smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1(C)N[C-](C(=O)c2ccccc2)[N+](=O)C1(O)c1ccccc1 | 0 |
CC1(C)[N+]([O-])=[N+]([O-])C1(Br)c1ccccc1 | 0 |
CC1(C)C2CC(c3ccncc3)ON2C(C)(C)N1O | 0 |
COC(=O)C1ON2C(C1C(=O)OC)C(C)(C)N(O)C2(C)C | 0 |
CC1(C)[CH-][N+](=O)C(C)(C)N1 | 0 |
CC[C-]1[N+](=O)C(C)(C)NC1(C)C | 0 |
CC1(C)[C-](C#N)[N+](=O)C(C)(C)N1O | 0 |
CC1(C)N=C([C-](C#N)[N+](=O)C(=O)c2ccccc2)C(C)(C)N1O | 0 |
CC1(C)N=C(C(Cl)=[N+]([O-])C(=O)c2ccc(Cl)cc2)C(C)(C)N1O | 0 |
CC1(C)NC(=CC=O)C(C)(C)N1O | 0 |
CC1(C)NC(C)(C)C(=NO)C(=NO)C1=NO | 0 |
O=[N+]([O-])C1([N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])c2nn(-c3ccccc3)nc21 | 0 |
n1nc2c([nH]1)c1nn[nH]c1c1nn[nH]c21 | 0 |
O=C(O)c1nn(-c2ccccc2)nc1-c1nn(-c2ccccc2)nc1C(=O)O | 0 |
O=[N+]([O-])C1=C[C-]2C(=[N+]([O-])C3(CCCCC3)[N+]2=O)C=C1 | 0 |
ON=C1CCCc2nonc21 | 0 |
NN=C1CCCc2nonc21 | 0 |
ON=C1CCc2nonc2C1=NNc1ccccc1 | 0 |
NN=C1C(=NO)CCc2nonc21 | 0 |
O=[N+]([O-])C1([N+](=O)[O-])CCCc2nonc21 | 0 |
O=C1NCCCc2nonc21 | 0 |
NCCCc1nonc1C(=O)O | 0 |
CC(=O)c1ccc(N=Nc2ccc3nonc3c2N)cc1 | 0 |
Cc1noc(C)c1N=Nc1ccc2nonc2c1N | 0 |
c1ccc(-n2nc3ccc4nonc4c3n2)cc1 | 0 |
COc1cc2nn(-c3ccccc3)nc2c2nonc12 | 0 |
CN(C)C=Nc1ccc2nonc2c1 | 0 |
CN(C)C=Nc1c(Br)cc(Br)c2nonc12 | 0 |
NN=C1CCCc2c1no[n+]2[O-] | 0 |
COC1(OC)CCCc2c1no[n+]2[O-] | 0 |
COC1(OC)c2no[n+]([O-])c2CCC1O | 0 |
[O-][n+]1onc2c1C(=NO)CCC2 | 0 |
O=[N+]([O-])C1([N+](=O)[O-])CC2(Cc3c1no[n+]3[O-])OCCO2 | 0 |
[O-][n+]1onc2c1CCC(=NO)C2=NNc1ccccc1 | 0 |
O=[n+]1onc2[c-]1-c1nonc1CC2 | 0 |
O=[n+]1onc2c3nn(-c4ccccc4)nc3cc[c-]21 | 0 |
COC1(OC)c2no[n+]([O-])c2C(OC)(OC)[c-]2c1no[n+]2=O | 0 |
CC(=O)ON=C1C=Cc2c(no[n+]2[O-])C1=O | 0 |
N#CC(C#N)=Cc1ccccc1O | 0 |
COc1ccc(CNC(=N)N)c2ccccc12.O=S(=O)(O)O | 0 |
CCOC(=O)CN1C(=O)C(=O)N(c2ccc(OC)c3ccccc23)C1=O | 0 |
COc1cc(N2C(=O)C(=O)C3(CCCCC3)C2=O)cc(OC)c1OC | 0 |
N#CC(C#N)=Cc1ccccc1C(=O)O | 0 |
N#CC(C#N)=Cc1ccc2c(c1)OC(Cl)O2 | 0 |
Cc1nnc(Nc2ccccc2)o1 | 0 |
N#CC12C(=O)NC(=O)C1(C#N)C1C=CC2CC1 | 0 |
COc1ccc(N2C(=O)C(=O)C3(CCCCC3)C2=O)c(OC)c1OC | 0 |
CCOC1OC(C)(C=C(C#N)C#N)CCC1C | 0 |
CCCCCCCCCCCC(=O)NCc1ccc(OC(=O)CCCCCCCCCCC)c(OC)c1 | 0 |
COC(=O)c1ccccc1NC(=S)NN(C)C | 0 |
CC1CCC2(CC1)NC1=C(CC(C)CC1)C1=C2CC(C)CC1 | 0 |
CC1CCC2(CC1)N=C1CCC(C)CC1C1(CCC(C)CC1)N2 | 0 |
C=CCc1cc(C=C(C#N)C#N)cc(OC)c1O | 0 |
N#CC(C#N)=Cc1c(O)ccc2ccccc12 | 0 |
CC(=O)Nc1cc2c3c(c1)CCCN3CCC2 | 0 |
CN(C)NC(=S)Nc1ccccc1Br | 0 |
Oc1ccc(C2(c3ccc(O)cc3)CCCC2)cc1 | 0 |
CC(CC(O)(C(F)(F)Cl)C(F)(F)Cl)=NNc1ccccc1 | 0 |
CC(CC(O)(C(F)(F)Cl)C(F)(F)Cl)=NNC(N)=S | 0 |
NC(=S)NNCC(=O)CC(O)(C(F)(F)F)C(F)(F)Cl | 0 |
COc1cc(CNC(=O)CCCCCCCCCCSC#N)ccc1O | 0 |
O=C1c2ccccc2CCC1C(O)(C(F)(F)F)C(F)(F)F | 0 |
CC(O)(C#N)CC(O)(C(F)(F)Cl)C(F)(F)Cl | 0 |
CCN(CC)CCOC(=O)CCN1CC2CCC(CC2)C1 | 0 |
CC(C)C(C=O)C(O)(C(F)(F)F)C(F)(F)F | 0 |
COc1ccc(NC2=NCCO2)c2c1CCCC2 | 0 |
CC1=CC(=NN(C)C)C(C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 | 0 |
O=c1[nH]c(=S)[nH]n1C(=S)n1[nH]c(=S)[nH]c1=O | 0 |
Cc1cc(CC(O)(C(F)(F)F)C(F)(F)F)cc(CC(O)(C(F)(F)F)C(F)(F)F)n1 | 0 |
COC(=O)CN1CCN(c2cccc3c2CCCC3)CC1 | 0 |
COC(=O)C=CN1CC1 | 0 |
C1CCCN(NC2=NCCO2)CC1 | 1 |
COc1cc(OC)c(NC2=NCCO2)cc1Cl | 0 |
COc1ccc(OC)c(NC2=NCCO2)c1 | 0 |
CSc1ccccc1NC1=NCCO1 | 0 |
CN(C)c1cccc(NC2=NCCO2)c1 | 0 |
Oc1cccc2c1N1CCN2CC1 | 0 |
COc1cc2c(cc1OC)C1CC3(CCN1CC2)C(=O)N(c1ccccc1)C(=O)N3C(C)=O | 0 |
CC(C)OC(=O)OCSc1ccccc1N=Cc1cccc([N+](=O)[O-])c1 | 0 |
CC(=O)N(C)n1cn[n+](CC(=O)OC(C)(C)C)c1.[Br-] | 0 |
CSc1n(N)cn[n+]1CC(=O)OC(C)(C)C.[I-] | 0 |
CCOC(=O)c1c(-c2ccccc2)oc(=O)c(Cc2cccc3cccnc23)c1-c1ccccc1 | 0 |
CCOC(=O)C1=C(C)C(C(=O)OC)C(=Cc2cccc3cccnc23)C1=O | 0 |
CC(=O)N1C(=O)CC2(N=C(C)CC2=O)c2ccccc21 | 0 |
CNC(=O)N(C)C(=O)c1ccccc1C(=O)N(C)C(=O)NC | 0 |
CN(C(=O)c1ccc(Cl)s1)C(=S)N(C)C(=O)c1ccc(Cl)s1 | 0 |
O=[N+]([O-])c1ccc(CSC2=C(c3ccc(Cl)cc3)SC(=C3SC(SCc4ccc([N+](=O)[O-])cc4)=C(c4ccc(Cl)cc4)S3)S2)cc1 | 0 |
N#Cc1ccc(CSC2=C(c3ccc(Cl)cc3)SC(=C3SC(SCc4ccc(C#N)cc4)=C(c4ccc(Cl)cc4)S3)S2)cc1 | 0 |
COc1c2occc2c(OC)c2c(=O)c(S(=O)(=O)NC(=O)Nc3ccc(Cl)cc3)coc12 | 0 |
CCCCCCc1nn2c(-c3ccncc3)nnc2s1 | 0 |
O=C(O)COCC(=O)N(CCOCCN(Cc1ccccc1)C(=O)COCC(=O)O)Cc1ccccc1 | 0 |
c1ccc2c(c1)nc1n2C2CCC(C2)N1 | 0 |
Cc1nnc2cc(C(=O)O)c3ccccc3n2c1=O | 0 |
O=C(Nc1ccc(Cl)cc1Cl)c1cc2nc3ccccc3c(=O)n2c2ccccc12 | 0 |
CCOC(=O)c1cc2nc3ccccc3c(=O)n2c2ccccc12 | 0 |
CNC(=O)c1cc2nc3ccccc3c(=O)n2c2ccccc12 | 0 |
O=C1NC(=O)C(F)(n2cc(F)c(=O)[nH]c2=O)C(O)N1 | 0 |
Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C12CC3CC(CC(C3)C1)C2 | 0 |
CCN(CCCl)c1cc(C(=O)NCCCN(C)CCCNC(=O)c2cc(N(CC)CCCl)c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-].Cl | 0 |
CCN(CCCl)c1cc(C(=O)Nc2cc(NC(=O)c3cc(N(CC)CCCl)c([N+](=O)[O-])cc3[N+](=O)[O-])cc(C(=O)NCCN(C)C)c2)c([N+](=O)[O-])cc1[N+](=O)[O-].Cl | 0 |
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