smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cc(S(=O)(=O)Nc2n[nH]c(Nc3ccccc3)n2)c(S)cc1Cl | CM | 1 |
c1csc(-c2sc(-c3ccsc3)cc2Cc2ccsc2)c1 | CI | 0 |
C[n+]1ccccc1.O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)O)ccc3O)cc2)cc1)c1cc(S(=O)(=O)O)ccc1O.[Cl-].[NaH] | CM | 1 |
O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(S(=O)(=O)c3ccc(N=Nc4cc(S(=O)(=O)O)ccc4O)cc3)cc2)c1.[NaH] | CI | 0 |
CON=C(C(=O)N(C(=O)C(=NOC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)n1cnn(CC(=O)OC(C)(C)C)c1=O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | CI | 0 |
CON=C(C(=O)N(C)n1cnnc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | CI | 0 |
CON=C(C(=O)[N-]n1cn[n+](CC(=O)[O-])c1)c1csc(=N)[nH]1.[Na+] | CI | 0 |
CON=C(C(=O)OC(=NC1CCCCC1)NC1CCCCC1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | CI | 0 |
CON=C(C(=O)Nc1cncs1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | CI | 0 |
CON=C(C(=O)[N-]n1cn[n+](CC(=O)OC(C)(C)C)c1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | CI | 0 |
CON=C(C(=O)Nc1cncs1)c1csc(=N)[nH]1 | CI | 0 |
CC(C)(C)OC(=O)Cn1ncn(NC(=O)Cc2ccccc2)c1=O | CI | 0 |
CC1(C)C(C#N)C1C1=C(N2CCOCC2)C2(C)C(CCC2OC(=O)c2ccccc2)C1 | CI | 0 |
O=S(=O)(CCCC1C(CCOCc2ccccc2)C2CCCN1O2)c1ccccc1 | CI | 0 |
COC(=O)C1(C)CCCC2(C)C1CCC13C=C(C(C)C)C(CC21)CC3(Cl)C#N | CI | 0 |
CC(C)c1ccc2c(c1)C=C1OC(=O)C3(C)CCCC2(C)C13 | CI | 0 |
COC(=O)C1(C)CCCC2(C)C1CCC13C=C(C(C)C)C(CC1=O)CC32 | CI | 0 |
CN1N=C(c2ccccc2)c2cc(Cl)ccc2N=C1NN=Cc1ccc(N(C)C)cc1 | CI | 0 |
CN(C(=O)CC(=O)CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(CP(c1ccccc1)c1ccccc1)c1cccc(C(=O)CP(c2ccccc2)c2ccccc2)c1 | CI | 0 |
O=C(CP(=O)(c1ccccc1)c1ccccc1)c1cccc(C(=O)CP(=O)(c2ccccc2)c2ccccc2)c1 | CI | 0 |
CC(=O)C12CC(C#N)(N3CCCCCC3)C1C=Cc1ccccc12 | CI | 0 |
CCCCC1(NN=C2CCCCC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | CI | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-c6c(C)c(C(=O)OCC)n7ccccc67)n5)ccc4C3CCC21C | CI | 0 |
CCOC(=O)CNC1=c2ccccc2=S(=O)(O)N=N1 | CI | 0 |
CC(=O)CC12NC(=O)N(C)N=C1N(C)C(=O)N(C)C2=O | CI | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O | CI | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O | CI | 0 |
CCOC(=O)NN(C(=O)OCC)C(=C(c1ccccc1)N1CCOCC1)N(NC(=O)OCC)C(=O)OCC | CI | 0 |
[C-]#[N+]C1(C)CCC2C(C)CCC(C(=C)C)C23C=C(C)CCC13 | CI | 0 |
COC(=O)C=C1CC2OC(O)(C1)C(C)C(=O)OC1CC(C=C(C)C)OC(CC3(O)OC(CCC2O)C(C)C2(O)CCC(C)C(=O)C32)C1C | CI | 0 |
CC(C)C1CSC2N1C(=O)C2(OCc1ccccc1)C1CC1 | CI | 0 |
Cc1c(CCOC=O)c(=O)nc2[nH]ncn12 | CI | 0 |
O=C1NC(O)c2cc3ccccc3cc2O1 | CI | 0 |
[Br-].c1cc(C[S+]2CCCC2)oc1C[S+]1CCCC1 | CI | 0 |
[Cl-].c1ccc([P+](Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)s2)(c2ccccc2)c2ccccc2)cc1 | CM | 1 |
[Cl-].c1ccc([P+](Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)(c2ccccc2)c2ccccc2)cc1 | CM | 1 |
[Cl-].c1cc(C[S+]2CCCC2)sc1C[S+]1CCCC1 | CI | 0 |
CC1OC(OCC2OC(Oc3ccc(C4CC(=O)c5c(O)cc(O)cc5O4)cc3O)C(O)C(O)C2O)C(O)C(O)C1O | CI | 0 |
CC1(C(=O)O)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(O)C(C)(C)C1CC4 | CI | 0 |
Nc1cc([N+](=O)[O-])ccc1N1C(=O)CCCC1=O | CI | 0 |
Oc1nncc(NN=C(C=Cc2ccc(CC(=NNc3cnnc(O)c3Cl)c3ccccc3)cc2)c2ccccc2)c1Cl | CI | 0 |
CSC1=NN(C(C)=O)C(C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)S1 | CI | 0 |
CCOC1SC(SC)=NN1C(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1N=C(SC)SC1OCC | CI | 0 |
CC(C)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)CC=C12 | CI | 0 |
CC1(C)C(=O)c2ccccc2OC1N1CCN(C2Oc3ccccc3C(=O)C2(C)C)CC1 | CI | 0 |
CC1(C)C(O)c2ccccc2OC1N1CCN(C2Oc3ccccc3C(O)C2(C)C)CC1 | CI | 0 |
C1=C(c2ccccc2)C(N2CCOCC2)Oc2ccccc21 | CI | 0 |
CC(=N)NOCc1nc(C)no1 | CI | 0 |
COc1ccc(C2CC(=O)Oc3ccccc3O2)cc1 | CI | 0 |
O=C1C(=Cc2c[nH]c3ccccc23)C(=O)c2ccccc21 | CI | 0 |
O=C1C(=Cc2ccco2)C(=O)C2CCCCC12 | CI | 0 |
O=c1ccn(C=C(c2ccccc2)S(=O)Cc2ccccc2)c(=S)[nH]1 | CI | 0 |
O=C(NC=C(c1ccccc1)S(=O)Cc1ccccc1)Nc1ccccc1Cl | CM | 1 |
CC1CCC2C(C(=O)OC3C4CCOC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)=COC(OC3OC(CO)C(O)C(O)C3O)C12 | CI | 0 |
CC1CCC2C(C(=O)OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)=COC(OC3OC(CO)C(O)C(O)C3O)C12 | CI | 0 |
COc1ccccc1NC(=O)C(=CN1C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)SC1=S)C(C)=O | CI | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C1C(=O)NC(=O)NC1=O | CI | 0 |
CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O1 | CI | 0 |
O=C1NC(=O)C(=CNC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1C(=O)CC(=O)NC1=S | CI | 0 |
O=C(OCc1ccccc1)C(c1ccccc1)=[N+]1C(=S)Nc2ccc([N+](=O)[O-])cc21 | CI | 0 |
CCOC1=C=C=C(NC=C2SC(=S)NC2=O)C=C1 | CI | 0 |
O=C1NC(=O)C(=CNC(=S)NN=C2C(=O)Nc3ccccc32)C(=O)N1 | CI | 0 |
O=C(C(=CNC(=S)NC1C(=O)Nc2ccccc21)C(=O)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C(=Cn1c(=O)cc[nH]c1=S)C(=O)c1ccccc1)c1ccccc1 | CI | 0 |
N#CC(=Cn1ccc(=O)[nH]c1=S)C(=O)c1ccc2ccccc2c1 | CI | 0 |
C=CCNC(=S)NC=C(c1ccccc1)S(=O)Cc1ccccc1 | CI | 0 |
O=C(C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)c1ccccc1)c1ccccc1 | CI | 0 |
N#CC(=CNC(=S)NC1CCCCC1)c1nc2ccccc2s1 | CI | 0 |
Oc1nc2ccccc2nc1C=CNC(=S)NCc1ccccc1 | CI | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=Cn2c(=S)[nH]c3ccc([N+](=O)[O-])cc32)cc1 | CI | 0 |
N#CC(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)c1ccc2ccccc2c1 | CI | 0 |
N#CC(=Cn1ccc(=O)[nH]c1=S)c1nc2ccccc2s1 | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)C(C)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCOC(=O)C(NC(C)=O)C(c1ccccc1)[Sn](Cl)(c1ccccc1)c1ccccc1 | CI | 0 |
C=C1C(=O)OC2C1CCC(C)=C1C(=O)C=C(C)C12 | CI | 0 |
C=C1C(=O)OC2C1CCC(C)=C1C(=O)C3OC3(C)C12 | CI | 0 |
CC(C)=CCS(=O)c1ccccc1NC1=CC(=O)CC(C)(C)C1 | CI | 0 |
COc1ccc(-c2oc3cc(-c4cc5oc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)c5cc4OC)c(OC)cc3c2-c2ccc(OC)cc2)cc1 | CI | 0 |
CN(C)C12C=CC=CC3=C(c4ccccc4)C(c4ccccc4)=C(c4ccccc4)C31c1ccccc1C2 | CI | 0 |
CNC1c2ccccc2C(=O)c2cc3c(cc21)OCCOCCOCCOCCO3 | CI | 0 |
Cc1cnc(N=c2sc(C)cn2-c2ncc(C)s2)s1 | CI | 0 |
O=C1Nc2ccccc2C1=NNC(=S)NC=C(c1ccccc1)S(=O)Cc1ccccc1 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=Cn1c(=S)sc2ccccc21 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)NCCc1ccc(OC)c(OC)c1 | CI | 0 |
N#CC(=CN1CCNC1=S)c1nc2ccccc2s1 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)c1cccnc1 | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1=CNC(=S)NN=C1C(=O)Nc2ccccc21 | CI | 0 |
N#CC(=CNC(=S)NCc1ccccc1)c1nc2ccccc2s1 | CI | 0 |
N#CC(=Cn1c(=S)sc2ccccc21)c1nc2ccccc2s1 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)NCc1ccccc1 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=Cn1ccc(=O)[nH]c1=S | CI | 0 |
COc1ccccc1NC(=O)C(=CNC(=S)NCCNc1ccc(OC)c(OC)c1)C(C)=O | CI | 0 |
N#CC(=CNC(=S)NN=C1C(=O)Nc2ccccc21)c1nc2ccccc2s1 | CI | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=CNS(=S)c2ccncc2)cc1 | CI | 0 |
COc1ccc(CCNC(=S)NC=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1OC | CI | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=Cn2ccc(=O)[nH]c2=S)cc1 | CI | 0 |
COCOC1C=CCCCc2cc(C)c(o2)CC1 | CI | 0 |
Oc1ccccc1C1C=C(c2ccccc2)NC(N2CCCCC2)=C1c1nc2ccccc2[nH]1 | CI | 0 |
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