smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C1NC(=O)C2(Br)Nc3ccc(Br)cc3C(=O)C2N1 | CI | 0 |
O=c1c(SCc2ccc(Cl)cc2)c(N2CCCCC2)cnn1-c1ccccc1 | CI | 0 |
O=c1c(SCc2ccccc2)c(N2CCCCC2)cnn1-c1ccccc1 | CI | 0 |
O=c1c(SCc2ccc(Cl)cc2)c(N2CCOCC2)cnn1-c1ccccc1 | CI | 0 |
O=c1c(SCc2ccccc2)c(N2CCOCC2)cnn1-c1ccccc1 | CI | 0 |
Oc1cccc(C=Cc2cnnc3ccccc23)c1 | CI | 0 |
COc1ccc(OC)c(C=Cc2cnnc3ccccc23)c1 | CI | 0 |
O=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1 | CM | 1 |
CCCCCCC.CN1C(=O)CN=C(c2ccc[nH]2)c2cc(Cl)ccc21 | CM | 1 |
O=C(Nc1ccc(Sc2ccc(N=Nc3c(O)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)cc2)cc1)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)cc1 | CI | 0 |
O=C(Nc1ccc(Sc2ccc(N=Nc3c(O)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)cc2)cc1)c1ccc(N=Nc2ccc3c(S(=O)(=O)O)cccc3c2O)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)n2oc(=O)c(-c3ccccc3)c2N)cc1 | CI | 0 |
CC(=O)Nc1ccc(S(=O)(=O)n2oc(=O)c(-c3ccccc3)c2N)cc1 | CI | 0 |
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(Nc2ncnc3[nH]cnc23)OC1C(O)CO | CI | 0 |
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(Nc2ncnc3c2ncn3C)C(O)C1O | CI | 0 |
Oc1ncc2[nH]c(=S)[nH]c2n1 | CI | 0 |
Oc1nc(S)nc2[nH]c(=S)[nH]c12 | CI | 0 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2ccc3ccccc3c2)cc1 | CI | 0 |
N#CC(=Cc1ccc2ccccc2c1)c1ccccc1 | CI | 0 |
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1 | CI | 0 |
CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | CI | 0 |
O=C1OC(c2ccccc2)(c2ccccc2)c2ccc3ccc(F)cc3c21 | CI | 0 |
O=C1OC(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2ccc3ccccc3c21 | CI | 0 |
O=C1OC(=O)C2=C1CCc1ccccc12 | CI | 0 |
COc1ccc2c(c1)C1=C(CC2)C(=O)OC1=O | CI | 0 |
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | CI | 0 |
CCC#CC(O)(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1 | CI | 0 |
CN1C(=O)NC(C=O)(CCc2ccccc2)C1=O | CI | 0 |
COc1ccc(CCC2(C(OC)OC)NC(=O)NC2=O)cc1 | CI | 0 |
OCC(O)C1OC(c2ccco2)OC(CO)C1O | CI | 0 |
CC1CC(C)(C)OC(c2ccco2)O1 | CI | 0 |
CC1=CC(C)S(=O)(=O)C1 | CI | 0 |
COC(=O)C1=CCS(=O)(=O)C1 | CI | 0 |
O=C1C2C3C=CC(O3)C2C(=O)N1N=CC(O)C(O)C(O)C(O)CO | CI | 0 |
C#CCOCC12C=CC(O1)C1C(=O)N(C)C(=O)C12 | CI | 0 |
CNC(c1ccncc1)C(NC)c1ccncc1 | CI | 0 |
C=Cc1cncc(C#N)c1CCc1c(C#N)cncc1C=C | CI | 0 |
Cc1cccc(C(=O)c2cccc3ccccc23)c1C(=O)O | CI | 0 |
Cc1cccc(C(=O)O)c1C(=O)c1cccc2ccccc12 | CI | 0 |
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 | CI | 0 |
C=CCOc1ccc(C2(c3ccc(OCC=C)cc3)C(=O)Nc3ccccc32)cc1 | CI | 0 |
Nc1on[n+](-c2ccccc2)c1-c1ccccc1 | CI | 0 |
Oc1on[n+](-c2ccccc2)c1-c1ccccc1 | CI | 0 |
C=CC[PH](CC=C)(c1ccccc1)c1ccccc1 | CI | 0 |
C=CCP(c1ccccc1)c1ccccc1 | CI | 0 |
Cn1ncc(=O)[nH]c1=S | CI | 0 |
CNC(=S)N(C)C(=S)Nn1c(=O)c(C)nn(C)c1=S | CI | 0 |
CNP1(NC)=NP(NC)(NC)=NP(NC)(NC)=NP(NC)(NC)=N1 | CI | 0 |
CCCCCNP1(NCCCCC)=NP(NCCCCC)(NCCCCC)=NP(NCCCCC)(NCCCCC)=NP(NCCCCC)(NCCCCC)=N1 | CI | 0 |
CCC(C)c1c(N)o[nH]c1=O | CI | 0 |
CCC(C)c1c(NC(C)=O)o[nH]c1=O | CI | 0 |
O=C1OCSc2ccccc21 | CI | 0 |
CCCC1OC(=O)c2ccccc2S1 | CI | 0 |
CCCCNC(=O)C1C2C=CC(O2)C1C(=O)O | CI | 0 |
OCC1C2C=CC(O2)C1CO | CI | 0 |
CCOC(=O)C1C2CCC(O2)C1C(=O)O | CI | 0 |
O=C(O)C1C2CCC(O2)C1C(=O)O | CI | 0 |
Oc1ccc(S)cc1CNC1CCCCC1 | CI | 0 |
COC=CCCCN(C1CCCCC1)C(C#N)c1ccccc1 | CI | 0 |
N=c1[nH]nnn1CCCl | CI | 0 |
C=C=Cn1nn[nH]c1=N | CI | 0 |
Cc1cccc(N(C=O)c2c(O)nc(N)nc2O)c1 | CI | 0 |
CSc1nc(SC)c(Nc2cccc(C)c2)c(SC)n1 | CI | 0 |
Nc1nnnc2[nH]cnc12 | CI | 0 |
CCOc1nnnc2[nH]cnc12 | CI | 0 |
O=[N+]([O-])c1ccc(P2(=O)Nc3ccccc3N2)cc1 | CI | 0 |
O=P1(c2ccccc2)Nc2cc(Cl)c(Cl)cc2N1 | CI | 0 |
CCC1c2ccc3cc(OC)ccc3c2CCC1(C)C(=O)O | CI | 0 |
CC(CO[Si](C)(C)C(C)(C)C)c1c(O[Si](C(C)C)(C(C)C)C(C)C)cc2c3c(ccc2c1O)C(C)(C)CCC3 | CI | 0 |
C=C1C2CCC3(CCC4C5(C)CCCC4(C=[N+](CCOC(C)=O)C5)C3C2)C1OC(C)=O | CI | 0 |
C=C1C2CCC3(CCC4C5(C)CCCC4(C=[N+](CCO)C5)C3C2)C1O | CI | 0 |
O=S1CCCCS1 | CI | 0 |
CC(=O)OC1CSS(=O)CC1OC(C)=O | CI | 0 |
c1ccc2sc(N3CCCCC3)nc2c1 | CI | 0 |
CCOC(=O)Nc1ccc2nc(N3CCCCC3)sc2c1 | CI | 0 |
CN(C)C=C1C=CC=C1 | CM | 1 |
CN(C)C(=C1C(Br)=C(Br)C(Br)=C1Br)N(C)C | CI | 0 |
O=C(C[n+]1ccccc1)c1ccc(O)c(O)c1 | CI | 0 |
O=C(O)c1ccc[n+](CC(=O)c2ccc(O)c(O)c2)c1 | CI | 0 |
CC1CCCN(CC(O)CN2CCN(CC(O)CN3CCCC(C)C3)C(C)C2)C1 | CI | 0 |
CC1CCCN(CC(O)CN2CCN(CC(O)CN3CCCC(C)C3)CC2)C1 | CI | 0 |
CN(C)CCN1C(=O)C2C3CCC(C)(O3)C2C1=O | CI | 0 |
CN(C)CCN1C(=O)C2(C)C3CCC(O3)C2(C)C1=O | CI | 0 |
CCCCCCCCCC1OC(CCCCCCCCC)OC(CCCCCCCCC)O1 | CI | 0 |
ClCCC1OC(CCCl)OC(CCCl)O1 | CI | 0 |
C1COCCO1.CC(C)NC(=N)NC#N | CI | 0 |
ClC1OC(Cl)(Cl)C(Cl)(Cl)OC1(Cl)Cl | CI | 0 |
CCC(C)=C1CC(C)(C)N=C1C | CI | 0 |
C=C(C)C1=NC(C)(C)CC1=C(C)C | CI | 0 |
O=Nc1c(-c2ccccc2)nnc(-c2ccccc2)c1N=O | CI | 0 |
CN(C)CCSc1ccc(-c2ccc(-c3ccc(SCCN(C)C)cc3)nn2)cc1 | CM | 1 |
Cn1cnc2c1=S(=O)(O)N=C(S)N=2 | CI | 0 |
CCC1=NS(=O)(O)=c2c(ncn2C)=N1 | CI | 0 |
Oc1nnc(O)c2nc(Nc3ccccc3)ncc12 | CI | 0 |
Oc1nnc(O)c2nc(Nc3ccc(Cl)cc3)ncc12 | CI | 0 |
CC1=CSC2=NCCN12 | CI | 0 |
CCOC(=O)CC1=CSC2=NCCN12 | CI | 0 |
COc1ccc2c(c1)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(O)cc1C(NC(C)=O)CC2 | CI | 0 |
N#CC(=C(c1ccccc1)c1ccccn1)c1ccc(Cl)cc1 | CI | 0 |
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