smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=C(Cn1ccnc1[N+](=O)[O-])NCCO
| 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(OC)C(C)O1
| 0 |
C=CC1(C)CCC2C(=CCC3C(C)(COC4OC(C(=O)O)C(O)C(O)C4O)C(O)CCC23C)C1.C=CC1(C)CCC2C(=CCC3C2(C)CC(O)C(O)C3(C)COC2OC(C(=O)O)C(O)C(O)C2O)C1
| 0 |
CCC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C
| 0 |
CC[N+]1(CC)CCC(=O)[Pd-2]1(Cl)NC(CO)C(O)c1ccccc1
| 0 |
CC[N+]1(CC)CCC(=O)[Pd-2]1(Cl)NC(C)(C)CO
| 0 |
CC[N+]1(CC)CCC(=O)[Pd-2]1(Cl)NC(CO)CC(C)C
| 0 |
Sc1ccc2ccccc2[n+]1[Ni-4](Cl)(Cl)([n+]1c(S)ccc2ccccc21)([n+]1c(S)ccc2ccccc21)[n+]1c(S)ccc2ccccc21
| 0 |
CCOC1(NC(=O)N(C)C)C2CCCCC21
| 0 |
CCCCCC#CC1OC12CCCCC2
| 0 |
CCOC1(NC(=O)N(C)C)C2CCCC21
| 0 |
C=C1C(=O)OC2C=C(COC(C)=O)CCC(OC(C)=O)C3=CC(OC3=O)C12
| 0 |
COc1ccc(C)cc1C(=C=C=C=C(c1cc(C)ccc1OC)c1ccccc1OCc1ccccc1)c1ccccc1OCc1ccccc1
| 0 |
CC(C)(Cc1ccccc1)C(=C=C=C=C(c1ccccc1)C(C)(C)Cc1ccccc1)c1ccccc1
| 0 |
CC(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
| 0 |
CCCC(C)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)=O
| 0 |
CN(C)C(=O)NC1(N(C)C)CC1
| 0 |
CC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1.F[B-](F)(F)F
| 0 |
CC1(C)NC(=N)NC(=N)N1c1cccc(N)c1
| 0 |
COc1ccc(-c2csc(=[N+]3CCCCC3)s2)cc1.O=S(=O)(O)O
| 0 |
O=C1CC2(C(=O)O1)C1C(=O)OC(=O)C1C1c3ccccc3C=NN12
| 0 |
O=C1CC2(C(=O)O1)C1C(=O)OC(=O)C1C1C=CC=NN12
| 0 |
C1=NCCNc2nc3ccccc3cc2C=NCCNc2nc3ccccc3cc21
| 0 |
CSc1nc2cc(Cl)ccc2c2c1C=NCCN2
| 0 |
Cn1c2ccccc2c(=S)c2c(O)cc3c(c21)C=CC(C)(C)O3
| 0 |
CC[Sn](Cl)(Cl)CC
| 0 |
CCNC(=O)Nc1ccc(Cl)cn1
| 0 |
O=C(Cn1ccnc1[N+](=O)[O-])c1ccccc1
| 0 |
C1C[N+]23CCC[N+]2(C1)CCC3.F[B-](F)(F)F
| 0 |
OCCC[N+]12CCCN1CCC2
| 0 |
NCC(SSC(CN)C(=O)O)C(=O)O
| 0 |
CC(=O)Nc1cc(NC(C)=O)c(N=O)c(NC(C)=O)n1
| 0 |
CC(C)(CO)C(O)C(=O)NCCCO
| 0 |
NC(=O)c1n[nH]c(C2OC(CO)C(O)C2O)n1
| 0 |
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=[N+]([O-])C2
| 0 |
CCOC(=O)c1cn(C)c2c1C(O)=C(C(=O)OC)CC(=O)N2
| 0 |
CCOC(=O)c1cn(C)c2c1C(=O)C(C(=O)OCC)CCN2C(=O)OCC
| 0 |
CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1
| 0 |
CC1(c2cc(Cl)c(Cl)cc2Cl)NC(=O)NC1=O
| 0 |
O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
| 0 |
COC(=O)C1(Cc2ccccc2)N=C(c2ccccc2)OO1
| 0 |
COc1ccc(-c2noc(=O)c3ccccc23)cc1
| 0 |
NC(CCCCNCC(N)C(=O)O)C(=O)O
| 0 |
CCC[N+]([O-])=Cc1ccc([N+](=O)[O-])o1
| 0 |
O=[N+]([O-])c1ccc(C=[N+]([O-])CCO)o1
| 0 |
CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
| 0 |
C[Si](C)(C)OC=C1CCOC1=O
| 0 |
CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)COC(=O)CN
| 0 |
COc1ccc(C2=NC(c3ccccc3)N3C(c4ccccc4)NC(c4ccccc4)C2C3c2ccccc2)cc1
| 0 |
CCOC(=O)CCCCCNc1nc(Cl)nc(Cl)n1
| 0 |
CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12
| 0 |
CCOC(=O)C(N)CSC(=O)NC
| 0 |
CCC(c1ccccc1)c1noc(CCN(CC)CC)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
| 0 |
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1
| 0 |
CCn1c(=O)[nH]c(=O)c2conc21
| 0 |
C=C(C)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SSc1nc2ccccc2s1
| 0 |
CCC12C[N+]3([O-])CCc4c([nH]c5ccccc45)C(C(=O)OC)(c4cc5c(cc4OC)N(C)C4C(O)(C(=O)OC)C(OC(C)=O)C6(CC)C=CCN7CCC54C76)CC(C3)C1O2
| 0 |
Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)CC(=O)NC(C(=O)NC(OC1OC(C)C(N)C(O)C1O)C(O)c1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1
| 0 |
S=c1sc(-c2ccccc2)c[se]1
| 0 |
COc1ccc(-c2c[se]c(=S)s2)cc1
| 0 |
CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
| 0 |
COc1ccc(C2=NOP(c3ccccc3)(c3ccccc3)(c3ccccc3)C2)cc1
| 0 |
c1ccc(-c2c[se]nn2)cc1
| 0 |
N=c1[nH]nc[se]1
| 0 |
C=C1C2CCC3(C4CC5C6(C)CCCC5(C(O4)N(CCO)C6)C3C2)C1O
| 0 |
CCN1CC2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC
| 0 |
C=C1C2CCC3C(CCC4C5(C)CCCC43C3OCCN3C5)(C2)C1O
| 0 |
N=c1[nH]c2cc([N+](=O)[O-])cnc2s1
| 0 |
COC(OC)C(C)=NNC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
| 0 |
C[N+]12CN3CN(CP(C3)C1)C2
| 0 |
C[N+]12CN3CN(C1)CP(=O)(C3)C2
| 0 |
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)CC(C)CC=CC3C1O
| 0 |
Cc1cc2c(cc1Br)C1(C)CCC(C)C1(C)O2
| 0 |
O=C1OC(=O)C2C1C(c1ccc(Cl)cc1)N1C3C(=O)OC(=O)C3C(c3ccc(Cl)cc3)N21
| 0 |
O=C1OC(=O)C2C1C(c1ccc([N+](=O)[O-])cc1)N1C3C(=O)OC(=O)C3C(c3ccc([N+](=O)[O-])cc3)N21
| 0 |
O=C(O)C1C(C(=O)O)N2C(c3ccccc3)C(C(=O)O)C(C(=O)O)N2C1c1ccccc1
| 0 |
COc1cc2c(cc1O)C1C(O)C(O)C=C3CCN(C2)C31
| 0 |
COC1OC2C(CO)OC(n3ncc4c3ncn3cnnc43)C2O1
| 0 |
COc1nc(N)c2c3c([nH]c2c1C#N)C(C)(C)c1ccccc1N3C
| 0 |
CCn1c2c(c3ccccc31)CCSC2(C)CCN(C)C
| 0 |
CCN(CC)c1c(C)nnc2c3c(-c4ccccc4)c(-c4ccccc4)nnc3nn12
| 0 |
Cc1cc(C)c2nc3c(c(C(O)C4CCCCN4)c2c1)CCC3=Cc1ccc(Cl)cc1
| 0 |
O=S(=O)(c1ccccc1)N1CC2(CN(S(=O)(=O)c3ccccc3)c3ccccc31)CN(S(=O)(=O)c1ccccc1)c1ccccc1N(S(=O)(=O)c1ccccc1)C2
| 0 |
CCN(CC)c1c(C)nnc2c(-c3ccccc3)cnn12
| 0 |
CCN(CC)c1c(-c2ccccc2)nnc2c3ccccc3nn12
| 0 |
COC1C=CC=C(C)C(=O)NC2=CC(=O)C=C(C2=O)C(OC)C(C)CC(OC)C(OC)C(C)C=C(C)C1OC(N)=O
| 0 |
CP1(=O)CC(=O)CCCCC(=O)C1
| 0 |
C[PH]1(C)CCc2c1ccc1ccccc21
| 0 |
COc1ccc2c(c1)CCC1=C2C=C[PH]1(C)C
| 0 |
O=C1NC(O)c2cc(CO)ccc2O1
| 0 |
CCCCCCOC(=O)Nc1nnc(SSC2=NN=CC2NC(=O)OCCCCCC)s1
| 0 |
CCCCCCCCCCCCCCCCNCCCS(=O)(=O)O
| 0 |
CCCCCSSSCCCCC
| 0 |
CCCCCCCCCCCCSSSCCCCCCCCCCCC
| 0 |
ClC(Cl)(Cl)SSC(=Nc1ccccc1)SSC(Cl)(Cl)Cl
| 0 |
Cc1ccc(N=C(SSC(Cl)(Cl)Cl)SSC(Cl)(Cl)Cl)cc1
| 0 |
Cc1ccc(SSC(=S)Nc2ccccc2)cc1
| 0 |
O=S(=O)(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
| 0 |
O=S(=O)(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1
| 0 |
O=Nc1cnc(O)nc1O
| 0 |
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