smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
C1CN(N=NN2CCOCC2)CCO1
| 0 |
O=C1OCCN1N1CCOC1=O
| 0 |
OCCNNCCO
| 0 |
COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC(C)=O)C(OC5CC(O)C(OC)C(C)O5)C(C)O4)cc(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(=O)C(C)C)C(C)O3)C(O)C(C)O2)C(O)C(C)O1
| 0 |
COc1cc2nncc(Cl)c2cc1OC
| 0 |
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1
| 0 |
CCN(CC)CCNc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
| 0 |
Cc1nc(O)nc(O)c1Cc1ccc(Cl)cc1
| 0 |
CN(C)Cc1cc(O)c(CN(C)C)cc1O
| 0 |
OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
| 0 |
Clc1ccc(NC(Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
| 0 |
N#CSC1=C(SC#N)C(=O)c2ccccc2C1=O
| 0 |
O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1
| 0 |
CN(C)C(=O)COc1ccc(Cl)cc1Cl
| 0 |
C=CCNC(=S)Nc1ccc(Cl)cc1
| 0 |
O=C(Nc1ccc(Cl)cc1)NC(O)C(Cl)(Cl)Cl
| 0 |
N=C(N)Oc1ccc(Cl)cc1
| 0 |
CN(C)CC1CCCC(CN2CCCCC2)C1=O
| 0 |
O=C1C(CN2CCOCC2)CCCC1CN1CCOCC1
| 0 |
O=C1C(CN(Cc2ccccc2)Cc2ccccc2)CCCC1CN(Cc1ccccc1)Cc1ccccc1
| 0 |
O=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])cn1
| 0 |
NC(=O)C(O)C(O)C(N)=O
| 0 |
CC(=O)Nc1ccc(S2=Nc3ccccc3S2)cc1
| 1 |
Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
| 0 |
CC1CCCCC12NC(=O)NC2=O
| 0 |
C#CC(O)c1ccc(OC)c(OC)c1
| 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2[nH]cnc12
| 0 |
O=C(O)CCCCCCCC(O)C(O)CCCCCCCC(=O)O
| 0 |
Cc1c(Cc2ccc(Cl)cc2)c(=O)[nH]c(=O)n1C
| 0 |
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
| 0 |
O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccccc1
| 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1
| 0 |
O=C1C(CN2CCCCC2)CCCC1CN1CCCCC1
| 0 |
COc1ccc(C2CC(=O)c3cc(OC)ccc3O2)cc1
| 0 |
Oc1cc(O)c2c(ccc3ccccc32)n1
| 0 |
Nc1ccc(S(=O)(=O)C(=O)O)cc1
| 0 |
CSc1cnnc2ccccc12
| 0 |
COc1cc2nncc(SC)c2cc1OC
| 0 |
CC1=CC2=[N+]3C1=Cc1cc(C)c4n1[Mn]31(Cl)n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2
| 0 |
CC1=CC2=[N+]3C1=Cc1cc(C)c4n1[Co-2]31n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2
| 0 |
CCN(CC)CC(=O)Nc1ccc(C(=O)OCC(C)C)cc1
| 0 |
CCCCOC(=O)c1ccc(NC(=O)C(C)N(CC)CC)cc1
| 0 |
CCN(CC)CC(=O)Nc1ccc(C)c(Cl)c1
| 0 |
CCN(CC)CC(=O)Nc1cccc(Cl)c1
| 0 |
CCN(CC)CC(=O)Nc1cc(Cl)ccc1C
| 0 |
CCN(CC)CCOC(=O)c1ccc(NC(=O)CN(CC)CC)cc1
| 0 |
CNC(=O)Oc1ccc(Cl)cc1SSc1cc(Cl)ccc1OC(=O)NC
| 0 |
O=S(=O)(Sc1ccc(Cl)cc1)c1ccc(Cl)cc1
| 0 |
Oc1c(Cl)cccc1SSc1cccc(Cl)c1O
| 0 |
CNC(=O)Oc1c(Cl)cccc1SSc1cccc(Cl)c1OC(=O)NC
| 0 |
CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
| 0 |
NCS(=O)(=O)O
| 0 |
Nc1ccc(S(=O)(=O)c2ccc(NCNC(CSSCC(NCNc3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)C(=O)O)C(=O)O)cc2)cc1
| 0 |
Nc1c(Br)cc2snc3c2c1C(=O)c1ccccc1-3
| 0 |
Nc1ccc2[se]nc3c2c1C(=O)c1ccccc1-3
| 0 |
Nc1c(S)cc(O)c2c1C(=O)c1ccccc1C2=O
| 0 |
Cc1ccc2c3c(nsc13)-c1ccccc1C2=O
| 0 |
Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccc4c5c(nsc35)-c3ccccc3C4=O)c1C2=O
| 0 |
O=C1c2c([N+](=O)[O-])cc(S(=O)(=O)O)c(O)c2C(=O)c2c([N+](=O)[O-])cc(S(=O)(=O)O)c(O)c21
| 0 |
O=C1c2ccc(S(=O)(=O)O)c(O)c2C(=O)c2ccc(S(=O)(=O)O)c(O)c21
| 0 |
O=C(O)c1ccc2c3c(n[se]c13)-c1ccccc1C2=O
| 0 |
Cn1c(=O)cc(O)c2ccccc21
| 0 |
CSc1nnc2sc(=S)[nH]n12
| 0 |
CCCCCOC(=O)Nc1cc(C)c(NC(=O)CN(CC)CC)c(C)c1
| 0 |
CCCCCOC(=O)c1ccc(NC(=O)CN(CC)CC)cc1
| 0 |
CCOC(=O)c1ccccc1NC(=O)CN(CC)CC
| 0 |
CCN(CC)CC(=O)Nc1cccc(C(=O)OC(C)C)c1
| 0 |
CCCCCOC(=O)c1cccc(NC(=O)CN(CC)CC)c1
| 0 |
CCN(CC)CC(=O)Nc1cc(C)ccc1Cl
| 0 |
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
| 0 |
CN(C)CCS(=O)(=O)O
| 0 |
CCCCC(CC)CN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCC(CC)CCCC)c4c3O)c(O)c12
| 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCc3ccccc3)c2c1O
| 0 |
CCN(CC)CCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCN(CC)CC)c4c3O)c(O)c12
| 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(C(=O)NCC(=O)O)cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(C(=O)NCC(=O)O)cc3)c2c1O
| 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(N=Nc4ccccc4)cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(N=Nc4ccccc4)cc3)c2c1O
| 0 |
COc1cc2c(OC)c(-c3c(C)cc4c(C(C)C)c(OC)c(OC)cc4c3OC)c(C)cc2c(C(C)C)c1OC
| 0 |
O=C(Oc1ccccc1)N(CCO)C(c1ccccc1)C(O)c1ccccc1
| 0 |
O=C1C(Cl)=C(N2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc21
| 0 |
O=C(O)CN1C(=O)CSC1=S
| 0 |
Cc1ccc(-c2cssc2=S)cc1
| 0 |
Clc1ccc([S+](c2ccc(Cl)cc2)C(Cl)(Cl)C(Cl)(Cl)Cl)cc1
| 0 |
CS(=O)(=O)Sc1ccc(Cl)cc1
| 0 |
Cc1ccc(NC=O)cc1F
| 0 |
Clc1ncc(Cl)c(Cl)n1
| 0 |
O=C(O)c1cc2ccccc2c(S(=O)(=O)O)c1O
| 0 |
O=C(O)c1cc2cccc(S(=O)(=O)O)c2cc1O
| 0 |
O=C(O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
| 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O
| 0 |
OC1COC2C(O)COC12
| 0 |
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(S)c([N+](=O)[O-])c2)ccc1S
| 0 |
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(N(CCO)CCO)c([N+](=O)[O-])c2)ccc1N(CCO)CCO
| 0 |
O=C=Nc1cccc(S(=O)(=O)c2cccc(N=C=O)c2)c1
| 0 |
O=C=Nc1cc(S(=O)(=O)c2ccc(Cl)c(N=C=O)c2)ccc1Cl
| 0 |
CCOP(=O)(Nc1nccs1)c1ccc(N)cc1
| 0 |
O=c1oc2ccccc2c(O)c1Sc1c(O)c2ccccc2oc1=O
| 0 |
NS(=O)(=O)c1c(O)c2ccccc2oc1=O
| 0 |
CC(CC(N)C(=O)O)C(=O)O
| 0 |
CC(CC(=O)O)C(N)C(=O)O
| 0 |
CC(=O)NC(C(=O)O)(C(=O)O)C(C)CC(=O)O
| 0 |
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