Datasets:
HR-machine
/
HIV

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smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
CC(=O)Oc1ccc(Nn2c3ccccc3c3ccccc32)c(C)c1
CI
0
Cc1ccc(S(Cc2ccccc2)=NS(=O)(=O)c2ccc(C)cc2)cc1
CI
0
CC(=O)Nc1ccc(Sc2nnc(NC(C)=O)s2)cc1
CI
0
CC1SC(=O)SC1C
CI
0
CC(=O)Nc1ccc(S(=O)(=O)c2nnc(NC(C)=O)s2)cc1
CI
0
NC(=O)c1ccc(S(=O)(=NS(=O)(=O)c2ccccc2)c2ccc(C(N)=O)cc2)cc1
CI
0
N=c1c2nc(Nc3ccccc3)sc2[nH]c(=S)n1-c1ccc([N+](=O)[O-])cc1
CI
0
O=C1OCc2nc3c(c(-c4ccccc4C(F)(F)F)c21)C(=O)OC3
CI
0
CC1CSC(=S)N1C(=O)N1C(=S)SCC1C
CI
0
O=C(O)c1ccc(Nc2nc3nn(Cc4ccccc4)cc3c(=O)s2)cc1
CM
1
COC1C(OC(C)=O)C(NC(=O)C(Cl)(Cl)Cl)C(I)C(N2C(=O)c3ccccc3C2=O)C1OC
CI
0
CC1(C)OC2C3OC(C(Cl)(Cl)Cl)=NC3C(I)C(N3C(=O)c4ccccc4C3=O)C2O1
CI
0
COC(=O)C1C(C(=O)OC)C12C=Cc1ccccc1C=C2
CI
0
c1ccc2c(c1)nc(NC1CCCC1)c1nc(C3CCCC3)[nH]c12
CI
0
COC1ON=C(c2c(C)cc(C)cc2C)C1C1(c2ccccc2)ON=C(c2c(C)cc(C)cc2C)O1
CI
0
Cc1ccc(S(=O)(=O)C2=c3ncccc3=C3C(=O)c4ccccc4C(=O)C32)cc1
CI
0
Cn1c2ccccc2n2c3nc4ccccc4nc3c(C#N)c12
CI
0
Cc1ccc(S(=O)(=O)c2c(N)n(CCN(C)C)c3nc4ccccc4nc23)cc1
CI
0
Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2-n2cccn2)cc1
CI
0
Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2-n2ccnc2)cc1
CI
0
COc1ccc(C=C2N=C(c3ccccc3)N(Nc3nnc(NN4C(=O)C(=Cc5ccc(OC)cc5)N=C4c4ccccc4)c4ccccc34)C2=O)cc1
CI
0
CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)C12OC1CCC2=O
CI
0
C=C1CC2OC2(C(=O)OC2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C)C1=O
CI
0
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(OC(=O)C34OC3CCC4=O)CCC12
CI
0
C=C(CC(NC(=O)c1ccc(C(CC)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O
CI
0
O=C1c2ccccc2C(=O)C2C3c4ccccc4C(c4ccccc43)C12
CI
0
COCOc1ccc(Cn2c(=O)n(C)c(=O)c3c2ncn3C)cc1[N+](=O)[O-]
CI
0
CC(C)=O.FC(F)(F)C1=[O+][Rh+2]234[O+]=C(C(F)(F)F)[OH+][Rh+2]2([O+]=C(C(F)(F)F)[OH+]3)([O+]=C(C(F)(F)F)[OH+]4)[OH+]1
CI
0
CC(O)=[OH+].CO[Rh-4]12(OC)(OC)[OH+]C(C)=[O+][Rh-4]13([OH+]C(C)=O)([O+]=C(C)[OH+]2)[n+]1ccccc1-c1cccc[n+]13
CM
1
O=S(=O)(O)c1cc(NN=Cc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C=Cc1ccc(NN=Cc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[NaH]
CA
1
COC(=O)CCCN(C)c1n[nH]c(=N)[nH]1
CI
0
CC1(C)OC2C(CO)OC(N=C(NC#N)Oc3ccccc3)C2O1
CI
0
NC(=O)NC1=NC(Cc2ccccc2)C(=O)N1Cc1ccccc1
CI
0
COC(=O)CC1N=C(NC#N)N(CCc2c[nH]c3ccccc23)C1=O
CI
0
N#CNC(=NCCc1c[nH]c2ccccc12)Oc1ccccc1
CI
0
N#CNC(=NCCc1c[nH]c2ccccc12)NCc1ccccc1
CI
0
N#CNC1=NC(Cc2ccccc2)C(=O)N1CCc1c[nH]c2ccccc12
CI
0
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl)C(=O)Nc1c(Cl)cccc1Cl
CI
0
Cn1nc(-c2ccccc2)c(N=[N+]=[N-])cc1=O
CI
0
[N-]=[N+]=NC1(Cc2ccccc2)C(=O)c2cccc3c2N(CCC3)C1=O
CI
0
[N-]=[N+]=NC1(N=[N+]=[N-])C(=O)NN=C(c2ccccc2)C1=O
CI
0
[N-]=[N+]=Nc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c2ccccc12
CI
0
[N-]=[N+]=NC1(c2ccccc2)C(=O)c2cccc3c2N(CCC3)C1=O
CI
0
c1ccc([Sn](Sc2ccccn2)(c2ccccc2)c2ccccc2)cc1
CI
0
Nc1ccccc1S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
CI
0
CSc1ncccc1C(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
CI
0
CN(C)c1nc(N(C)C)nc(N(C)CN(C)c2nc(N(C)C)nc(N(C)C)n2)n1
CI
0
COc1ccc(CC(N)C(=O)N2CC(CO)CC(n3cnc4c(N(C)C)ncnc43)C2)cc1
CI
0
COc1ccc(CC(N)C(=O)N2CC(CO)CC(n3ccc(=O)[nH]c3=O)C2)cc1
CI
0
CCCCCC1=C(c2ccc(OC)c(S(=O)(=O)N(C)C)c2)c2cc(S(=O)(=O)N(C)C)c(OC)cc2S1(=O)=O
CI
0
COc1ccc(C(=O)c2ccc(OC)c(S(=O)(=O)n3ccnc3)c2)cc1S(=O)(=O)n1ccnc1
CI
0
CC(C)CCCC(C)C1CCC2C3CCC4CC(CC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N
CA
1
CN1Cc2cc3c(cc2-c2ccccc21)OCO3
CI
0
COC1C=CC23c4cc5c(cc4C(=O)OC2CN(C)C3C1)OCO5
CI
0
CC1=CC2(C=C(C(=O)O)C34CCCC(C)(C)C3CC2OC4)OC1=O
CI
0
COc1c2c(c3ccccc3c1O)C1C=CC2C1
CI
0
CC1(C)Cc2c(C#N)c(N)c3c(c2CO1)C(=O)OC3=O
CI
0
C=C1C(=O)OC2CC(C)C3CC(=O)C(C)=C3CC12
CI
0
CC(c1ccc2c(c1)CCC1C2CC2OC23CC=CC(=O)C13C)C1CC2(C)OC2(C)C(O)O1
CI
0
COCC1C2OC(C)(C)OC2C(=O)N1C(=O)c1ccc(OC)cc1
CI
0
OC1CCSc2ccccc21
CI
0
CC12CCC3=C(CSC4=C3CSc3ccccc34)C1=CCCC2=O
CI
0
Clc1ccc([N+]2=C3C=Cc4ccccc4[O+]3[Ni-2]23[N+](c2ccc(Cl)cc2)=C2C=Cc4ccccc4[O+]23)cc1
CI
0
Clc1ccc([N+]2=C3C=Cc4ccccc4[O+]3[Co-2]23[N+](c2ccc(Cl)cc2)=C2C=Cc4ccccc4[O+]23)cc1
CI
0
O=C(c1cccnc1)[N+]1=[C-]c2ccc[o+]2[Co-2]12[N+](C(=O)c1cccnc1)=[C-]c1ccc[o+]12
CI
0
O=C(c1cccnc1)[N+]1=[C-]c2ccc[o+]2[Ni-2]12[N+](C(=O)c1cccnc1)=[C-]c1ccc[o+]12
CI
0
CC=CC#CC#CC(O)C(C=CCCCO)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
CI
0
CCOC1c2cc(C(C)C)c(O)c(O)c2C23CCCC(C)(C)C2C1OC3=O
CI
0
COc1c(C(C)C)cc2c3c1OC(=O)C31CCCC(C)(C)C1CC2
CI
0
[O-]c1on[n+]2c1c(Nc1ccc(Cl)cc1)nc1ccccc12
CI
0
NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
CA
1
NC(=O)C1(c2ccccc2)Nc2ccccc2S1
CI
0
COC(=O)C1=C(SC)SC2(C(=O)OC)C3C=C(C)C4C(N13)C42C(=O)OC
CI
0
CCOC(=O)C1=C(C(=O)OCC)C2c3ccccc3C=CN2C(C(=O)OCC)=C(SC)S1
CI
0
COC(=O)C1=C(C(=O)OC)C2C(C)=CC(C)=CN2C(C#N)=C(SC)S1
CI
0
C=CCn1c(=S)sc2c(C(=O)OCC)c3c(C)cc(C)cn3c2c1=O
CI
0
Cc1nc2ccccc2c(=O)n1NC(=S)NC1CCCCC1
CI
0
O=P(CCOc1ccccc1OCCP(=O)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2
CI
0
C(=Cc1c2oc(-c3ccccc3)cc(-c3ccccc3)c-2c2ccccc12)C=C1c2ccccc2-c2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.[O-][Cl+3]([O-])([O-])O
CI
0
COC(=O)C1C2CCC3C45CC(c6ccoc6)OC4OC(O2)C13CCC5C
CI
0
C=C1CCC23CC(CCC2C12CC(c1ccoc1)OC2=O)OC3=O
CI
0
Cc1ccc(S(=O)(=O)C2=c3nc4ccccc4cc3=C3C(=O)c4ccccc4C(=O)C32)cc1
CI
0
Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n3c2[nH]c2ccccc23)cc1
CI
0
Cc1ccc(S(=O)(=O)C2c3nc4ccccc4cc3-c3nc4ccccc4nc32)cc1
CI
0
Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)cc1
CI
0
Cc1cc2ncn(-c3nc4ccccc4nc3C(C#N)S(C)(=O)=O)c2cc1C
CI
0
N#CC(c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccccc1
CI
0
N#CC(NNC(=O)c1ccccc1O)c1c(O)ccc2ccccc12
CI
0
Cc1cc(O)nc(NNC(C#N)c2c(O)ccc3ccccc23)n1
CI
0
Cc1cc(O)nc(NNC(C#N)c2ccco2)n1
CI
0
N#CC(NNC(=O)Cc1ccccc1)c1c(O)ccc2ccccc12
CI
0
Nc1nc(N)c2ncn(CCOC(c3ccccc3)P(=O)(O)O)c2n1.[NaH]
CI
0
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N1CCCC1C(=O)OCc1ccccc1)C(C)C)C(C)C
CI
0
COc1ccc(C(NC(=O)CC(C(=O)N(C)C(C)C(=O)O)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c2ccc(OC)cc2)cc1
CI
0
COP(=O)(OC)C(=NNc1ccc([N+](=O)[O-])cc1)NCc1ccccc1
CI
0
CC(C)OP(=O)(OC(C)C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(P(=O)(OC(C)C)OC(C)C)=NN1c1ccc([N+](=O)[O-])cc1
CI
0
CCCC[Sn](CCCC)(ON(C)C(=O)c1ccc(Br)cc1)ON(C)C(=O)c1ccc(Br)cc1
CI
0
C1=Nc2ccccc2Cn2nncc21
CI
0
O=C(O)c1cc2c3nn(-c4ccccc4)c(=O)c-3c[nH]c2s1
CI
0
O=c1n(Cc2ccccc2)c2ccccc2n1CC1CS1
CI
0