smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CCO.COc1cccc(C(O)C(CN2CCCCC2)CN2CCCCC2)c1 | 0 |
CC(=O)Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2 | 0 |
Cc1cc(N=Nc2ccc(NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)c3ccc(S(=O)(=O)O)cc23)ccc1N=Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1 | 0 |
CC(NCCNC(C)C(=O)O)C(=O)O | 0 |
O=C(O)CNCCCCCCNCC(=O)O | 0 |
CCCC(NCCCCCCNC(CCC)C(=O)O)C(=O)O | 0 |
Clc1cc(Cl)c(NN=C(c2ccccc2)c2ccccc2)c(Cl)c1 | 0 |
CCC(C)c1c(N)o[nH]c1=O | 0 |
CCC(C)c1c(NC(C)=O)o[nH]c1=O | 0 |
CCC(C)c1c(NC(=O)c2ccccc2)o[nH]c1=O | 0 |
CCC(C)c1c(NS(=O)(=O)c2ccc(C)cc2)o[nH]c1=O | 0 |
CCCCCn1cnc2c(S)nc(N)nc21 | 0 |
CNP1(NC)=NP(NC)(NC)=NP(NC)(NC)=NP(NC)(NC)=N1 | 0 |
CN(c1ccccc1)P1(Cl)=NP(Cl)(Cl)=NP(Cl)(N(C)c2ccccc2)=NP(Cl)(Cl)=N1 | 0 |
CCCCCNP1(NCCCCC)=NP(NCCCCC)(NCCCCC)=NP(NCCCCC)(NCCCCC)=NP(NCCCCC)(NCCCCC)=N1 | 0 |
Cc1cccc(NP2(Nc3cccc(C)c3)=NP(Nc3cccc(C)c3)(Nc3cccc(C)c3)=NP(Nc3cccc(C)c3)(Nc3cccc(C)c3)=NP(Nc3cccc(C)c3)(Nc3cccc(C)c3)=N2)c1 | 0 |
Nc1ccc(S(N)(=O)=O)cc1SSc1cc(S(N)(=O)=O)ccc1N | 1 |
Cn1ncc(=O)[nH]c1=S | 0 |
Cn1c(=O)cn[nH]c1=O | 0 |
COP(=O)(OC)Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl | 0 |
CCc1ccc(C2=C(O)C(=O)C(c3ccccc3)=C(O)C2=O)cc1 | 0 |
Nc1ccc(C=Cc2ccnc3ccccc23)cc1 | 0 |
COc1ccc(C=Cc2ccc3ccccc3n2)cc1OC | 0 |
CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C | 0 |
CC(=NNC(=O)CCSCCC(=O)NN=C(C)c1ccc(OS(C)(=O)=O)cc1)c1ccc(OS(C)(=O)=O)cc1 | 0 |
C[N+]1(CC(=O)c2ccc(O)c(O)c2)CCOCC1 | 1 |
CCOC(=O)c1cnc(SCc2ccc(Cl)c(Cl)c2)nc1N1CC1C | 0 |
CCOC(Cc1c(N)nc(S)nc1O)OCC | 0 |
O=C1c2ccc(O)cc2OC(c2ccc(O)c(O)c2)C1O | 0 |
O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O | 0 |
COc1c(O)cc2c(c1O)C(=O)C1=C(CCCC1)C2=O | 0 |
COc1ccc2c(c1)CN(C(C)C1CCC3C4CCC5CC(O)CCC5(C)C4CCC31C)CO2 | 0 |
C=CC[PH](CC=C)(c1ccccc1)c1ccccc1 | 0 |
COC1(c2ccccc2)OC(=O)c2ccccc21 | 0 |
Nc1on[n+](-c2ccccc2)c1-c1ccccc1 | 0 |
CC1(C)OC2C3CC(C2O1)C1C3C2(Cl)CC1(Cl)C(Cl)=C2Cl | 0 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2ccc(C(F)(F)F)cc2)cc1 | 0 |
CCN(CC)CCOc1ccc(C=C(C#N)c2ccc(OC)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2ccc(OCCN3CCCCC3)cc2)cc1 | 0 |
Nc1nc(SCc2ccccn2)c2ncn(C3CCCC3)c2n1 | 0 |
CCCCn1[nH]c(=O)ccc1=O | 0 |
O=C1NNC(=O)C2C3C=CC(O3)C12 | 0 |
CCC(C)C1C(=N)NOC1=O | 0 |
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 | 0 |
CC(N)CNCC(C)N | 0 |
CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)nc(O)nc1O | 0 |
NC(=O)c1nnsc1-c1ccco1 | 0 |
COC1=NC2=NCCN2C(OC)=N1 | 0 |
C(#CCN1CCCC1)CCCN1CCCC1 | 0 |
CCN(CC)CP(CN(CC)CC)CN(CC)CC | 0 |
OC1CCC(C#CC#CC2CCC(O)CC2)CC1 | 0 |
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | 0 |
O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O | 0 |
C=CCOCC(O)CNCC(O)COCC=C | 0 |
CCOC(=O)NC(C)(C)CN(CCO)C(=O)OCC | 0 |
Cc1cccc(C(=O)c2cccc3ccccc23)c1C(=O)O | 0 |
Oc1ccc(Cl)cc1Cc1ccccc1 | 0 |
CCOc1ccc2nc(NC(=O)CC(C)=O)sc2c1 | 0 |
CNC(c1ccncc1)C(NC)c1ccncc1 | 0 |
O=P(N1CC1)(N1CC1)N1CC2CCC(CC2)C1 | 0 |
O=C(O)CSCCOCCSCC(=O)O | 0 |
N=c1cc(O)[nH][nH]1 | 0 |
CC1CCOS(=O)O1 | 0 |
Oc1ccc2ccccc2c1Br | 0 |
CCCCCCCCC(O)C(O)CCCCCCCC(=O)O | 0 |
[O-][n+]1c2c([n+]([O-])c3ccccc31)-c1cccc3cccc-2c13 | 0 |
FC(F)(F)C(F)(F)c1nnc(C(F)(F)C(F)(F)F)o1 | 0 |
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1 | 0 |
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c([N+](=O)[O-])c1 | 0 |
Nc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1 | 1 |
O=C1C2C3C=CC(O3)C2C(=O)N1N=Cc1ccc2c(c1)OCO2 | 0 |
O=C1C2C3C=CC(O3)C2C(=O)N1N=CC(O)C(O)C(O)C(O)CO | 0 |
CC1(C)C(C#N)C(=O)NC(=N)C1C(N)=O | 0 |
CCOCC(Br)C(OCC)OCC | 0 |
C=CCOc1ccc2c(C)cc(=O)oc2c1C | 0 |
C=CCc1cc2c(C)cc(=O)oc2c(C)c1OC(C)=O | 0 |
COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(C)C)c2n1 | 0 |
COC1OC(CO)C(O)C2NCSC12 | 0 |
CC12CCC(O)CC1CCC1C2C(O)CC2(C)C1CCC2(O)C(O)CO | 0 |
Cc1nc(C2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C)co1 | 0 |
ClC1OC(Cl)(Cl)C(Cl)(Cl)OC1(Cl)Cl | 0 |
N=c1[nH]c(=N)c2cnnn2[nH]1 | 0 |
O=C(O)Cc1sc(=O)[nH]c1O | 0 |
Cc1cc(O)n2nnnc2n1 | 0 |
CCOc1ccc2c(C)cc(=O)oc2c1 | 0 |
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O | 0 |
COC(=O)C=CC(=NNc1ccccc1)c1ccccc1 | 0 |
CC(=O)C(C(c1ccccc1)N1CCCc2ccccc21)N1CCOCC1 | 0 |
c1ccc(CNC2C(c3ccccc3)=NN(c3ccccc3)C2c2ccccc2)cc1 | 0 |
Cc1cc2nc(-c3ccccn3)c(-c3ccccn3)nc2cc1C | 0 |
CCOC(=O)C(CN1CCN(CC(NC=O)(C(=O)OCC)C(=O)OCC)CC1)(NC=O)C(=O)OCC | 0 |
O=C(Nc1cccc2c1C(=O)c1c(NC(=O)c3ccccc3)ccc(Nc3cccc4c3C(=O)c3ccccc3C4=O)c1C2=O)c1ccccc1 | 0 |
CC1=CC(C)S(=O)(=O)C1 | 0 |
NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | 0 |
Cc1cc(C)c2cnnn2n1 | 0 |
OCC(O)C1OC(c2ccco2)OC(CO)C1O | 0 |
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2C(O)C(O)C(O)CO | 0 |
O=C(Nc1ncnc2c1ncn2C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C(COC(=O)c2ccc([N+](=O)[O-])cc2)O1)c1ccccc1 | 0 |
COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)C(=NO)CC12 | 0 |
CC1CC2(O)C3CC(F)C4=CC(=O)CCC4(C)C3C(O)CC2(C)C1(O)C(=O)CO | 0 |
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