3ccccc3)CC2)Oc2ccccc21 | CI | 0 |
N#CC(CCN1CCC(Nc2ccccc2)(c2nnnn2C2CCCCC2)CC1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(=O)N(c1ccccc1)C1(c2nnnn2C2CCCCC2)CCN(Cc2ccccc2)CC1 | CI | 0 |
c1ccc(CN2CCC(Nc3ccccc3)(c3nnnn3Cc3ccccc3)CC2)cc1 | CI | 0 |
COc1ccc(-n2nnnc2C2(Nc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 | CI | 0 |
COc1cc(C(=O)NC(CCN)(c2ccccc2)c2ccccc2)cc(OC)c1OC | CI | 0 |
COc1cc(C2NCCC(c3ccccc3)(c3ccccc3)N2)cc(OC)c1OC.Cl | CI | 0 |
c1ccc(NC2(c3nnnn3C3CCCCC3)CCNCC2)cc1 | CI | 0 |
CN(C)c1ccc(-c2nc(O)c3ccccc3[n+]2C)cc1 | CI | 0 |
N=C(N)N1CCC(N2CCOCC2)CC1.O=S(=O)(O)O | CI | 0 |
COc1ccccc1N1CCN(CCCNC(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 | CI | 0 |
Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O | CI | 0 |
O=C1CCCN1CC#CCN1CC2C3CCC(C3)C2C1 | CI | 0 |
CCCOC(C(=O)OC1CCC2CCC1N2C)(c1ccccc1)c1ccccc1 | CI | 0 |
COc1cc(C(=O)OC2CCC3CCC2N3C)cc(OC)c1OC | CI | 0 |
O=C(CCCCCCCCC(=O)NCC1(c2ccccc2)CCN(Cc2ccccc2)CC1)NCC1(c2ccccc2)CCN(Cc2ccccc2)CC1 | CI | 0 |
OCC12COC(c3ccccc3)N1C(c1ccccc1)OC2 | CI | 0 |
C=C1CN(C2=NCCO2)C1 | CI | 0 |
FC1(F)SC2C(C1(F)F)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | CI | 0 |
CN1CCN(C2=NCCO2)CC1 | CI | 0 |
C1CCC2C(C1)CCCC2NC1=NCCO1 | CI | 0 |
FC1=C2C3CCC(C3)C2C1(F)F | CI | 0 |
FC1(F)[Se]C2C3CCC(C3)C2C1(F)F | CI | 0 |
FC1C2=C(SC1(F)F)C1CCC2C1 | CI | 0 |
CN(C)C=Nc1cccc2c1NSN2 | CI | 0 |
FC(F)(F)C1(C(F)(F)F)C2CCC3(CC(F)(F)C(F)(F)S3)C1C2 | CI | 0 |
CC12CCCCC1=C(F)C(F)(F)S2 | CI | 0 |
FC1=C2CCCCCC2SC1(F)F | CI | 0 |
CC12CCC(CC(=O)C1=C(Br)I)C2(C)C | CI | 0 |
Cc1cn(C2CC3C(CON3C)O2)c(=O)[nH]c1=O | CI | 0 |
Cn1ccc2c(c1=O)C(=O)OC2(C)C | CI | 0 |
Nc1ncnc2c1nnn2C1CCC(CP(=O)(O)O)C1 | CI | 0 |
NC(=O)c1ncn(C2CCC(CP(=O)(O)O)C2)c1N | CI | 0 |
NC(=O)c1ncn(C2C=CC(CP(=O)(O)O)C2)c1N | CI | 0 |
O=C(CC(=O)N(C(=O)C=Cc1ccccc1)c1ccc(Cl)cc1)N1N=C(c2ccccc2)C(N=Nc2cccc([N+](=O)[O-])c2)C1=O | CI | 0 |
CC(=O)N(CC(=O)C(=O)NNc1ccoc1)c1ccc(Cl)cc1 | CI | 0 |
O=C(CC(=O)N(C(=O)c1ccccc1)c1ccc(Cl)cc1)NN=Cc1cc(N=Nc2ccccc2Cl)ccc1O | CI | 0 |
CC1=NN(C(=O)CC(=O)NC(=O)C=Cc2ccccc2)C(=O)C1N=Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC[N+]1(CC)CCN[Pd-2]12[n+]1ccccc1-c1cccc[n+]12.[O-][Cl+3]([O-])([O-])O | CI | 0 |
COC(=O)c1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1 | CI | 0 |
c1ccc(-c2nc(-c3ccccc3SSc3ccccc3-c3nc(-c4ccccc4)nn3-c3ccccc3)n(-c3ccccc3)n2)cc1 | CI | 0 |
CCOC(=O)NN(C(=O)OCC)C(=C(C1=CCCCC1)N1CCOCC1)N(NC(=O)OCC)C(=O)OCC | CI | 0 |
CC1CCCC1=C(I)C(=O)c1ccccc1 | CI | 0 |
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