smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)C(Cc1ccccc1)NC(=O)N(CCC#N)CCN(C(=O)NC(Cc1ccccc1)C(=O)OC)c1ccccc1 | 0 |
CNC(=O)N(CCC#N)CCN(C(=O)NC)c1ccccc1 | 0 |
CCN(CCC#N)C(=O)Nc1ccccc1 | 0 |
CNC(=O)N(CCC#N)CCCN(C(=O)N(C)C)c1ccccc1 | 0 |
CNC(=O)N(CCC#N)CCN(C(=O)N(C)C)c1ccccc1 | 0 |
N#CCCN(C(=O)Nc1ccccc1)C1CCCCC1N(C(=O)Nc1ccccc1)c1ccccc1 | 0 |
CNC(=O)N(CCC#N)C1CCCCC1N(C(=O)NC)c1ccccc1 | 0 |
N#CCCN(CCN(CCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 | 0 |
CNC(=O)N(CCC#N)CCN(CCN(C(=O)NC)c1ccccc1)C(=O)NC | 0 |
CCC(C)C(NC(=O)N(CCC#N)CCN(CCN(C(=O)NC(Cc1ccccc1)C(=O)OC)c1ccccc1)C(=O)NC(C(=O)OC)C(C)C)C(=O)OC | 0 |
CC(C)(C)OC(=O)NCCNCCNc1ccccc1 | 0 |
CCn1cnc2c(NC(C)=O)ncnc21 | 0 |
CNC(=O)c1cc(NC(=O)N(CCC#N)CCN(C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC)c2ccccc2)ccc1OC | 0 |
CCN(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC)c1ccccc1 | 0 |
CCOC(=O)c1cc(NC(=O)N(CCC#N)CCN(C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC)c2ccccc2)ccc1OC | 0 |
CCN(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC)c1ccccc1 | 0 |
CCN(C(=O)NC(C(=O)NC(C)C(=O)OC)C(C)C)c1ccccc1 | 0 |
CCN(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)OC)c1ccccc1 | 0 |
CCN(C(=O)NC(CC(C)C)C(=O)NCC(=O)OC)c1ccccc1 | 0 |
CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)N(CC)c1ccccc1)C(=O)NC(CC(C)C)C(=O)OC | 0 |
CCN(C(=O)NC(C(=O)NC(CSC)C(=O)NC(C)C(=O)OC)C(C)C)c1ccccc1 | 0 |
CCN(C(=S)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC)c1ccccc1 | 0 |
CCN(C(=S)NC(C(=O)NC(C)C(=O)OC)C(C)C)c1ccccc1 | 0 |
COC(=O)C(C)N1C(=O)NC(C(C)C)C1=O | 0 |
COC(=O)C(C)NC(=O)C(CSC)N1C(=O)NC(C(C)C)C1=O | 0 |
N#Cc1c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] | 0 |
[O-][n+]1onc(-c2ccccc2)c1CO | 0 |
NC(=O)NNCc1c(-c2ccccc2)no[n+]1[O-] | 0 |
[O-][n+]1onc(-c2ccccc2)c1CN1CCOCC1 | 0 |
O=C(NN=Cc1c(-c2ccccc2)no[n+]1[O-])N1CCOCC1 | 0 |
O=c1c2c3c(sc2nc2n1N=CN(c1ccccc1)C2)CCCC3 | 0 |
Cc1ccc(N2C=Nn3c(nc4sc5c(c4c3=O)CCCC5)C2)cc1 | 0 |
COc1ccc(N2C=Nn3c(nc4sc5c(c4c3=O)CCCC5)C2)cc1 | 0 |
O=c1c2c3c(sc2nc2n1N=CN(c1ccc(Cl)cc1)C2)CCCC3 | 0 |
O=c1c2c3c(sc2nc2n1N=CN(c1ccc(F)cc1)C2)CCCC3 | 0 |
Cc1sc2nc3n(c(=O)c2c1C)N=CN(c1ccccc1)C3 | 0 |
COc1ccc(N2C=Nn3c(nc4sc(C)c(C)c4c3=O)C2)cc1 | 0 |
Cc1sc2nc3n(c(=O)c2c1C)N=CN(c1ccc(Cl)cc1)C3 | 0 |
Cc1sc2nc3n(c(=O)c2c1C)N=CN(c1ccc(F)cc1)C3 | 0 |
CC[S+]1C2=C(CC(C)(C)CC2=O)[N-]c2ccccc21 | 0 |
CC(C)[S+]1C2=C(CC(C)(C)CC2=O)[N-]c2ccccc21 | 0 |
CC(C)C[S+]1C2=C(CC(C)(C)CC2=O)[N-]c2ccccc21 | 0 |
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S2 | 0 |
CCOC(=O)c1sc2nc(SC)nc3c2c1ncn3-c1ccc(Br)cc1 | 0 |
CCOC(=O)c1sc2nc(SC)nc3c2c1ncn3-c1ccccc1Cl | 0 |
C[N+]1=C2[B-](C(C)(C)C)=[N+](C(C)(C)C)[B-]2(C(C)(C)C)[N+](C)=C2[B-](C(C)(C)C)=[N+](C(C)(C)C)[B-]21C(C)(C)C | 0 |
CC1NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2NC1=O | 0 |
CC(=O)OC(C#N)CC(C)(C)[N+]([O-])=[N+]([O-])C(C)(C)CC(C#N)OC(C)=O | 0 |
CC(C)(CC(O)C#N)[N+]([O-])=[N+]([O-])C(C)(C)CC(O)C#N | 0 |
Cc1ccc(S(=O)(=O)c2[nH]cc(C(=CC3CCCCC3)[N+](=O)[O-])c2C2CCCCC2)cc1 | 0 |
Cc1ccc(S(=O)(=O)c2[nH]cc(-c3c[nH]c(S(=O)(=O)c4ccc(C)cc4)c3C3CCCCC3)c2C2CCCCC2)cc1 | 0 |
Cc1cn(C2CC(n3ncnn3)C(CO)O2)c(=O)[nH]c1=O | 0 |
COC(=O)CC1c2ccccc2N2C(=O)Cc3c([nH]c4ccccc34)C12 | 0 |
COC(=O)Cc1c(-c2[nH]c3ccccc3c2CC(=O)OC)[nH]c2ccccc12 | 0 |
CCOC(=O)C1=[N+]([O-])OC2=C(O)CCCC21 | 0 |
CC(Cc1ccccc1)Nc1ncnc2c1ncn2C1OC(CO)CC1O | 0 |
CC(C(=O)ON1C(=O)CCC1=O)c1ccc(C(=O)c2ccccc2)s1 | 0 |
Cc1cc(NCC(O)C(O)C(O)CO)c(Sc2cc(O)nc(O)n2)cc1C | 0 |
O=c1c2ncn(C3CC(O)C(CO)O3)c2nnn1Cc1ccccc1[N+](=O)[O-] | 0 |
COc1ccc(C(OCC2OC(n3cnc4c(=O)n(Cc5ccccc5[N+](=O)[O-])nnc43)C(O)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1 | 0 |
CC1CC(=O)CC2CCC3C4CCC(OC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)C4(C)CCC3C12C | 0 |
CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)c1cccc2c(=O)c3ccccc3[nH]c12 | 0 |
CC1C=C2C3CC(C)(C(=O)O)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C)C(OC(=O)c4cccc5c(=O)c6ccccc6[nH]c45)CCC3(C)C12 | 0 |
CC(=NNC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C1CCC2C3CCC4=CC(=NNC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)CCC4(C)C3CCC12C | 0 |
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12 | 0 |
C#CC1(O)CCC2C3CCC4=CC(=NOC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)CCC4C3CCC21C | 0 |
COc1ccccc1Nc1nc(N)nc(N)c1N=O | 0 |
COc1cccc(Nc2nc(N)nc(N)c2N=O)c1 | 0 |
CCOc1ccc(Nc2nc(N)nc(N)c2N=O)cc1 | 0 |
COc1ccccc1Nc1nc(N)nc(N)c1N | 0 |
COc1cccc(Nc2nc(N)nc(N)c2N)c1 | 0 |
CCOc1ccc(Nc2nc(N)nc(N)c2N)cc1 | 0 |
COc1ccccc1-n1nnc2c(N)nc(N)nc21 | 0 |
COc1cccc(-n2nnc3c(N)nc(N)nc32)c1 | 0 |
CCOc1ccc(-n2nnc3c(N)nc(N)nc32)cc1 | 0 |
COC(=O)CC1C(C)(C)C2OC34CC2C(=O)C1(C)C3CCC1(C)C(c2ccoc2)OC(=O)CC14O | 0 |
COC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1O | 0 |
COP(=O)(OC)c1ccc(NCc2cc(O)ccc2O)cc1 | 1 |
COc1ccc2c(C)cc(=O)oc2c1OC | 0 |
CC(=O)Oc1ccc2c(C)cc(=O)oc2c1OC(C)=O | 0 |
COc1cc(OC)c2c(C)cc(=O)oc2c1 | 0 |
CC(=O)Oc1cc(OC(C)=O)c2c(C)cc(=O)oc2c1 | 0 |
COc1cc2oc(=O)cc(C)c2cc1OC | 0 |
CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O | 0 |
COc1cc2oc(=O)cc(C)c2c(OC)c1O | 0 |
COc1cc2oc(=O)cc(C)c2c(OC)c1OC | 0 |
COc1cc2oc(=O)cc(C)c2c(OC)c1OC(C)=O | 0 |
CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1OC(=O)CCC | 0 |
CCCC(=O)Oc1cc(OC(=O)CCC)c2c(C)cc(=O)oc2c1 | 0 |
CCOC(=O)Cc1c(C)c2ccc(OC(C)=O)c(OC(C)=O)c2oc1=O | 0 |
COc1ccc2c(C)cc(=O)oc2c1 | 0 |
CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 | 0 |
Cc1cc(=O)oc2cc(O)c(O)cc12 | 0 |
CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 | 0 |
CCOC(=O)CCc1c(C)c2ccc(O)cc2oc1=O | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(CNc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC | 0 |
O=C(O)CCC(NC(=O)c1ccc(CNc2nc3ccccc3nc2C(=O)O)cc1)C(=O)O | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1)C(=O)OCC | 0 |
O=C(O)CCC(NC(=O)c1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1)C(=O)O | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1)C(=O)OCC | 0 |
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