smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1Cc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C(C)N1Cc1ccccc1 | 0 |
Brc1ccc(OCc2ccccc2)c2ccccc12 | 0 |
COc1ccccc1-c1cc(B(O)O)ccc1OC | 0 |
COC(=O)c1c(C)cc(C)cc1OC | 0 |
COc1cc(C)cc2c1C(=O)C(Br)CC2 | 0 |
COc1cc(C)cc2c1C(=O)C(Br)(Br)CC2 | 0 |
COc1cc(C)c(Br)c2c1C(=O)C(Br)(Br)CC2 | 0 |
COc1cc(C)cc2ccc(Br)c(O)c12 | 0 |
COc1cc(C)c(Br)c2ccc(Br)c(O)c12 | 0 |
CCN(CC)C(=O)Oc1c(Br)ccc2cc(C)cc(OC)c12 | 0 |
CC(=O)Oc1ccc2ccccc2c1Br | 0 |
Brc1c(OCc2ccccc2)ccc2ccccc12 | 0 |
O=S(=O)(Oc1cccc2ccccc12)C(F)(F)F | 0 |
C[Sn](C)(C)c1cccc2ccccc12 | 0 |
c1ccc2c(-c3cccc4ccccc34)cccc2c1 | 0 |
COc1ccc2ccccc2c1-c1cccc2ccccc12 | 0 |
COc1ccc(Br)cc1-c1cc(Br)ccc1OC | 0 |
C[N+](C)(C)C.O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(O)=[OH+])ccc3O)cc2S(=O)(O)=[OH+])c(S(=O)(O)=[OH+])c1)c1cc(S(=O)(O)=[OH+])ccc1O | 1 |
CCC[N+](CCC)(CCC)CCC.O=S(O)(=[OH+])c1cc(N=Nc2cc(S(=O)(O)=[OH+])c3cccnc3c2O)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(O)=[OH+])c3cccnc3c2O)cc1S(=O)(O)=[OH+] | 1 |
COC(=O)C1=C(C)C=C(N2CCOCC2)C(C(=O)OC)C1c1ccccc1 | 0 |
Cl.Oc1c(CN2CCOCC2)ccc2cccnc12 | 0 |
O=[N+]([O-])c1cc(F)ccc1Sc1ccccc1 | 0 |
O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)c1ccccc1 | 0 |
O=C(O)c1ccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 | 0 |
O=C1c2ccccc2S(=O)(=O)c2c1cccc2[N+](=O)[O-] | 0 |
CNc1c2c(c3nc4ccccc4c4c3c1N=C4)NCCC2=O | 0 |
CN(C)c1ccc(C=Cc2sc3ccccc3[n+]2C)cc1.[I-] | 0 |
CC1(C)COC2=C(C1)C(=O)c1ccccc1C2=O | 0 |
CCCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1F | 1 |
CCCCCCCCCCCCC(F)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
NCCCCCCCCCCC(=O)O | 0 |
Cc1cn(C2CC(Sc3ccccc3)C(CO)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(S(=O)c3ccccc3)C(CO)O2)c(=O)[nH]c1=O | 0 |
CC(=Cc1ccccc1)C=C(C#N)C(N)=O | 0 |
N#CC(=CC=Cc1ccco1)C(N)=O | 0 |
O=C(C=C(Nc1ccccc1O)c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 | 0 |
COc1ccccc1NC(=CC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 | 0 |
Cc1ccc(C(=CC(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)Sc2ccccc2)cc1 | 0 |
O=C(C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC12CC3CC(CC(C3)C1)C2)C(Br)C(=O)c1ccccc1 | 0 |
CCCCCCCCCCCCCCCCNC(=O)C(O)=CC(=O)c1ccc(C)cc1 | 0 |
Cc1ccc(S(=O)(=O)CN2C(=O)C(c3ccccc3)(c3ccccc3)C23OC(c2ccc(Cl)cc2)=CC3=O)cc1 | 0 |
Cc1ccc(C(=O)Cc2nc3c(nc2O)c(C)nn3-c2ccccc2)c(C)c1 | 0 |
COC(=O)C1=Nc2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)C1 | 0 |
COC(=O)C1=Nc2c(C)nn(-c3ccccc3)c2N=C(c2ccc(C)cc2)C1 | 0 |
COC(=O)C1=Nc2c(C)nn(-c3ccccc3)c2N=C(c2ccc([N+](=O)[O-])cc2)C1 | 0 |
Cc1nn(-c2ccccc2)c2c1N=C(C(=O)O)CC(c1ccccc1)=N2 | 0 |
Cc1ccc(C2=Nc3c(c(C)nn3-c3ccccc3)N=C(C(=O)O)C2)cc1 | 0 |
O=C(C=C1Nc2ccccc2N=C1NC12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1 | 0 |
Cc1ccc(C(=O)C=C2Nc3ccccc3N=C2NC23CC4CC(CC(C4)C2)C3)cc1 | 0 |
Cc1ccc(C(=O)C=C2Nc3ccccc3SC2=NCS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
Cc1ccc(CS(=O)(=O)CN=C2Sc3ccccc3NC2=CC(=O)c2ccc(Cl)cc2)cc1 | 0 |
O=C(C=C1Nc2ccc([N+](=O)[O-])cc2N=C1NC12CC3CC(CC(C3)C1)C2)c1ccccc1 | 0 |
COc1ccc(N=Nc2ccc3oc(=O)c(C(=O)Nc4ccccc4)cc3c2)cc1 | 0 |
COc1ccc(N=Nc2ccc3oc(=O)c(C(=O)Nc4ccccc4C)cc3c2)cc1 | 0 |
COc1ccc(N=Nc2ccc3oc(=O)c(C(=O)Nc4ccc(Cl)cc4)cc3c2)cc1 | 0 |
O=C(Nc1ccc(Br)cc1)c1c(-c2ccccc2)c2ccc(O)cc2oc1=O | 0 |
CC(=O)N(C(=O)CC(=O)N1N=C(C)C(N=Nc2cccc([N+](=O)[O-])c2)C1=O)c1ccc(Cl)cc1 | 0 |
CC1=NN(C(=O)CC(=O)N(C(=O)c2ccccc2)c2ccc(Cl)cc2)C(=O)C1N=Nc1ccc([N+](=O)[O-])cc1 | 0 |
CC(=O)N(C(=O)CC(=O)N1N=C(c2ccccc2)C(N=Nc2ccccc2[N+](=O)[O-])C1=O)c1ccc(Cl)cc1 | 0 |
CC(NNC(=O)CC(=O)N(C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc2ccccc2oc1=O | 0 |
CC(=O)N(C(=O)CC(=O)NNCc1ccccc1Cl)c1ccc(Cl)cc1 | 0 |
Nc1ccc(C=Cc2ccc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 1 |
O=C(NN=Cc1cc(S(=O)(=O)O)c2cccnc2c1O)C(=O)NN=Cc1cc(S(=O)(=O)O)c2cccnc2c1O.[NaH] | 0 |
CC1Oc2cc(O)cc(O)c2C(=O)C1C | 0 |
Cc1nn(-c2ccccc2)c2c1CC(=O)Nc1ccccc1-2 | 0 |
COc1ccc2nc3ccccc3c(NCCCN(C)C)c2c1[N+](=O)[O-].Cl | 0 |
COc1ccc2nc3ccccc3c(NCCC[N+](C)(C)O)c2c1[N+](=O)[O-].Cl.[Cl-] | 0 |
CCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)cn1C | 0 |
CCOC(=O)c1cc(-n2nnc3ccccc32)cn1C | 0 |
CCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)c[nH]1 | 0 |
CCOC(=O)c1c(Br)c(-c2ccc(OC)cc2)c(Br)n1C | 0 |
CCOC(=O)c1c(Br)c(-c2ccc([N+](=O)[O-])cc2)c(Br)n1C | 0 |
CCOC(=O)c1c(Br)c(-c2ccc(Br)cc2)c(Br)n1C | 0 |
CCOC(=O)c1[nH]c(Br)c(-c2ccc(Br)cc2)c1Br | 0 |
CCOC(=O)c1[nH]c(Br)c(-c2ccc(OC)c(OC)c2)c1Br | 0 |
CCOC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1 | 0 |
CCOC(=O)c1c(-c2ccc(OC)cc2)ccn1C | 0 |
CCOC(=O)c1c(-c2ccc(Br)cc2)ccn1C | 0 |
CCOC(=O)c1cc(-c2ccc(OC)cc2)c([N+](=O)[O-])n1C | 0 |
CCOC(=O)c1cc(-c2cc(OC)c(OC)c([N+](=O)[O-])c2)c([N+](=O)[O-])n1C | 0 |
CCOC(=O)c1cc(-c2ccc(Cl)cc2)c([N+](=O)[O-])n1C | 0 |
CCOC(=O)c1cc(-c2ccc(OC)cc2)c([N+](=O)[O-])[nH]1 | 0 |
CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])[nH]1 | 0 |
CCOC(=O)c1c(-c2ccccc2)c(C)cn1C | 0 |
CCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)cn1C | 0 |
CCOC(=O)c1c(-c2ccccc2)c(OC)cn1C | 0 |
CN1CNc2[nH]c(=N)n(C)c(=O)c2C1 | 0 |
CCc1cc2c(oc3cc4ccccc4cc32)c(O)n1 | 0 |
CCc1nc(O)c2oc3cc4ccccc4cc3c2c1C(=O)O | 0 |
CCc1cc2c(oc3cc(C)ccc32)c(O)n1 | 0 |
Cc1c(C(=O)O)c2cc3ccccc3cc2c(=O)n1C | 0 |
Cc1nc(O)c2oc3cc4ccccc4cc3c2c1C(=O)O | 0 |
Cc1cc2cc3ccccc3cc2c(O)n1 | 0 |
CCc1cc2c(oc3c4ccccc4ccc23)c(O)n1 | 0 |
CCc1cc2c(oc3cc(C)ccc32)c(=O)n1C | 0 |
CC#CCCCC1(C)CCNC1=S | 0 |
CC#CCCCC1(C)CCCNC1=S | 0 |
O=C(Cc1ccc([N+](=O)[O-])cc1)OCC#CCOC(=O)Cc1ccc([N+](=O)[O-])cc1 | 0 |
CC(=O)CC(=O)N1CCSC1=S | 0 |
COC(C)C12C3(c4ccccc4)[Co]1(C#[O+])(C#[O+])(C#[O+])[Co]32(C#[O+])(C#[O+])C#[O+] | 0 |
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