smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCOC(=O)C1(C#N)C(=O)c2cc[n+](CC[n+]3ccc4c(c3)C(=O)C(C#N)(C(=O)OCC)C4=O)cc2C1=O.[Br-] | CI | 0 |
CC1=C(C#N)C(=O)N(N=Cc2ccc(Cl)cc2)C(=O)C1=c1oc(=C2C(=O)N(N=Cc3ccc(Cl)cc3)C(=O)C(C#N)=C2C)c2nccnc12 | CI | 0 |
N=C1NN(c2ccccc2)C2(O)c3ccncc3C3=NN(c4ccccc4)C(=O)C132 | CI | 0 |
COCC1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=NNC(=O)c1ccncc1 | CI | 0 |
COCC1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O | CI | 0 |
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=NNc3ccccc3)c2O)c(C)c1O | CI | 0 |
CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1 | CI | 0 |
COc1ccc(C(Nc2nc(O)c3ncn(COCCOP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)c3n2)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
CC(C)(C)C(=O)OC1CCOP(=O)(OCC2OC(n3cc(F)c(=O)[nH]c3=O)CC2O)O1 | CI | 0 |
O=C(CN1CCCCC1)OCOP(=O)(OCOC(=O)CN1CCCCC1)OCC1CCC(n2ccc(=O)[nH]c2=O)O1 | CI | 0 |
Nc1cccc(OCC2CCCN3CCCCC23)c1 | CI | 0 |
COc1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | CI | 0 |
CN1CCCCC1c1ccc(-c2cccnc2)nc1.Cl | CI | 0 |
C[N+]12CCCCC1C(CN1C(=O)CCCC1=O)CCC2.[I-] | CI | 0 |
C[N+]12CCCCC1C(COC(=O)COc1ccc(Cl)cc1Cl)CCC2.[I-] | CI | 0 |
c1cnc2c(SCC3CCCN4CCCCC34)cccc2c1 | CI | 0 |
CCOC(=O)CC1(N)CC2c3ccccc3OC(=O)C2C(=O)N1 | CI | 0 |
NC1=CC(=O)NC(=O)c2c(c3ccccc3oc2=O)C1 | CI | 0 |
N#Cc1c(N)nc2c3c1NC(=O)C(C(N)=O)C3c1ccccc1O2 | CI | 0 |
Cc1c(-c2[nH]c(N)c(C#N)c(=N)c2C#N)c(=O)oc2ccccc12 | CI | 0 |
CC12NC(=C(C#N)C#N)C(C#N)=C3NC(N)=C(C#N)C(=C31)Oc1ccccc12 | CI | 0 |
N#Cc1c(N)cc2c3ccccc3oc3c(C#N)c(N)nc1c32 | CI | 0 |
C=C1c2ccccc2Oc2nc3nc(N)c(C#N)c(N)c3c(N)c21 | CI | 0 |
c1ccc(C2C3=C(CCCC3)Nc3nc4cc5ccccc5cc4n32)cc1 | CI | 0 |
CC1=CC(c2ccccc2)n2c(nc3cc4ccccc4cc32)N1 | CI | 0 |
Clc1ccc(C2=C(c3ccccc3)C(c3ccc(Cl)cc3)N3C(=NC4CCCCC43)N2)cc1 | CI | 0 |
CCOC(=O)C1=C(N)N2C(=NC3CCCCC32)N=C1 | CI | 0 |
CCOC(=O)C1=CN2C(=NC3CCCCC32)NC1=O | CI | 0 |
CCOC(=O)C1=CNC2=NC3CCCCC3N2C1=O | CI | 0 |
CCOC(=O)c1c(SC)nc(-c2ccc(Cl)cc2)sc1=N.[O-][Cl+3]([O-])([O-])O | CI | 0 |
N#Cc1c(-c2ccccc2)nc(-c2ccccc2)sc1=S | CI | 0 |
N#CC(=C1N=C(c2ccccc2O)Oc2ccccc21)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
N#Cc1c(S)nc(-c2ccccc2)nc1SCc1ccccc1 | CI | 0 |
C[N+]1(C)CC[PH](c2ccccc2)(c2ccccc2)[Pd-2]12[N+](C)(C)CC[PH]2(c1ccccc1)c1ccccc1.[Cl-] | CI | 0 |
[Cl-].c1ccc([PH]2(c3ccccc3)CCN[Pt-2]23NCC[PH]3(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
O=C(CCc1ccccc1)On1c(-c2ccccc2)nc2ccccc2c1=S | CI | 0 |
O=C(CCc1ccccc1)ON1C(=S)C(c2ccccc2)(c2ccccc2)N=C1Sc1ccccc1 | CI | 0 |
O=C(CCc1ccccc1)ON1C(=S)NC(c2ccccc2)(c2ccccc2)C1=S | CI | 0 |
Cc1nc2c(=O)n3c4c(cccc4c2o1)CCC3 | CI | 0 |
Cc1nc2c(=O)n(-c3ccccc3)c3ccccc3c2o1 | CI | 0 |
CC(=O)C=C1Nc2sc(C)c(C)c2C(=O)S1 | CI | 0 |
CCCCOC(=O)C1CN2C(=NC1(C(F)(F)F)C(F)(F)F)Sc1ccccc12 | CI | 0 |
CCCCOC(=O)C1CN2C=CC=NC2=NC1(C(F)(F)F)C(F)(F)F | CI | 0 |
NC(Cc1ccccc1)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1 | CI | 0 |
Cn1nc2ccc([N+](=O)[O-])c(Cn3nnc4ccccc43)c2n1 | CI | 0 |
COc1ccc(CC(CO)NC2=C(C#N)CCC2)cc1 | CI | 0 |
CC1(C)OCC(C(O)C2C=CC(=O)S2)O1 | CI | 0 |
CC(=O)OC1CCC2(C)C(=CC(c3ccc(O)cc3)C3C2CCC2(C)C(OC(C)=O)CCC32)C1 | CI | 0 |
CC1CCC(C(C)C)C(Oc2nnc(C3OC(CO)C(O)C3O)o2)C1 | CI | 0 |
O=C(OCC1OC(c2nn[nH]n2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 | CI | 0 |
CCCCSC(=C(C#N)C(N)=O)c1cc2c([nH]1)CCCC2 | CI | 0 |
Nc1cnc2c(c1)c(=O)nc1n2CCS1 | CI | 0 |
Clc1ccc(C2=NCON=C2c2ccc(Cl)cc2)cc1 | CI | 0 |
CC(=O)N1CC(=O)N2C(=O)C(=Cc3ccc(Cl)cc3)N=C12 | CI | 0 |
CC(=O)NCC1OC2COC(c3ccccc3)OC2C2N=C(c3ccccc3)OC12 | CI | 0 |
CC(=O)NCC1OC2COC(c3ccccc3)OC2C(NC(=O)c2ccccc2)C1OC(=O)c1ccccc1 | CI | 0 |
CC1(C)OC2OC(C(COS(=O)(=O)C(F)(F)F)N=[N+]=[N-])C(OC(=O)c3ccccc3)C2O1 | CI | 0 |
Nc1ncnc2c1ncn2C(=O)NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
Cc1cn(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)[nH]c1=O | CI | 0 |
COc1cc(CC2C(=O)NC(=O)NC2=O)ccc1OCc1ccccc1 | CI | 0 |
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccccc1 | CI | 0 |
N#Cc1nc(C=Cc2ccccc2)oc1N | CM | 1 |
C(=NN=Cc1ccccn1)c1ccccn1 | CI | 0 |
CC(=NN=Cc1ccccn1)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN=Cc1ccccn1 | CI | 0 |
CC(=NN=Cc1ccccn1)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN=Cc1ccccn1 | CI | 0 |
CC(=NN=Cc1ccccn1)C(C)=NN=C(C)C(C)=NN=Cc1ccccn1 | CI | 0 |
CC(=NN=Cc1ccccn1)C(C)=NN=Cc1ccccn1 | CI | 0 |
CC(=Nc1ccncc1)C(C)=Nc1ccncc1 | CI | 0 |
COc1ccc(N=C(C)C(C)=Nc2ccc(OC)cc2)cc1 | CI | 0 |
CCOc1cc2c(cc1O)C(=NNS(=O)(=O)c1ccc(C)cc1)CC1C2CCC2(C)C(O)CCC12 | CI | 0 |
CC1=[O+][Co-4]23(NCCN2CCNC(=O)c2cccc4nc5ccccc5nc24)([O+]=C(C)[C-]1C)[O+]=C(C)[C-](C)C(C)=[O+]3.[Cl-] | CI | 0 |
CC[N+](CC)(CC)CC.c1ccc2c(c1)[SH+][Bi+]1([SH+]2)[SH+]c2ccccc2[SH+]1 | CI | 0 |
CC[N+](CC)(CC)CC.c1ccc2c(c1)[SH+][Sb+]1([SH+]2)[SH+]c2ccccc2[SH+]1 | CI | 0 |
[Na+].c1ccc2c(c1)[SH+][Pb]1([SH+]2)[SH+]c2ccccc2[SH+]1 | CI | 0 |
[Na+].c1ccc2c(c1)[SH+][Sn]1([SH+]2)[SH+]c2ccccc2[SH+]1 | CI | 0 |
CC[N+](CC)(CC)CC.c1ccc2c(c1)[SH+][Tl-]1([SH+]2)[SH+]c2ccccc2[SH+]1 | CI | 0 |
[Na+].c1ccc([SH+][GeH2+]2[SH+]c3ccccc3[SH+]2)c([SH+][GeH2+]2[SH+]c3ccccc3[SH+]2)c1 | CI | 0 |
Cc1cn(C(C)OCCN(O)C(=O)Oc2ccccc2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C(C)OCCN(OC(=O)Oc2ccccc2)C(=O)Oc2ccccc2)c(=O)[nH]c1=O | CI | 0 |
Cc1ccc(C=Cc2nnc(NN=Cc3ccc4c(c3)OCO4)nc2O)cc1 | CI | 0 |
CS(=O)C(C1=NOC(c2ccccc2)C1c1ccccc1)C(O)C1COC(C)(C)O1 | CI | 0 |
N#Cc1nc(CCCCCN2C(=O)c3ccccc3C2=O)oc1N | CI | 0 |
N#Cc1nc(CCN2C(=O)c3ccccc3C2=O)oc1N | CI | 0 |
CCOC(=O)C1(C(=O)OCC)CCCN1C(=O)C(CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 | CI | 0 |
Cc1c(NC(=O)CSC(=S)N2CCN(Cc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
Cc1ccc(C2C(C(=O)C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NC(=CC=Cc2ccccc2)C(=O)C(C)(C)C)cc1 | CM | 1 |
O=C(c1ccccc1)C1C(c2ccccc2)N1S(=O)(=O)c1ccccc1 | CI | 0 |
CC(=O)OC(C=Cc1ccccc1)=C(OC(C)C)C1=C(c2ccccc2)SCCCSC1=O | CI | 0 |
COc1cccc2c(=O)c3c(O)c4cc(N(C)C)ccc4c(OC(C)=O)c3oc12 | CI | 0 |
COc1c(N2CCCCC2)c2c(=O)c3ccccc3oc2c2c3ccccc3n(C)c12 | CI | 0 |
COc1c(N2CCCCC2)c2c(=O)c3ccccc3oc2c2cc(C)oc12 | CI | 0 |
CC(=O)Oc1c(N2CCCCC2)c(C(=O)c2ccccc2)c(O)c2ccn(N(C)C)c12 | CI | 0 |
CC(=O)Oc1c2oc3ccc(Cl)cc3c(=O)c2c(O)c2ccsc12 | CI | 0 |
O=c1c2c(c1=O)C1(SCCCS1)c1cc(Cl)ccc1O2 | CI | 0 |
COc1ccccc1C(=O)c1c(N2CCCCC2)c(=O)c1=O | CM | 1 |
CC(C)Oc1c(N(Cc2ccccc2)c2ccccc2C2SCCCS2)c(=O)c1=O | CI | 0 |
C(=Nc1ccccc1C1SCCCS1)c1ccccc1 | CI | 0 |
COn1oc(=O)c2ccccc21 | CI | 0 |
Cc1ccc(C)n1-c1ccccc1C1SCCCS1 | CI | 0 |
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