smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
C=CCCCCCCCCC(=O)NCc1ccncc1 | CI | 0 |
C=C(Br)CNC(=O)Nc1ccccn1 | CI | 0 |
N=C(CSS(=O)(=O)O)NCCc1ccccn1 | CI | 0 |
CCCCOP(=O)(C=Cc1ccccn1)OCCCC | CI | 0 |
CC(C)(C)NC(=O)Nc1ccccn1 | CI | 0 |
CCOC(=O)C(CCc1ccccn1)C(C)=O | CI | 0 |
CNC(=O)Nc1ccc(Cl)cn1 | CI | 0 |
OCc1ncccc1O | CI | 0 |
CCOC(=O)CC(C)=NNC(=O)c1ccncc1 | CI | 0 |
CCc1cc(C(N)=S)ccn1 | CI | 0 |
Nc1ccc(N=O)c(N)n1 | CI | 0 |
Nc1ccnc(N)c1N=O | CI | 0 |
Nc1cccnc1O | CI | 0 |
CCNC(=O)Nc1ccc(Cl)cn1 | CI | 0 |
CC(=O)Nc1cc(NC(C)=O)c(N=O)c(NC(C)=O)n1 | CI | 0 |
CC(=NNC(=S)N(C)C)c1ccccn1 | CI | 0 |
CCCCc1ccc(C(N)=O)nc1 | CI | 0 |
CCNC(=O)OCc1cnc(C)c(OC(=O)NCC)c1COC(=O)NCC | CI | 0 |
CCNC(=O)OCc1cnc(C)c(O)c1COC(=O)NCC | CI | 0 |
COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC)c1Cl | CI | 0 |
Cc1cc(C)c(C#N)c(SSC(Cl)(Cl)Cl)n1 | CI | 0 |
NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)O)C(=O)O)C(=O)O.c1ccncc1 | CI | 0 |
C=CCNC(=S)Nc1ccccn1 | CI | 0 |
CS(=O)CC(=O)c1ccccn1 | CI | 0 |
OCc1cccnc1 | CI | 0 |
CSC(=S)NN=C(C)c1cccc(C)n1 | CI | 0 |
NC(=O)c1ccc(NN=O)nc1.[NaH] | CI | 0 |
Cc1cccc(C(C)O)n1 | CI | 0 |
CNc1ccnc(O)c1NC(C)=O | CI | 0 |
COCCNc1cncc(C(N)=O)c1 | CI | 0 |
CCCNCCOc1nc(Cl)c(Cl)cc1Cl | CI | 0 |
CCOc1ccncc1[N+](=O)[O-] | CI | 0 |
CCOC(=O)c1cncc(C#N)c1 | CI | 0 |
OCCN(CCO)c1cccc(N(CCO)CCO)n1 | CI | 0 |
O=[PH](O)c1ccccn1 | CI | 0 |
O=[PH](O)c1cccnc1 | CI | 0 |
CSCC(COC(C)=O)(CSC)c1ccncc1 | CI | 0 |
CC(=S)NNC(=O)c1ccncc1 | CI | 0 |
CSC(=S)NNC(=O)c1ccncc1 | CI | 0 |
CN(C)CCNC(=O)c1cc([N+](=O)[O-])ccn1.Cl | CI | 0 |
CCN(CC)C(=CCl)Nc1ccccn1.[O-][Cl+3]([O-])([O-])O | CI | 0 |
C#Cc1cc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)nc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c1 | CI | 0 |
CCN(CC)C(=O)CC(C)=NNC(=O)c1ccncc1 | CI | 0 |
CC(CC(=O)N(C(C)C)C(C)C)=NNC(=O)c1ccncc1 | CI | 0 |
CCOC(=O)C=Cc1ccccn1 | CI | 0 |
CC(=O)OC(OC(C)=O)c1ncccc1C(=O)OC(C)C | CI | 0 |
CC(C)OC(=O)c1cccnc1C=NO | CI | 0 |
CC(C)(C)OC(=O)c1cccnc1C=NO | CI | 0 |
COC(OC)c1cccnc1C | CI | 0 |
CC(=O)OCCc1cccnc1C=NO | CI | 0 |
CCN(CC)C(=O)Oc1ccc(COC(C)=O)nc1 | CI | 0 |
CC(=O)OCc1cc(OC(C)=O)cnc1COC(C)=O | CI | 0 |
CCOC(=O)C(=Cc1cccnc1C)C(=O)OCC | CI | 0 |
CCN(CC)C(=O)Oc1ccc(C=NO)nc1 | CI | 0 |
CC(=O)ON=Cc1ncccc1OC(C)=O | CI | 0 |
CC(=O)OCc1ncccc1C(OC(C)=O)OC(C)=O | CI | 0 |
CCOC(=O)c1cccnc1C(OC(C)=O)OC(C)=O | CI | 0 |
CC(=O)ON=Cc1ncccc1CO | CI | 0 |
COC(=O)CCc1cccnc1C=NO | CI | 0 |
COc1nc(C(=O)O)c(Cl)c(OC)c1Cl | CI | 0 |
CC(C)C(CCl)NC(=O)c1cccc(C(=O)NC(CCl)C(C)C)n1 | CI | 0 |
CC(C)(CCl)NC(=O)c1cccc(C(=O)NC(C)(C)CCl)n1 | CI | 0 |
CCCCSC(=CC(=O)c1cccc(C(=O)C=C(SCCCC)SCCCC)n1)SCCCC | CI | 0 |
CN(C)C=CC(=O)c1cccc(C(=O)C=CN(C)C)n1 | CI | 0 |
Cl.NCCCCC(=O)c1cccnc1 | CI | 0 |
CSC(=S)N(C)NC(=O)c1cccc(C(=O)NN(C)C(=S)SC)n1 | CI | 0 |
CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C(=O)O.c1ccncc1 | CI | 0 |
Cc1nc(C)c(C(=O)NNC(N)=S)cc1C(=O)NNC(N)=S | CI | 0 |
Cc1nc(C)c(C(=O)NNC(=O)C[N+](C)(C)C)cc1C(=O)NNC(=O)C[N+](C)(C)C.[Cl-] | CI | 0 |
NC(=O)C(=CNC(=S)c1ccncc1)C(N)=O | CI | 0 |
CCOP(=O)(OCC)C(=CNC(=S)c1ccncc1)C(=O)OC | CM | 1 |
N#CC(=CNC(=S)c1ccncc1)C(N)=O | CI | 0 |
CCOC(=O)C(=CNC(=S)c1ccncc1)C(=O)OCC | CI | 0 |
N#CC(C#N)=CNC(=S)c1ccncc1 | CI | 0 |
CCOC(=O)C(=O)C(=CNC(=S)c1ccncc1)C(=O)OCC | CI | 0 |
CCOC(=O)C(=CNC(=S)c1cccnc1)C(=O)OCC | CI | 0 |
N#Cc1cc(C#N)c(N)nc1N | CI | 0 |
OC(Cc1cc(CC(O)(C(F)(F)F)C(F)(F)F)nc(CC(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F | CI | 0 |
NC(=O)C(=CNC(=S)c1cccnc1)C(N)=O | CI | 0 |
CCOP(=O)(OCC)C(=CNC(=S)c1cccnc1)C(=O)OC | CI | 0 |
CCCCOC(=O)C(=O)C(=CNC(=S)c1cccnc1)C(=O)C=C(C)C | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccccn1 | CM | 1 |
CON(C)c1nc(N)c(C#N)c(C#N)c1C#N | CI | 0 |
C[N+](C)(N)c1nc(N)c(C#N)c(C#N)c1C#N.[Cl-] | CI | 0 |
COCCCNc1nc(N)c(C#N)c(C#N)c1C#N | CI | 0 |
Cc1cc(CC(O)(C(F)(F)F)C(F)(F)F)cc(CC(O)(C(F)(F)F)C(F)(F)F)n1 | CI | 0 |
CC(=O)OC(Cc1cc(C=C(C(F)(F)F)C(F)(F)F)cc(C)n1)(C(F)(F)F)C(F)(F)F | CI | 0 |
Cc1nc(S)c(C#N)c(C)c1C | CI | 0 |
CCCN(CCC)C(=S)NN=Cc1ccccn1 | CI | 0 |
CNC(=S)NN=Cc1cccc(C)n1 | CI | 0 |
CCCN(CCC)C(=S)NN=Cc1cccc(C)n1 | CI | 0 |
CSC(=S)Nc1cc(C)ccn1 | CI | 0 |
CSC(=S)Nc1cccc(C)n1 | CI | 0 |
CSC(=S)Nc1cc(C)cc(C)n1 | CI | 0 |
CCNC(=S)NN=C(C)c1cccc(C(C)=NNC(=S)NCC)n1 | CI | 0 |
CCN(CC)C(=S)NN=C(C)c1cccc(C(C)=NNC(=S)N(CC)CC)n1 | CI | 0 |
CCCNC(=S)NN=Cc1cccc(C)n1 | CI | 0 |
CCC(C)NC(=S)NN=C(C)c1ccccn1 | CI | 0 |
CCCCCCNC(=S)NN=C(C)c1ccccn1 | CI | 0 |
CC(C)(C)NC(=S)NN=Cc1ccccn1 | CI | 0 |
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