smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C | 0 |
CC1(C)C(=O)c2cc3ccccc3nc2-c2ccccc21 | 0 |
CC1(C)CC2C(=O)c3ccccc3NC2c2ccccc21 | 0 |
CC1(C)c2ccccc2-c2nc3ccccc3c3c2C1OC3=O | 0 |
ON=C1c2ccccc2-c2nc3ccccc3cc21 | 0 |
Clc1ccccc1C=C1c2ccccc2-c2nc3ccccc3nc21 | 0 |
CC(C)(S)C(N)C(=O)O | 0 |
O=[N+]([O-])C=Cc1ccc(O)cc1 | 0 |
CC(C(=O)O)C(C)(C)C(=O)O | 0 |
CCN1C(=O)CSC1=S | 0 |
Oc1cnnc2ccccc12 | 0 |
CC(C)(C)c1cc(C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O | 0 |
CC(C)(C)C1=CC(=C(c2ccccc2)c2ccccc2)C=C(C(C)(C)C)C1=O | 0 |
CC(C)(C)C1=CC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O | 0 |
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 | 0 |
CNCc1c(S)ccc2ccccc12 | 0 |
CC(F)(C(N)=O)C(N)=O | 0 |
NC(=O)CCC(F)(C(N)=O)C(N)=O | 0 |
CC(C)CC(F)(C(N)=O)C(N)=O | 0 |
O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc([N+](=O)[O-])cn1 | 0 |
Clc1ccc(C=NN2CCCCCC2)c(Cl)c1 | 0 |
COCN1CCC2N(COC)CCC3N(COC)CCC1N23 | 0 |
CCCCN(CCCC)c1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
CNc1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
CC(=O)Nc1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
COC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1NC(C)=O | 0 |
CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc32)c2cc(O)c(O)cc21 | 0 |
CCOC(=O)C1(C(=O)OCC)NC(=O)CC1CC | 0 |
CCOC(C)C(C=NNC(N)=S)=NNC(N)=S | 0 |
CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1 | 0 |
Nc1ccc2oc(=O)c(C(=O)O)cc2c1 | 0 |
CC1CCC2(NC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | 0 |
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1 | 0 |
O=C1OC(=O)c2cc3c(cc21)C(=O)OC3=Cc1ccccc1 | 0 |
CC1CC(C)(C)S(=O)(=O)O1 | 0 |
CC(=O)OC1=C(C)S(=O)(=O)c2ccccc21 | 0 |
O=S1(=O)CC(=CN2CCOCC2)c2ccccc21 | 0 |
O=c1c2c(sc3ccccc13)CCC2 | 0 |
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 | 0 |
c1ccc(-c2c(-c3ccccc3)c2=NN(c2ccccc2)c2ccccc2)cc1 | 0 |
N=C(N)SCCNCC(O)C(O)CNCCSC(=N)N | 0 |
O=C(O)C=CC(=O)Nc1ccccc1O | 0 |
CCC(C)C1NC(=O)C(C(C)=O)=C1O.c1ccc(CNCCNCc2ccccc2)cc1 | 0 |
Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)n(C)c21 | 0 |
Clc1ccc(C=NN2CCCCCC2)cc1Cl | 0 |
CC1=[O+][Mn]23([O+]=C(C)C1)([O+]=C(C)CC(C)=[O+]2)[O+]=C(C)CC(C)=[O+]3 | 0 |
c1cc(C2N3CCCN2CC3)ccn1 | 0 |
CCCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)O | 0 |
CCOC(=O)C(C(=O)OCC)C1c2ccccc2-c2ccccc21 | 0 |
COP(=O)(OC)C(=O)c1ccccc1 | 0 |
c1cc2c3c(c1)ccc[n+]3[Mn]1(O2)Oc2cccc3ccc[n+]1c23 | 0 |
CSc1ncnc2[nH]c(C(O)c3ccccc3)nc12 | 0 |
CC1(C)C[N+](C)(C)C2(CCCC2)O1.[O-][Cl+3]([O-])([O-])O | 0 |
C1CCC2(CC1)C[N+]1(CCCC1)C1(CCC1)O2.[O-][Cl+3]([O-])([O-])O | 0 |
CC1(C)SC2C(NC(=O)C3(N)CCCC3)C(=O)N2C1C(=O)O | 0 |
Cc1ccc(S(=O)(=O)SCCCSS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
CNC(=NCCCN1CCOCC1)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=NCCCN4CCOCC4)NC)cc3)cc2)cc1 | 0 |
Nc1nc(SCc2ccccc2)c2ncn(CCO)c2n1 | 0 |
Nc1nc(N)c2cc(Cl)ccc2n1 | 0 |
Clc1cnnc2[nH]cnc12 | 0 |
Nc1cnn2nnnc2c1Cl | 0 |
Nc1cnn2cnnc2c1 | 0 |
O=[N+]([O-])c1ccc(C=Cc2c[n+]([O-])nc3ccccc23)cc1 | 0 |
O=C1Nc2ccccc2C1=NN1CCCCCC1 | 0 |
Brc1ccc2[nH]cc(C=NN3CCCCCC3)c2c1 | 0 |
CCOP(=O)(OCC)C(=O)C1CC1 | 0 |
NC(=O)OCC(O)COc1ccc(Cl)cc1 | 0 |
COc1ccc(-c2[nH]c3ccccc3c2-c2ccc(OC)cc2)cc1 | 0 |
Oc1ccc(CCl)c2cccnc12 | 0 |
COC(=O)c1c2oc3c(C(=O)OC)cccc3nc-2cc(N)c1=O | 0 |
CN(C)c1ccc(C=C2C=CC=C2)cc1 | 0 |
COc1cc(N(C)C)c(OC)cc1C=C1C=CC=C1 | 0 |
COc1cc(N(C)C)c(OC)cc1C=C1C=Cc2ccccc21 | 0 |
COc1cc(OC)c(OC)cc1C=C1C=Cc2ccccc21 | 0 |
COc1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
CCN(CC)c1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
COc1ccc(OC)c(C=C2C=Cc3ccccc32)c1 | 0 |
Cc1cc(C=C2C=Cc3ccccc32)ccc1N(C)C | 0 |
Nc1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
NNC(=O)NNC(=O)NN | 0 |
Nc1cc(S(N)(=O)=O)ccc1SSc1ccc(S(N)(=O)=O)cc1N | 1 |
O=C(O)C1CSC(c2cccs2)N1 | 0 |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | 0 |
NC(CSCC(N)C(=O)O)C(=O)O | 0 |
NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O | 0 |
COc1cc(OC)c(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC | 0 |
COc1c(OC)c(OC)c2c(=O)cc(-c3ccc(OC(C)C)cc3)oc2c1OC | 0 |
COc1cccc(-c2n[nH]c(=N)o2)c1 | 0 |
c1nc2c([nH]1)CCNC2c1ccc2c(c1)OCO2 | 0 |
O=C(Cc1ccccc1)OC1CN2CCC1CC2 | 0 |
CN(C)CCNC1c2ccccc2CCc2ccccc21 | 0 |
O=C(COc1ccc(Cl)cc1)OC1CN2CCC1CC2 | 0 |
ON=C1CN2CCC1CC2 | 0 |
COc1cc(OC)c2nc3occc3c(OC)c2c1 | 0 |
CC1(C)Oc2cc3oc(=O)ccc3c3c2C2C1CCC(C)(O3)C2O | 0 |
CC(C)=CCCC(C)=CCc1cc2ccc(=O)oc2cc1O | 0 |
COc1c2c(c3c(c1CCC(=O)O)OC(C)(C)C=C3)OC(C)(C)C=C2 | 0 |
CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4C(=O)O | 0 |
Nc1nc(N)c(N=O)c(O)n1 | 0 |
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