smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(O)CN1CCN(CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)CCN(CC(=O)O)CCN(CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)CC1 | 0 |
CC(C)(C)OC(=O)CN1CCN(CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)CC1 | 0 |
O=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(=O)O)CCNCC1 | 0 |
O=C(OCc1ccccc1)N1CCNCCNCCN(C(=O)OCc2ccccc2)CCNCC1 | 0 |
O=C(OCc1ccccc1)N1CCN(C(=O)OCc2ccccc2)CCN(C(=O)OCc2ccccc2)CCN(C(=O)OCc2ccccc2)CCN(C(=O)OCc2ccccc2)CC1 | 0 |
O=C(O)CN1CCNCCNCC1 | 0 |
CC(C)(C)OC(=O)CN1CCNCCNCC1 | 0 |
CCOP(=O)(CN1CCNCCN(CP(=O)(OCC)OCC)CC1)OCC | 0 |
O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1 | 0 |
O=P(O)(O)CN1CCNCCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCNCC1 | 0 |
O=C(O)CN1CCNCCN(CC(=O)O)CC1 | 0 |
CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CC1 | 0 |
O=P(O)(O)CN1CCNCCN(CP(=O)(O)O)CC1 | 0 |
CCOP(=O)(CN1CCNCCNCC1)OCC | 0 |
O=C(O)CCN1CCN(CCC(=O)O)CCN(CCC(=O)O)CC1 | 0 |
O=C(O)CN1CCNCCN(CP(=O)(O)O)CC1 | 0 |
COc1cc2c(=O)cnoc2cc1O | 0 |
O=C(O)C1CC(c2ccc(F)cc2)=Nc2ccc(F)cc2S1 | 0 |
N#CC1(C#N)C2CCC=C(Sc3ccccc3)C21 | 0 |
N#CC(C#N)C1CCC=C(Sc2ccccc2)C1Sc1ccccc1 | 0 |
COc1c2c(cc3oc(C)cc(=O)c13)OC(=N)C(C(N)=O)C2CC(=O)c1ccc(N)cc1 | 1 |
Cc1cc(C)c(O)c(CN2CCN(C(C)C)CCN(C(C)C)CC2)c1.[NaH] | 0 |
Cc1cc(Cl)cc(S)c1S(=O)(=O)Nc1nnc2c3ccccc3cnn12 | 1 |
Cc1cc(Cl)cc(S)c1S(=O)(=O)Nc1nnc2ccc3ccccc3n12 | 0 |
Cc1cc(S(=O)(=O)Nc2n[nH]c(=O)n2-c2ccccc2)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)n2ccnc2Oc2ccc(N)cc2)c(SSc2cc(Cl)c(C)cc2S(=O)(=O)n2ccnc2Oc2ccc(N)cc2)cc1Cl | 0 |
Cc1cc(S(=O)(=O)n2ccnc2Oc2ccccc2N)c(SSc2cc(Cl)c(C)cc2S(=O)(=O)n2ccnc2Oc2ccccc2N)cc1Cl | 0 |
Cc1cc(S(=O)(=O)N2CCNNC2=O)c(S)cc1Cl | 1 |
O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCNNC2=O)c(S)cc1Cl | 1 |
O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCNNC2=O)c(S)cc1Cl | 1 |
Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCNNC3=O)c(S)cc2Cl)cc1 | 1 |
O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2n[nH]c(=O)n2-c2ccccc2)c(S)cc1Cl | 1 |
Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3n[nH]c(=O)n3-c3ccccc3)c(S)cc2Cl)cc1 | 0 |
Cc1cc(S(=O)(=O)n2ccnc2Oc2ccccc2)c(SSc2cc(Cl)c(C)cc2S(=O)(=O)n2ccnc2Oc2ccccc2)cc1Cl | 0 |
Cc1cc(S(=O)(=O)n2ccnc2Oc2cccc(Cl)c2)c(SSc2cc(Cl)c(C)cc2S(=O)(=O)n2ccnc2Oc2cccc(Cl)c2)cc1Cl | 0 |
Cc1cc(S(=O)(=O)Nc2nc3cccc4cccc([nH]2)c43)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)Nc2nc3ccccc3n2-c2ccccc2)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)NC2=NCc3nc4ccccc4n32)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)NC2=Nc3cccc(F)c3CN2)c(S)cc1Cl | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(CCN1CCNCC1)C2=O | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(CCc1ccccc1)C2=O | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O | 1 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(O)C2=O | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(N)C2=O | 0 |
CNN1C(=O)c2c(C)c(C)c(C#N)c(N)c2C1=O | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(Nc1ccccc1)C2=O | 0 |
N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(O)C2=O | 0 |
N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(N)C2=O | 0 |
Cc1ccc(S(=O)(=O)ON2C(=O)c3c(N)c(C#N)c(-c4ccccc4)c(-c4ccccc4)c3C2=O)cc1 | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(NC(=O)c1ccccc1)C2=O | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(NC(=S)Nc1ccccc1)C2=O | 0 |
N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(NC(=S)Nc1ccccc1)C2=O | 0 |
N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(NC(=O)c1ccccc1)C2=O | 0 |
N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(Nc1ccccc1)C2=O | 0 |
CNN1C(=O)c2c(N)c(C#N)c(-c3ccccc3)c(-c3ccccc3)c2C1=O | 0 |
COc1ccc(C=NN2C(=O)c3c(N)c(C#N)c(-c4ccccc4)c(-c4ccccc4)c3C2=O)cc1 | 0 |
Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 | 0 |
CC(=O)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 | 0 |
[O-][Cl+3]([O-])([O-])[O-].c1ccn2c(N3CCOCC3)[n+]3c4ccccc4[n+]4c(N5CCOCC5)n5ccccc5c4c3c2c1 | 0 |
[O-][Cl+3]([O-])([O-])[O-].c1ccn2c(N3CCCC3)[n+]3c4ccccc4n4c(N5CCCC5)[n+]5ccccc5c4c3c2c1 | 1 |
O=[N+]([O-])c1ccc2c(c1)n1c(N3CCCC3)[n+]3ccccc3c1c1c3ccccn3c(N3CCCC3)[n+]21.[O-][Cl+3]([O-])([O-])[O-] | 0 |
N#Cc1c(N=Cc2ccccc2)c(C(=O)Nc2ccccc2)n2c1CCCC2 | 0 |
N#Cc1c(N=CC=Cc2ccccc2)c(C(=O)Nc2ccccc2)n2c1CCCC2 | 0 |
Oc1ccc(Cc2nc3ccccc3[nH]2)cc1 | 0 |
Clc1ccccc1OCc1nc2ccccc2[nH]1 | 0 |
Clc1ccc(OCc2nc3ccccc3[nH]2)cc1 | 0 |
COc1ccc(Cc2nc3ccccc3[nH]2)cc1OC | 0 |
O=[N+]([O-])c1ccc(OCc2nc3ccccc3[nH]2)cc1 | 0 |
Clc1cccc(Cl)c1Nc1ccccc1Cc1nc2ccccc2[nH]1 | 0 |
Oc1ccc(CCc2nc3ccccc3[nH]2)cc1 | 0 |
Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNCC1CCCN3CCCCC13)C(=CNCC1CCCN3CCCCC13)C(=O)C(O)=C2C(C)C | 1 |
Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNc1ccccn1)C(=CNc1ccccn1)C(=O)C(O)=C2C(C)C | 0 |
Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNc1nc(-c3ccccc3)cs1)C(=CNc1nc(-c3ccccc3)cs1)C(=O)C(O)=C2C(C)C | 0 |
Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNc1c3ccccc3nc3ccccc13)C(=CNc1c3ccccc3nc3ccccc13)C(=O)C(O)=C2C(C)C | 0 |
Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNc1c(C)n(C)n(-c3ccccc3)c1=O)C(=CNc1c(C)n(C)n(-c3ccccc3)c1=O)C(=O)C(O)=C2C(C)C | 0 |
COc1cc(OCc2ccc3nc(-c4ccccc4)c(N)nc3c2)cc(OC)c1OC | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Oc1ccc(OC)cc1 | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Oc1ccc(F)cc1 | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Oc1ccc(C#N)cc1 | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Oc1ccc(C(=O)OC)cc1 | 0 |
CC(C)=CCCC(C)c1c2nc3ccccc3[nH]c-2c(C)c(=O)c1O | 0 |
COC(=O)c1nc2c(C)c(O)c(O)c(C(C)CCC=C(C)C)c2o1 | 0 |
CC(C)=CCCC(C)C1=C(O)C(O)C(C)=C2N=C(c3ccccc3)C(=O)OC21 | 0 |
COC(=O)c1nc2c(C)c(O)c(Oc3c(C)c(O)c(O)c(C(C)CCC=C(C)C)c3O)c(C(C)CCC=C(C)C)c2o1 | 0 |
CC(C)=CCCC(C)C1=C(N)C(=O)C(C)=C(O)C1=O | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(N)C1=O | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2I)C1=O | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2F)C1=O | 0 |
CNC1=C(C)C(=O)C(O)=C(C(C)CCC=C(C)C)C1=O | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2)C1=O | 0 |
CC(C)=CCCC(C)c1c2nc3ccccc3sc-2c(C)c(=O)c1O | 0 |
CC(C)=CCCC(C)C1=C(Nc2ccccc2F)C(=O)C(C)=C(O)C1=O | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2Cl)C1=O | 0 |
CC(C)=CCCC(C)C1=C(Nc2ccccc2)C(=O)C(C)=C(O)C1=O | 0 |
CC(C)=CCCC(C)C1=CC(=O)C(C)=C(O)C1=O | 0 |
CC(C)=CCCC(C)c1c2ncc[nH]c-2c(C)c(=O)c1O | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2Br)C1=O | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(NC(C)c2ccccc2)C1=O | 0 |
CC(C)=CCCC(C)C1=C(Nc2ccccc2Cl)C(=O)C(C)=C(O)C1=O | 0 |
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