smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
N#CN=C1N=S(=O)(c2ccccc2)c2ccccc21
| 0 |
CS1(=O)=NC(=NC(=O)Nc2ccccc2)c2ccccc21
| 0 |
C=CCNC(=S)N=C1N=S(C)(=O)c2ccccc21
| 0 |
CC1CC2Oc3ccc(Cl)cc3C(=O)N2O1
| 0 |
Clc1ccccc1CN1COc2c(ccc3ccccc23)C1
| 0 |
COc1ccc2[nH]c3cc4c(=O)c5cc(OC)ccc5[nH]c4cc3c(=O)c2c1
| 0 |
CCOC(=O)c1cc(Cl)cc2c(=O)c3c(O)c4[nH]c5c(C(=O)OCC)cc(Cl)cc5c(=O)c4c(O)c3[nH]c12
| 0 |
O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(Cl)cc1
| 0 |
O=C1OCCOCCSCCOCCOC(=O)c2cccc1n2
| 0 |
O=C1OCCSCCOCCSCCOC(=O)c2cccc1n2
| 0 |
O=C1OCCOCCOCCOCCOCCOCCOC(=O)c2cccc1n2
| 0 |
O=C1OCCOCCOCCOCCOC(=O)c2cccc1c2
| 0 |
O=c1c2c([nH]n1-c1ccccc1)-c1ccccc1CS2
| 0 |
O=c1[nH][nH]c2c1SCc1ccccc1-2
| 0 |
CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
| 0 |
CN(C)C(=S)N=c1ssc(=NC(=S)N(C)C)n1-c1ccccc1
| 0 |
CN(C)C(=S)N=c1ssc(=NC(=S)N(C)C)n1-c1ccc([N+](=O)[O-])cc1
| 0 |
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Br)cn1
| 0 |
O=C(NC(=O)c1c(F)cccc1F)Nc1ncc(Cl)cc1Cl
| 0 |
O=C(NC(=O)c1c(F)cccc1F)Nc1ncc(Br)cc1Br
| 0 |
CN(C)C12CCCCCCC1S(=O)(=O)C2
| 0 |
COc1ccc(C=NNc2nnc3c4ccccc4c4ncccc4c3n2)cc1
| 1 |
CC(C)N1C(=O)C(C#N)=C(c2ccccc2)SC1c1ccccc1
| 0 |
CC(C)N=c1sc(-c2ccccc2)c(C#N)c(=O)n1C(C)C
| 0 |
COC1=CC(O)(CC(N)=O)c2ccccc2C1=O
| 0 |
COC1=CC2C3Cc4c(-c5cc(OC)c(O)c6c5CC5C7C=C(OC)C(=O)CC67CCN5C)cc(OC)c(O)c4C2(CCN3C)CC1=O.O=C(O)C(O)C(O)C(=O)O
| 0 |
C[c-]1nc2ccccc2c(C(=O)NO)[n+]1=O
| 0 |
S=C(c1cc(Br)ccc1Br)N1CN2CCN(C2)C1
| 0 |
CC12C=C3CC(OC(=O)c4ccccc4)CCC3(O1)c1ccccc12
| 0 |
COc1cc2c(cc1OC)C13CCC(O)CC1=CC2(C)O3
| 0 |
CC(C)(C)N1CC1CNC(=O)C(=O)NCC1CN1C(C)(C)C
| 0 |
COc1ccc(C2(c3ccc(OC)cc3)N=NC3(C)CC32)cc1
| 0 |
C[S+](C)c1ccccc1NC(C)(C)C.O=C(O)C(F)(F)F
| 0 |
CSC1(CC(=O)N(C)C)C(=O)Nc2ccccc21
| 0 |
CSC1(CC(=O)N2CCCCC2)C(=O)Nc2ccccc21
| 0 |
CN1C(=O)CC(Sc2ccccc2)c2ccccc21
| 0 |
CN1C(=O)CC(Sc2ccccc2)c2cc(Cl)ccc21
| 0 |
O=C(CC1(O)C(=O)N(CN2CCCCC2)c2ccccc21)c1ccccc1
| 0 |
S=C1Cc2[nH]c(=S)sc(=S)c2C(=S)N1
| 0 |
S=C1SC2(CCCC2)NC2=C1CCC2
| 0 |
N#CC(C(=N)c1ccccc1)=C1SSC(=C(C#N)C(=N)c2ccccc2)S1
| 0 |
O=c1c(Cl)c2cc3c(cc2c2ccccc12)nc1cccnc1n3C1CCCCC1
| 0 |
CC1=NNB(O)c2sccc21
| 0 |
NC1C2CC3CC(C2)CC1(N)C3
| 0 |
CC[As](CC)SCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
| 0 |
CCC1=C(c2ccc(OC)cc2)CCC2(CCNC2)C1C
| 0 |
N#CC1=C(C#N)CCC2(C#N)C3C=CC(O3)C2(C#N)CC1
| 0 |
CCOc1ccc2nc3cc(N=Nc4ccc5c(N)c6cc(OCC)ccc6nc5c4)ccc3c(N)c2c1
| 0 |
C=C(C)CN1C(=O)C(C)SC1=NN=C1SCC(=O)N1C
| 0 |
O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
| 0 |
CCCC1(CC(=O)O)OCCc2c1[nH]c1ccccc21
| 0 |
COCN(COC)c1nc(CCC(Br)(Br)Br)nc(N(COC)COC)n1
| 0 |
O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(O)c21
| 0 |
COc1cc2c[n+]3ccc4cc(OC)c(OC)cc4c3cc2cc1O
| 0 |
FC(F)(F)c1cccc(N(c2nc(Cl)nc(Cl)n2)c2nc(Cl)nc(Cl)n2)c1
| 0 |
CC1=CSC2=NCCCCN12
| 0 |
CCCOC(=O)Nc1ccc2nc(N(C)C)sc2c1
| 0 |
CCOC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1
| 0 |
Cc1c2cccc1CSCc1cccc(c1C)CSC2
| 0 |
COC(=O)c1cc2c(C(=O)OC)cc1CSCc1cccc(c1)CSC2
| 0 |
C=C1C(=O)OC2C=C(CO)C(OC(C)=O)CC(O)C(C)=CC(OC(=O)C(C)CC)C12
| 0 |
CNc1ccc(F)cc1SSc1cc(F)ccc1NC
| 0 |
CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
| 0 |
CN(C)CCNC(c1ccccc1)C(O)c1ccccc1
| 0 |
NCCCCNC(c1ccccc1)C(O)c1ccccc1
| 0 |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1
| 0 |
CC(C)(C)c1cc(C(C)(C)O)c2c(c1)C(C)(C)OS2(C)Cl
| 0 |
O=C(O)c1ccccc1P12(OC(=O)c3ccccc31)OC(=O)c1ccccc12
| 0 |
COc1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-]
| 0 |
CC1(C)CC2C=C(C=O)C3(C=O)CC3(C)C2C1
| 0 |
C=C(OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O)C(C)=CC
| 0 |
CCOC(=O)Cc1csc2nc(-c3ccccc3)nn12
| 0 |
CCOC(=O)C(=NO)C1=CSC2=NNC(C)(C)N12
| 0 |
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
| 0 |
N=c1ccn2c(n1)OC1C(OC(=O)C34CC5CC(CC(C5)C3)C4)C(COC(=O)C34CC5CC(CC(C5)C3)C4)OC12
| 0 |
Cc1cnc2c(c1)CCCC2C(N)=S
| 0 |
CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
| 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1
| 0 |
COC(=O)Nc1nc(O)c2cc(SC)ccc2n1
| 0 |
CC12OC3(C)c4ccccc4OP3(c3ccccc3)(Oc3ccccc31)O2
| 0 |
O=c1c(=CC=Cc2ccccc2)sc2n1CCN=2
| 0 |
COCCCNC1=C(C#N)C(=O)NC(c2cccc([N+](=O)[O-])c2)S1
| 0 |
COCCCNC1=C(C#N)C(=O)NC2(CCCC2)S1
| 0 |
COc1ccccc1N=C1SCC(=O)N1Cc1ccco1
| 0 |
CN(C)CCOc1cccc2c1C(=O)c1ccccc1C2=O
| 0 |
CCN1C(=O)C(N2CCCCC2)SC1=CC(=O)O
| 0 |
CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1CC
| 0 |
CN(C)P1(=O)OCC(C(C)(C)C)CN1c1ccccc1
| 0 |
O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
| 0 |
O=S1(=O)C(c2ccccc2)=C(O)c2cc3ccccc3nc21
| 0 |
O=S1(=O)C(c2cccc(F)c2)=C(O)c2cc3ccccc3nc21
| 0 |
O=S1(=O)C(c2ccc(F)cc2)=C(O)c2cc3ccccc3nc21
| 0 |
OC1(c2cccc(Cl)c2)C2=NCCCN2c2ccccc21
| 0 |
O=S1(=O)C(c2cccc(C(F)(F)F)c2)=C(O)c2cc3ccccc3nc21
| 0 |
O=S(=O)(O)O.O=[N+]([O-])c1ccc(-c2csc(=[N+]3CCCCC3)s2)cc1
| 0 |
O=C1OC2CSCC2O1
| 0 |
O=C1OC2CS(=O)CC2O1
| 0 |
CC(=O)OC1SCC2OC(=O)OC21
| 0 |
CC(=O)OC1SC(OC(C)=O)C2OC(=O)OC12
| 0 |
CC1(C)CCC(c2cc(O)c3c(c2O)C(=O)C=CC3=O)O1
| 0 |
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