smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C=CCNC(=O)N1CC(C)C(=O)Nc2ccccc21 | 0 |
CC1CC(=O)Nc2ccccc2N1C(=O)C1CC1 | 0 |
CC1CC(=O)Nc2cc(Cl)ccc2N1C(=O)C1CC1 | 0 |
C(=NC12CC3CC(CC(C3)C1)C2)C1CCCCC1 | 0 |
O=C1CN2C(c3ccccc3)=NN(c3ccc([N+](=O)[O-])cc3)C2(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 | 0 |
CC12CC(=O)Nc3ccccc3N1C(c1ccccc1)=NO2 | 0 |
O=C1CC2(c3ccccc3)ON=C(c3ccccc3)N2c2ccccc2N1 | 0 |
CC1(C)CC2(C)ON=C(c3ccccc3)N2c2ccccc2N1 | 0 |
CC12CC(c3ccccc3)Nc3ccccc3N1C(c1ccccc1)=NO2 | 0 |
COCc1nc(C#N)c(N)o1 | 0 |
N#Cc1ccc(-c2nc(C#N)c(N)o2)cc1 | 1 |
N#Cc1nc(-c2ccco2)oc1N | 0 |
N#Cc1nc(C=Cc2nc(C#N)c(N)o2)oc1N | 0 |
N#Cc1nc(CCc2nc(C#N)c(N)o2)oc1N | 0 |
N#Cc1nc(-c2ccc(-c3nc(C#N)c(N)o3)cc2)oc1N | 0 |
N#Cc1nc(COCCOCc2ccccc2)oc1N | 1 |
Nc1ncnc2oc(C3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)nc12 | 0 |
CC(=O)OCc1ccc(-c2nc(C#N)c(N)o2)o1 | 0 |
N#Cc1nc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)oc1N | 0 |
C=C1OC(c2ccccc2NC)=NC12CCCCC2 | 0 |
Cc1c(C(=O)C(=O)c2ccccc2)c(C)c(C(=O)C(=O)c2ccccc2)c(C)c1C(=O)C(=O)c1ccccc1 | 0 |
O=C1CC2C(N3CCCC3)CCC(N1Cc1ccccc1)C2(O)O | 0 |
CC1=CC(=O)C(=C(C)NCCN(CCNC(C)=C2C(=O)C=C(C)OC2=O)CCNC(C)=C2C(=O)C=C(C)OC2=O)C(=O)O1 | 0 |
COc1ccc2c(c1)C1=NCCN(C)c3ccc([N+](=O)[O-])c(c31)N2 | 0 |
COc1ccccc1C1=C2C(=O)N(C)C(c3ccccc3OC)=C2C(=O)N1C | 0 |
O=[N+]([O-])c1ccc(NN=C2CN3CCN(C2)c2ccccc23)c([N+](=O)[O-])c1 | 0 |
N#CCCCCC12C3C(=O)N(c4ccccc4)C(=O)C3ON1OC1C(=O)N(c3ccccc3)C(=O)C12 | 0 |
CCOC(=O)c1cn(C)nc1NC(C)=CC(=O)c1ccccc1 | 0 |
Cc1cc(-n2c(C=Cc3ccc(Cl)cc3)nc3cc(Cl)ccc3c2=O)on1 | 0 |
COC(=O)C1=C(C)C(=O)C23C(CCCCC12)C(=O)C(C(=O)OC)C3C | 0 |
COC1(C)CCC(OS(C)(=O)=O)CO1 | 0 |
O=C(O)c1cc(S(=O)(=O)O)c2cccnc2c1O.[NaH] | 0 |
CC(C)OC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Br | 1 |
CC(C)OC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Cl | 0 |
CCCCCCCCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Br | 1 |
CCCCCCCCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Cl | 0 |
CCCCCCCCCCCCCCCCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Br | 0 |
CCCCCCCCCCCCCCCCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Cl | 0 |
COc1ccccc1C=C(NC(=O)c1ccccc1)C(=O)NC(C)C | 0 |
CCCCNC(=O)C(=Cc1cccc(N(CC)CC)c1)NC(=O)c1ccccc1 | 0 |
COC(=O)C(O)=CC(=O)c1ccc(Cl)cc1.[NaH] | 0 |
CCCCN(CCCC)CN1C(=O)C(=Cc2ccc(NC(C)=O)cc2)NC1=S | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)C(c1ccccc1)S(=O)(=O)Cc1ccccc1 | 0 |
O=C(Cc1csc2[n+]1C(=O)C(=Cc1ccc(Cl)cc1)S2)Nc1ccccc1.[Br-] | 0 |
O=C1OC(c2ccccc2)=NC1=Cc1c(O)ccc2ccccc12 | 0 |
CCCCNC(=O)C(=Cc1ccc(OC)c(OC)c1)NC(=O)c1ccccc1 | 0 |
COC(=O)C(O)=CC(=O)c1c(C)[nH]c2ccccc12.[NaH] | 0 |
COC(=O)C(O)=CC(=O)c1ccc(OC)cc1.[NaH] | 0 |
CC(=Cc1ccccc1)C=C1NC(=S)NC1=O | 0 |
Cc1ccc(-c2oc(C=Nc3ccccc3)c([N+](=O)[O-])c2-c2ccc(C)cc2)cc1 | 0 |
CCOC(=O)Cc1csc2[n+]1C(=O)C(=Cc1ccc(OC)c(OC)c1)S2.[Cl-] | 0 |
CC(=Cc1ccccc1)C=C1NC(=O)NC1=O | 0 |
CC(=Cc1ccccc1)C=C1N=C(c2ccccc2)OC1=O | 0 |
O=[N+]([O-])C(C=Nc1ccccc1)=CNc1ccccc1 | 0 |
O=[N+]([O-])C(C=Nc1ccccc1)C=Nc1ccccc1 | 0 |
O=C(NC1CCCCC1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | 0 |
CCCCCCCCCCCCCCCCNC(=O)C(=Cc1ccccc1O)NC(=O)c1ccccc1 | 0 |
CCOc1ccc(C=C2NC(=S)N(CN3CCCCC3)C2=O)cc1 | 0 |
COc1ccc(CCNC(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc1OC | 0 |
O=C(NCCc1ccccc1)C(=Cc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1 | 0 |
CCC(C)NC(=O)C(=Cc1ccccc1O)NC(=O)c1ccccc1 | 0 |
O=C1NC(=S)SC1=Cc1ccc2c(c1)OCO2 | 0 |
c1cncc(-c2ncc3cccnc3n2)c1 | 0 |
N#Cc1cc(C#N)c(N)nc1N | 0 |
CCCCc1c2c(nc3c1CCCC3O)CCCC2 | 0 |
CN(C)c1ccc(C=C(C#N)C(N)=C(C#N)C#N)cc1 | 1 |
CC(O)CN1c2ccccc2Sc2ccccc21.CS(=O)(=O)O | 0 |
C[N+](C)(C)N=Cc1ccc(O)c(O)c1.[I-] | 0 |
COc1cccc(C=NNC(=O)C[NH+](C)C)c1O.[Cl-] | 0 |
COc1cc(C(CN)N(C)C)cc(OC)c1OC.Cl | 0 |
CC(Cc1cccc2c1Nc1ccccc1S2)N(C)CCO | 0 |
N#CC(C#N)=Cc1ccc(C=C(C#N)C#N)cc1 | 0 |
c1ccc2c(c1)Sc1ccccc1N2CCCN1c2ccccc2Sc2ccccc21 | 0 |
CN(CCO)CCN1c2ccccc2Sc2ccccc21 | 0 |
O=C(Nc1ccc(Cl)c(Cl)c1)N1c2ccccc2Sc2ccccc21 | 0 |
CNC(=O)OCCN1c2ccccc2Sc2ccccc21 | 0 |
CNC(=O)OC(C)CN1c2ccccc2Sc2ccccc21 | 0 |
COc1ccc(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1 | 0 |
OCC(CN1CCCCC1)(CN1CCCCC1)CN1CCCCC1 | 0 |
CCN(CCO)CC1COc2ccccc2O1 | 0 |
CCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2ccccc21 | 0 |
CCN(CC)CCN(C(=O)C(C)(C)C)c1ccccc1N | 0 |
CCN(CC)CCn1c(C(C)(C)C)nc2ccccc21 | 0 |
CCC[Pb](CCC)(CCC)NS(=O)(=O)c1ccc(C)cc1 | 0 |
N#CC(C#N)=Cc1c[nH]c2ccccc12 | 0 |
N#CC(C#N)=Cc1cccs1 | 0 |
CN(C)CC(CO)(CN(C)C)CN(C)C | 0 |
COc1cccc(C=C(C#N)C#N)c1OC | 0 |
COC(=N)CCCl.Cl | 0 |
CCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2ccc(Cl)cc21.Cl | 0 |
Cl.O=C(N1CCN(CCO)CC1)N1c2ccccc2Sc2ccccc21 | 0 |
ClCCCC1COc2ccccc2O1 | 0 |
Br.COc1cc(CNC2=NCCC2)cc(OC)c1OC | 0 |
CC(C)(CCCCC(C)(C)[N+](C)(C)C)[N+](C)(C)C.[I-] | 0 |
CN(CCO)CCCC1COc2ccccc2O1 | 0 |
CC[N+](C)(CC)CCNC(=O)C(O)(c1ccccc1)c1ccccc1.[I-] | 0 |
CC(CC(C)(C)[N+](C)(C)C)[N+](C)(C)C.[I-] | 0 |
N#CCCC(CC#N)N1CCN(C(CC#N)CCC#N)CC1 | 0 |
COC(CCC[N+](C)(C)C)CC[N+](C)(C)C.[I-] | 0 |
Clc1ccccc1C(SCc1ccccc1)SCc1ccccc1 | 0 |
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