smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
c1ccc2c(c1)nc1n2CC2(CS1)CSc1nc3ccccc3n1C2
| 0 |
CCOC(=O)Nc1ccc2nc(N3CCCCCC3)sc2c1
| 0 |
COc1cc2c(cc1O)C(CSC)Cc1cc3c(cc1N(C)CC2)OCO3
| 0 |
COc1cc2c(cc1OC)C(CSC)Cc1cc(OC)c(OC)cc1N(C)CCC2
| 0 |
COc1cc2c(cc1O)C(CSC)Cc1cc(OC)c(OC)cc1N(C)CCC2
| 0 |
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1C=Nc1ccc(-c2nc(Cc3ccccc3)sc2C)cc1
| 0 |
c1ccc([PH](CCN2Cc3ccccc3C2)(c2ccccc2)c2ccccc2)cc1
| 0 |
O=C1C[N+]2(Cc3ccccc3)CCC1CC2
| 0 |
O=C(Nc1ccccc1)N1CC2(CN1)CNN(C(=O)Nc1ccccc1)C2
| 0 |
CC(C)CNC12CN3CN(CN(C3)C1)C2
| 0 |
CC(C)CC1NC(CC(C)C)N2C(CC(C)C)N12
| 0 |
Cc1ccccc1C1(Br)C(=O)c2ccccc2C1=O
| 0 |
CCc1ccccc1C1(Br)C(=O)c2ccccc2C1=O
| 0 |
Cc1cccc(C2(Br)C(=O)c3ccccc3C2=O)c1
| 0 |
Cc1ccc(C2(Br)C(=O)c3ccccc3C2=O)cc1
| 0 |
Cc1cccc(C)c1C1(Cl)C(=O)c2ccccc2C1=O
| 0 |
Cc1cc(C=C2OC(=O)c3ccccc32)cc(C)c1O
| 0 |
Cn1c(=O)c2nc(-c3cccnc3)cnc2n(C)c1=O
| 0 |
COC12CC(O)=C(C(C)=O)C(=O)C1(C)c1c(OC(C)=O)c(C)c(O)c(C(C)=O)c1O2
| 0 |
FC(F)(F)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
c1ccc(-c2cc3ccc4cccnc4c3o2)cc1
| 0 |
O=C1c2ccccc2-c2nc3ncccc3cc21
| 0 |
C=C=Cn1nn[nH]c1=N
| 0 |
N=c1nnn(N)[nH]1
| 0 |
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
| 0 |
CCOc1nc(C(=O)O)cc2ccsc12
| 0 |
COc1ccc2c(c1)CSCC2=O
| 0 |
C=C(C)C12CC(C)C34OC(CCCCCCCCCCC)(OC1C3C1OC1(CO)C(O)C1(O)C(=O)C(C)=CC14C)O2
| 1 |
CC(C)C1=CC2=C(C(=O)C1=O)C13CCCC(C)(C)C1CC2OC3=O
| 0 |
CC1(O)c2ccccc2[PH](C)(c2ccccc2)c2ccccc21
| 0 |
c1c2c(cc3c1OCN(C1CC1)C3)OCN(C1CC1)C2
| 0 |
COc1ccc2cc3nc(O)cc(O)c3cc2c1OC
| 0 |
NCCC1C2CC3CC(C2)CC1C3
| 0 |
NCC=C1C2CC3CC(C2)CC1C3
| 0 |
O=c1c(=Cc2ccccc2)sc2nc(-c3ccccc3)nn12
| 0 |
COc1ccc(C=c2sc3nc(-c4ccccc4)nn3c2=O)cc1
| 0 |
N#Cc1ncc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)nc1N
| 0 |
COc1ccc2c(c1)C1CCN(C)CC1OC2=O
| 0 |
C=C1C(=O)OC2C1CC1OC2C(C)CCCC(C)=CCCC1(C)O
| 0 |
O=c1c(=Cc2ccc(Cl)cc2)sc2nc(-c3ccccc3)nn12
| 0 |
CN(CO)c1nc(N(C)CO)nc(N(C)CO)n1
| 0 |
COc1ccc2[nH]c(C)cc2c1CN
| 0 |
CCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1cccc([N+](=O)[O-])c1O2
| 0 |
O=c1cnn2c(n1)OC1C(O)C(CO)OC12
| 0 |
CC12CCC3C(CCC4=CC(OC5OC(CO)C(O)C(O)C5O)CCC43C=O)C1(O)CCC2c1ccc(=O)oc1
| 0 |
C=C(C)C(=O)OC1CC(CO)=CC(O)CC(C)=CC2OC(=O)C(=C)C21
| 0 |
C=C1C(=O)OC2C=C(C)CC(O)C=C(CO)CC(OC(=O)C(C)=CC)C12
| 0 |
CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)CCC4(COC(=O)C1O)C2(C)C31CO1
| 0 |
OC1(c2ccccc2)CSC2=Nc3ccccc3C3CCN1N23
| 0 |
COc1cc(C=NC2CCCCC2)cc(OC)c1OC
| 0 |
O=C1CC(C2(c3ccc4c(c3)OCO4)SCCCS2)CO1
| 0 |
COc1cc2cc3c(c(-c4ccc5c(c4)OCO5)c2c(OC)c1OC)COC3=O
| 0 |
O=S(Cc1ccc2c(c1)OCO2)c1ccccc1
| 0 |
CCC1CC2CN3CCc4c([nH]c5ccc(OC)cc45)C(COC(=O)c4ccc(OC)c(OC)c4)(C2)C13
| 0 |
CCCCCCCCCCCCCCCCCCOCC(O)CO
| 0 |
O=C1NC(=O)C2C3C=CC(C12)C1C2C(=O)NC(=O)C2C31
| 0 |
CC1(C)CC23C4COC(=O)C2CCC1C3CC4=O
| 0 |
COC(=N)CCNC(=O)C(O)C(O)C(=O)NCCC(=N)OC
| 0 |
Nc1c(C(=O)O)sc2ncccc12
| 0 |
NN1C(=O)CSC1=NNC(=S)N=C1SCC(=O)N1N
| 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(O)C(O)C(C)O1
| 0 |
CC1CC(C)(C)C2=NCCN21
| 0 |
Cc1cccc(C)c1N=O
| 0 |
COC(=O)C1OC(OC2=C(c3ccc(OC)cc3)C(=O)C(OC3OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)=C(c3ccc(OC)cc3)C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
| 0 |
Cc1ccc(S(=O)(=O)OC2C(O)C(CO)OC2n2c(Br)c(C(N)=O)c3c(N)ncnc32)cc1
| 0 |
NC(=O)c1c2n(c3ncnc(N)c13)C1OC(CO)C(O)C1S2
| 0 |
COc1cc2c(cc1O)N=CC1CCC(O)N1C2=O.COc1cc2c(cc1O)N=CC1CCC(O)N1C2=O
| 0 |
Cc1noc(C)c1-c1onc2ccc(Cl)cc12
| 0 |
COC(=O)C1c2c(C)cc3n2C(C=CC3)C1C(=O)OC
| 0 |
COC(=O)C1c2c(C)cc3n2C(C=C(C)C3)C1C(=O)OC
| 1 |
O=C1CCCCc2scc(C(=O)O)c2N1
| 0 |
CC(=O)n1nc(C)c(-c2onc3ccc(Cl)cc23)c1C
| 1 |
C=C1C(=O)OC2(C)CCC1CC1OC1(C)CCC=C(C)CCC2O
| 0 |
C=C1CC2(CCS(=O)(=O)c3ccccc32)OC1=O
| 0 |
C=C1CC2(CCOc3ccc(Cl)cc32)OC1=O
| 0 |
C=C1CC2(CCOc3ccccc32)OC1=O
| 0 |
CCN(CC)C(NC)=[Pd-3]1(Cl)C(=O)CC[N+]1(CC)CC
| 0 |
C=C1N(c2nc(Cl)nc(Cl)n2)c2ccccc2C1(C)C
| 0 |
[O-][n+]1c(CCl)nc2ccccc2c1-c1ccccc1F
| 0 |
N#CSCc1nc2ccc(Cl)cc2c(-c2ccccc2)[n+]1[O-]
| 0 |
Cc1cc(C2C(=O)c3ccccc3C2=O)cc(C)c1O
| 0 |
CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O
| 0 |
O=C(OCc1ccccc1)C1CCN1C(c1ccccc1)c1ccccc1
| 0 |
CCOC(=O)c1nn(Cc2ccccc2)c(=S)[nH]c1=O
| 0 |
COc1cc(Cc2nnc(SC)nc2C)cc(OC)c1OC
| 0 |
CSC1=NC(=O)C2(CCCCC2)N(C)N1
| 0 |
CC1(C)NNC(SCc2ccccc2)=NC1=O
| 1 |
Nc1nnc(Cc2ccccc2[N+](=O)[O-])c(O)n1
| 0 |
O=C1CC2(C(=O)N1CN1CCCCC1)c1ccccc1-c1ccccc12
| 0 |
O=C1CC2(C(=O)N1CN1CCOCC1)c1ccccc1-c1ccccc12
| 0 |
CC(C)(C)C1(C#N)C(=O)N(c2ccc(N3C(=O)C(C#N)(C(C)(C)C)C34c3ccccc3-c3ccccc34)cc2)C12c1ccccc1-c1ccccc12
| 0 |
CC(C)(C)C1(C#N)C(=O)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
| 0 |
COc1cc(Cc2nnc(N)nc2N)cc(OC)c1OC
| 0 |
COc1cc(Cc2nnc(Nc3ccccc3)nc2O)cc(OC)c1OC
| 0 |
CC(C)c1nsc(N)c1C(N)=O
| 0 |
CC(C)c1nsc2c1C(=O)NC(C(C)(C)C)N2
| 0 |
COc1cc(Cc2nnc(N)nc2O)cc(OC)c1OC
| 0 |
COc1ccc2[nH]c3c(c2c1)CCNC3CC(C)CCC=C(C)C
| 0 |
Cc1ccc(NC(=O)NC(=O)CCl)cc1
| 0 |
CCN(CC)CCC(=O)c1ccccc1
| 0 |
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