smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)c1cc(OC)c(OC)c(OC)c1-c1cc2c(cc1C=O)OCO2 | CI | 0 |
COC(=O)C=Cc1cc2c(cc1-c1c(C(=O)O)cc(OC)c(OC)c1OC)OCO2 | CI | 0 |
COc1cc(C=O)c(-c2cc3c(cc2C=O)OCO3)c(OC)c1OC | CI | 0 |
COC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1-c1cc2c(cc1C(C)=O)OCO2)C(=O)OC | CI | 0 |
CC(=NNC(=N)N)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=NN)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=NNC(N)=O)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=O)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
COC(=O)NN=C(C)C(CN1CCOCC1)C(c1ccccc1)c1cc2ccccc2oc1=O.Cl | CI | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)C1CCC2=C(Sc3ccccc3N2)C1=O | CI | 0 |
CC1(C)CC2=C(Sc3ccccc3N2)C(=O)C1C(=O)C(=O)Nc1cc(Cl)ccc1Cl | CI | 0 |
CC1(C)CC2=C(Sc3ccccc3N2)C(=O)C1C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1 | CI | 0 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)C1CCC2=C(Sc3ccccc3N2)C1=O | CI | 0 |
Cc1ccc(C)c(NC(=O)C(=O)C2C(=O)C3=C(CC2(C)C)Nc2ccccc2S3)c1 | CI | 0 |
CCN(CC)CCCC(C)Nc1ccnc2ccc3nn(C)nc3c12.O=P(O)(O)O | CI | 0 |
CC(C)NCCCC(C)Nc1ccnc2ccc3nn(C)nc3c12.O=P(O)(O)O | CI | 0 |
Cn1nc2ccc3nccc(NCCNCCO)c3c2n1 | CI | 0 |
Cn1nc2ccc3nccc(N(CCO)CCO)c3c2n1 | CI | 0 |
Cn1nc2ccc3nccc(NCCNCCCl)c3c2n1 | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C#Cc1ccc(C(F)(F)F)cc1 | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C#Cc1cc(F)cc(F)c1 | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C#Cc1ccc(F)cc1 | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C#Cc1c(F)c(F)c(F)c(F)c1F | CI | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)c1.[KH] | CA | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)c1.[Na+] | CA | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5c(S(=O)(=O)O)cccc5c4S(=O)(=O)O)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)n(C)c1.[Na+] | CM | 1 |
CCOP(=O)(OCC)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Nc4cc(C(=O)Nc5cc(C(=O)Nc6cc(P(=O)(OCC)OCC)c7cccc(P(=O)(OCC)OCC)c7c6)n(C)c5)n(C)c4)cn3C)cn2C)cc2c(P(=O)(OCC)OCC)cccc12 | CI | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(P(=O)(O)O)c5cccc(P(=O)(O)O)c5c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(P(=O)(O)O)c3cccc(P(=O)(O)O)c3c2)n(C)c1.[NaH] | CA | 1 |
COc1cc2cccc(N=Cc3cccc(OC)c3OC(C)C)c2cc1OC | CI | 0 |
COc1cc2cccc(N=Cc3c(Br)ccc(OC)c3OC(C)C)c2cc1OC | CI | 0 |
COc1cc(Br)c(C=Nc2cccc3cc(OC)c(OC)cc23)cc1OC | CI | 0 |
COc1cc2cccc(N=Cc3ccccc3Cl)c2cc1OC | CI | 0 |
COc1ccc(Br)c(C=Nc2cccc3cc(OC)c(OC)cc23)c1 | CI | 0 |
O=C(Nc1ccc(Cl)cc1Cl)C(=O)C(C(=O)c1ccncc1)C1OC(=O)c2ccccc21 | CI | 0 |
Cc1cc(Br)cc(C)c1NC(=O)C(=O)C(C(=O)c1ccncc1)C1OC(=O)c2ccccc21 | CI | 0 |
N#Cc1ccccc1NC(=O)C(=O)C(C(=O)c1ccncc1)C1OC(=O)c2ccccc21 | CI | 0 |
Cc1ccc(Cl)c(NC(=O)C(=O)C(C(=O)c2ccncc2)C2OC(=O)c3ccccc32)c1 | CI | 0 |
O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)C(C(=O)c1ccncc1)C1OC(=O)c2ccccc21 | CI | 0 |
CC(=O)c1ccc(NC(=O)C(=O)C(C(=O)C=Cc2ccccc2)C2OC(=O)c3ccccc32)cc1 | CI | 0 |
Cc1ccc(NC(=O)C(=O)C(C(=O)C=Cc2ccccc2)C2OC(=O)c3ccccc32)c(C)c1 | CI | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)C(C(=O)C=Cc1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(C(=O)C=Cc1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(C(=O)C=Cc1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
COc1cc(C=NNC(=O)CC(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc(C)cc2)ccc1O | CI | 0 |
CC(=NNC(=O)CC(=O)N(C(=O)c1ccccc1Cl)c1ccc(C)cc1)c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C(C)=NNC(=O)CC(=O)N(C(=O)c2ccccc2)c2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc(N(C(=O)CC(=O)NN=Cc2ccccc2O)C(=O)c2ccccc2)cc1 | CI | 0 |
O=C(CC(=O)N(C(=O)c1ccccc1)c1ccc(Cl)cc1)NN=Cc1ccccc1O | CI | 0 |
CCSC1=C(C)N(C=NC(C)(C)C)CC1 | CI | 0 |
C=CCN1C(N)=C(C#N)C(C#N)(C#N)C1CCC | CI | 0 |
CCC=NN1C(N)=C(C#N)C(C#N)(C#N)C1CC | CI | 0 |
CC(C)C=NN1C(N)=C(C#N)C(C#N)(C#N)C1C(C)C | CI | 0 |
COC(=O)C1CC(C=[N+](C)C)=C(SC)N1.[I-] | CI | 0 |
CN1c2ccccc2N(C(=O)c2ccccc2)C(CC(=O)O)c2cccn21 | CI | 0 |
Cc1ccc(C(=O)N2c3ccccc3N(C)n3cccc3C2CC(=O)O)cc1 | CI | 0 |
COc1ccc(C(=O)N2c3ccccc3N(C)n3cccc3C2CC(=O)O)cc1 | CI | 0 |
CN1c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)C(CC(=O)O)c2cccn21 | CI | 0 |
CN1c2ccccc2N(C(=O)c2ccc(Cl)cc2)C(CC(=O)O)c2cccn21 | CI | 0 |
O=C1c2ccccc2C(=O)c2nc3c(O)cccc3cc21 | CI | 0 |
O=C1c2ccccc2C(=O)c2nc3ccc(Cl)cc3cc21 | CI | 0 |
O=CCc1c2c(nc3ccccc13)C(=O)c1ccccc1C2=O | CI | 0 |
CN(C)CCc1c2c(nc3ccccc13)C(=O)c1ccccc1C2=O | CI | 0 |
CN(C)C=Cc1c2c(nc3ccccc13)C(=O)c1ccccc1C2=O | CI | 0 |
CC[N+]1(C)CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1.[Br-] | CI | 0 |
CC[N+]1(C)CCC(O)(c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)C1.[Br-] | CI | 0 |
CC[N+]1(C)CCC(O)(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)C1.[Br-] | CI | 0 |
CC[N+]1(C)CCC(O)(c2ccc(C)cc2)C(C(=O)c2ccc(C)cc2)C1.[Br-] | CI | 0 |
CC[N+]1(C)CCC(O)(c2ccc(Cl)c(Cl)c2)C(C(=O)c2ccc(Cl)c(Cl)c2)C1.[Br-] | CI | 0 |
Cc1c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)oc2cc(O)ccc2c1=NNC(N)=S | CI | 0 |
O=C(Nc1ccc(Cl)cc1Cl)c1cc(=NO)c2ccc(O)cc2o1 | CI | 0 |
COC(=O)NN=c1cc(C(=O)Nc2ccc(C)c(C)c2)oc2cc(O)ccc12 | CI | 0 |
C[N+](C)(C)CC(=O)NN=c1cc(C(=O)Nc2ccc(N=O)cc2C#N)oc2cc(O)ccc12.[Cl-] | CI | 0 |
NC(=S)NN=c1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])oc2ccccc12 | CI | 0 |
NNC(=S)NN=C(C(=O)Nc1cc(Cl)ccc1Cl)C1C(=O)Nc2ccccc2S1=O | CI | 0 |
CC(C)(C)NN=C(C(=O)Nc1cccc(Cl)c1)C1C(=O)Nc2ccccc2S1=O | CI | 0 |
CC(=O)c1cccc(NC(=O)C(=NNC(=S)NN)C2C(=O)Nc3ccccc3S2=O)c1 | CI | 0 |
CCOc1ccccc1NC(=O)C(=NNC(C)(C)C)C1C(=O)Nc2ccccc2S1=O | CI | 0 |
CCOc1ccc(NC(=O)C(=NNC(C)(C)C)C2C(=O)Nc3ccccc3S2=O)cc1 | CI | 0 |
CCCCN(CCCC)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=NNC(=O)c1ccncc1 | CI | 0 |
CCCCN(CCCC)CC(C(=O)Nc1ccccc1)C(C)=NNC(=O)c1ccncc1 | CI | 0 |
CCN(CC)CC(C(=O)Nc1c(C)cccc1C)C(C)=NNC(=O)c1ccncc1 | CI | 0 |
CC(CC(=O)Nc1cccc(Cl)c1C)=NNC(=O)c1ccncc1 | CI | 0 |
CC(CC(=O)Nc1cc(C)ccc1C)=NNC(=O)c1ccncc1 | CI | 0 |
NNC(=S)NN=C(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
NC(=S)NN=C(C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
COC(=O)NN=C(C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
Cc1ccc(NC(=O)C(=NNC(=O)C[N+](C)(C)C)c2nc3ccccc3nc2O)cc1.[Cl-] | CI | 0 |
CC(C)(C)NN=C(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
COc1ccc(NC(=O)C(Cc2cc(=O)oc3cc(O)ccc23)=NNC(C)(C)C)c(OC)c1 | CI | 0 |
C[N+](C)(C)CC(=O)NN=C(Cc1cc(=O)oc2cc(O)ccc12)C(=O)Nc1ccc(Cl)cc1.[Cl-] | CI | 0 |
Cc1ccc(NC(=O)C(Cc2cc(=O)oc3cc(O)ccc23)=NNC(C)(C)C)cc1C | CI | 0 |
Cc1ccc(NC(=O)C(Cc2cc(=O)oc3cc(O)ccc23)=NNC(=O)C[N+](C)(C)C)cc1C.[Cl-] | CI | 0 |
NC(=O)NN=C(Cc1cc(=O)oc2cc(O)ccc12)C(=O)Nc1ccccc1C(N)=O | CI | 0 |
COC(=O)C(Cc1nc2ccccc2nc1O)C(=NNC(C)(C)C)C(=O)Nc1c(C)cc(Br)cc1C | CI | 0 |
COC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)C(=NN)C(=O)Nc1cc(C)c(Cl)cc1S(=O)(=O)O | CI | 0 |
COC(=O)C(Cc1nc2ccccc2nc1C)C(=NNC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1 | CI | 0 |
COC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)C(=NO)C(=O)Nc1cccc(Cl)c1C | CI | 0 |
COC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)C(=NNC(N)=O)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CCOc1ccc(NC(=O)C(=O)CC(=O)c2sc(NNC(C)=O)nc2C)cc1 | CI | 0 |
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