smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
COP1(=S)OCC(C(C)(C)C)CO1.COP1(=S)OCC(C(C)(C)C)CO1
| 0 |
CC(C)(C)C1COP(=O)(OCc2ccccc2)OC1
| 0 |
CCOP(=S)(OCC)SC(C)(C)C
| 0 |
CCN(CC)S(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
| 0 |
CCOc1ccc(C2(C)OC(=O)C3CCCCC32)c2ccccc12
| 0 |
COc1ccc(C2OC(=O)c3ccccc32)c2ccccc12
| 0 |
CC1CCCC(=NNC(N)=O)C12CC2
| 0 |
C=C1CCCC(=NNC(N)=O)C12CC2
| 0 |
CC1(c2ccccc2)OC(=O)c2c1ccc1ccccc21
| 0 |
COc1ccc(C2(C)OC(=O)c3ccccc32)c2ccccc12
| 0 |
CC(=O)OC1(c2ccccc2)OC(=O)C(C)(C)c2ccccc21
| 0 |
CCOC(=O)CCCN(C(=O)c1ccccc1)c1scc(-c2ccccc2)c1C(=O)OCC
| 0 |
CCOC(=O)C1CCN(C(=O)c2ccccc2)c2scc(-c3ccccc3)c2C1=O
| 0 |
CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)csc1N
| 0 |
CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)csc1NC(=O)c1ccccc1
| 0 |
O=C1NC2(CCCCC2)C(=O)N1CCN(CCCl)CCCl
| 0 |
CCCCNC(=O)OCC(C)(CCC)COC(N)=O
| 0 |
CN(C)CCC=C1c2ccccc2CSc2ccccc21
| 0 |
N=S(=O)(c1ccccc1)c1ccccc1
| 0 |
CN1CCN(NCCN2CCCC(OC(=O)C(O)(c3ccccc3)c3ccccc3)C2)CC1
| 0 |
CN(C)CCC=C1c2ccccc2CN(C)c2ccccc21
| 0 |
Clc1ccc2sc3c(c2c1)CCNC3
| 0 |
O=C1c2ccccc2C(=O)N1CC(Cl)=CCl
| 0 |
N#CC(C#N)=CN1CCCC1
| 0 |
O=C(NCCCC1C2CCC(C2)C1CNC(=O)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1
| 0 |
Cn1c(CC(O)(C(F)(F)F)C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c2ccccc21
| 0 |
C=C(Br)CNC(=O)NCCN1CCOCC1
| 0 |
NC(=S)NN=C1COC(C(F)(F)F)(C(F)(F)F)C1
| 0 |
CCCCC(c1nc2c(c3c1CCCC3)CCCC2)C(O)(C(F)(F)F)C(F)(F)F
| 0 |
O=C1OC(=O)c2c1ccc1ccc(Cl)cc21
| 0 |
CCOC(=O)CC1(c2ccccc2)OC(=O)c2ccccc21
| 0 |
CCOC(=O)Cn1c(=O)c(-c2ccccc2NC(C)=O)nc2ccccc21
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCCCCCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
C[N+]12CN3CN(C1)S(=O)(=O)N(C3)C2
| 0 |
c1cc(C[N+]23CN4CN(CN(C4)C2)C3)cs1
| 0 |
CCC1(CCC#N)CCc2[nH]c3ccccc3c2C1=O
| 0 |
CCC1(CCC#N)CCC(N)=CC1=O
| 0 |
[O-][Cl+3]([O-])([O-])O.c1ccc(-c2csc3n4ccccc4c[n+]23)cc1
| 0 |
CC(C)(C)N1OC2(CCCCC2)n2c(=O)c3ccccc3c(=O)n2C1c1ccccc1
| 0 |
COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
| 0 |
NC(=O)NN=C1CCC(CC2CCCCC2)CC1
| 0 |
N#CC12C(=N)CCC1C1CC2C2C3C=CC(C3)C12
| 0 |
FC1(F)SC2C3CCC(C3)C2C1(F)F
| 0 |
ClC=CC[N+]12CN3CN(CN(C3)C1)C2
| 0 |
O=C(NCC(Br)=CBr)Nc1cccc2ccccc12
| 0 |
CN(C)C=NNC(=O)C(O)(c1ccccc1)c1ccccc1
| 0 |
O=C(NCC(Br)=CBr)Nc1cnc2ccccc2c1
| 0 |
CCCCCCCCCCNC(C)=O
| 0 |
O=C(O[Bi](c1ccccc1)c1ccccc1)C(F)(F)F
| 0 |
CN1OC(C#N)(C#N)C(C#N)(C#N)C1c1ccccc1
| 0 |
Cc1nn2c(=O)[nH]cnc2c1Cl
| 0 |
O=C(O)c1cnn2c(=S)[nH]cnc12
| 0 |
O=C(c1ccccc1)C1(c2ccccc2)SSC1(C(=O)c1ccccc1)c1ccccc1
| 0 |
COC(=O)C1ON(C(=O)c2ccccc2)C(C)C2OC12
| 0 |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1N=O
| 0 |
CN(C)CC1C(OC(=O)C(O)(c2ccccc2)C2CCCC2)C2CCN1CC2
| 0 |
CCN(CC)Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(Cc6cccc(C(F)(F)F)c6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
CN(C)CC1C2C=CC(C3CC23)C1CN(C)C
| 0 |
CN1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)C2c1ccccc1
| 0 |
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CCl
| 0 |
CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)CCl
| 0 |
S=C1SC2(CCCCCC2)NC2=C1CCCCC2
| 0 |
O=C(O)C1C[N+]12C=CC=CC2=O
| 0 |
O=S(=O)(O)SCc1ccccc1CSS(=O)(=O)O
| 0 |
CC(C(=O)O)=C(C)c1ccccc1.CC(C(=O)O)=C(C)c1ccccc1
| 0 |
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CCC(=O)CCC(C)CC=CC3C1O
| 0 |
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)CC3N)C2O)C(N)C(O)C1OC1OC(CO)C(O)C(O)C1O.O=S(=O)(O)O
| 0 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c2ccccc12
| 0 |
CCNC(=N)SCCS(=O)(=O)O
| 0 |
C[Sn](C)(Cl)Cl.Oc1ccccc1C=NCCN=Cc1ccccc1O
| 0 |
N#CC(=Cc1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
| 0 |
N#CC(=Cc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
| 0 |
N#CC(=Cc1ccc(-c2ccccc2)cc1)c1ccccc1
| 0 |
COc1ccc(OC)c(C=C(C#N)c2ccc([N+](=O)[O-])cc2)c1
| 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(Cl)cc2)c(Cl)c1
| 0 |
COc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OCc1ccccc1
| 0 |
N#CC(=Cc1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1
| 0 |
CC(=O)OC1CCC2(COS(=O)(=O)c3ccc(C)cc3)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
| 0 |
COC1=NS(=O)(=O)C2(O1)c1ccccc1-c1ccccc12
| 0 |
COC1=NS(=O)(=O)C2CCCCCCC2O1
| 0 |
COC1=NS(=O)(=O)C(C)C(C)(C)O1
| 0 |
CC1C(N2CCCCC2)N(C(=O)c2ccccc2)SC12c1ccccc1-c1ccccc12
| 0 |
CCOC1OC(c2ccccc2)=NS(=O)(=O)C1(C)C
| 0 |
CCC(C(=O)OC)C1CCN(C)C(=O)C12CO2
| 0 |
CC(c1ccccc1O)C1CCCCC1N=O
| 0 |
CN(C)C12CCCCC1S(=O)(=O)C2
| 0 |
COC(=O)N1C=NC2C3(C)C(C)=C(C)C3(C)C21C
| 0 |
CC1C(=O)C2C1CS2(=O)=O
| 0 |
O=C1NC2CC=CCC12
| 0 |
O=C1NC23CC=CCC12CCC3
| 0 |
O=C1NC2c3ccccc3CCC12
| 0 |
COC(=O)C(C)S(=O)(=O)O
| 0 |
CCOC(=O)C(C)S(=O)(=O)O
| 0 |
O=C1NC23CC=CCC12CCCCCC3
| 0 |
O=C1N(c2ccccc2)SN2C3C=CC(C4CC43)N12
| 0 |
COC(=O)C1=C2c3ccccc3NC(=O)N2NC1C(=O)OC
| 0 |
Cc1ccc(C2NC(=O)N3C(c4ccc(C)cc4)NC(=O)N23)cc1
| 0 |
Cc1ccc(C2NC(=S)N3C(c4ccc(C)cc4)NC(=S)N23)cc1
| 0 |
Cc1cccc(C2NC(=O)N3C(c4cccc(C)c4)NC(=O)N23)c1
| 0 |
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