smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cn2cc(-c3ccncc3)nc2s1 | CI | 0 |
Cc1csc2nc(-c3ccncc3)cn12 | CI | 0 |
O=C1C2=C(c3ccccc31)C(c1ccc(F)cc1)N1C(=O)CCSC1=N2 | CI | 0 |
O=C1C2=C(c3ccccc31)C(c1ccccc1Cl)N1C(=O)CCSC1=N2 | CI | 0 |
O=C1C2=C(c3ccccc31)C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2 | CI | 0 |
O=C1CCC(=O)c2ccccc2N1 | CI | 0 |
O=C1CCC(=O)c2cc(Br)ccc2N1 | CI | 0 |
CC(C)(C)OC(=O)NC1CC(=O)c2ccccc2N(CC(=O)O)C1=O | CI | 0 |
CC1=NN2C(=NC(C)(C)C1)NN=C2c1ccc(N)cc1 | CI | 0 |
CC1=NN2C(=NC(C)(C)C1)NN=C2c1ccc(Cl)cc1 | CI | 0 |
CC1=NN2C(=NC(C)(C)C1)NN=C2c1ccccc1Cl | CI | 0 |
COc1ccc(C=CC(=O)c2sc(NC(=S)NC(=O)c3ccc(Cl)cc3)nc2C)cc1OC | CI | 0 |
Cc1nc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)sc1C(=O)C=Cc1ccccc1[N+](=O)[O-] | CI | 0 |
COc1ccc(C=CC(=O)c2sc(NC(=S)NC(=O)c3ccccc3F)nc2C)cc1OC | CI | 0 |
Cc1ccc(C(=O)C=Cc2ccco2)cc1 | CI | 0 |
N#CC(=Cc1ccco1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccco1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)Cc1nc(Nc2ccc(F)c(Cl)c2)c2c3c(sc2n1)CCCC3 | CI | 0 |
Sc1nc(Nc2ccccc2)c2c3c(sc2n1)CCCC3 | CI | 0 |
Sc1nc(Nc2ccc(Cl)cc2)c2c3c(sc2n1)CCCC3 | CM | 1 |
COc1ccc(C=CC(=NNC(=O)c2ccccc2)c2sc(Nc3ccc([N+](=O)[O-])cc3)nc2C)cc1OC | CI | 0 |
Cc1nc(Nc2ccc([N+](=O)[O-])cc2)sc1C(C=Cc1ccc(N(C)C)cc1)=NNC(=O)c1ccccc1 | CI | 0 |
COc1cc(C=CC(=NNC(=O)c2ccccc2)c2sc(Nc3ccc(Cl)c(Cl)c3)nc2C)ccc1O | CI | 0 |
COC(=O)C(C#N)=C1NC(=O)c2ccccc21 | CI | 0 |
O=C1NC(=C[N+](=O)[O-])c2ccccc21 | CI | 0 |
CCOC(=O)C=C1c2ccccc2C(=O)N1CC(=O)OCC | CI | 0 |
CN1C(=O)CC2(C)c3cc(C=O)ccc3N(C)C12 | CI | 0 |
CN1C(=O)CC2(C)c3cc(O)ccc3N(C)C12 | CI | 0 |
CN1C(=O)CC2(C)c3cc(O)cc(Br)c3N(C)C12 | CI | 0 |
C=CCC1C(C(C)(C)C(C(C)=O)C(=O)C(=O)OC)OC(C(C)(C)C)N1C(=O)OC | CI | 0 |
CN1CCOC1(C)CO | CI | 0 |
COCC1OCCN1C | CI | 0 |
c1ccc(C2=NOC3C4CCC(C4)C23)cc1 | CI | 0 |
Clc1ccc(C2=NOC3C4CCC(C4)C23)cc1 | CI | 0 |
O=[N+]([O-])c1cccc(C2=NOC3C4CCC(C4)C23)c1 | CI | 0 |
COc1cc2c(cc1OC)C(C(=O)c1cccc(OC)c1OC)C(=O)N(C)CC2 | CI | 0 |
COc1cccc(C(=O)C2C(=O)N(C)CCc3ccccc32)c1OC | CI | 0 |
CN1CCc2ccccc2C(C(=O)c2ccc(Cl)cc2)C1=O | CI | 0 |
O=C1CCC2(c3ccccc3)Nc3ncccc3N12 | CI | 0 |
O=C1CCC2(c3ccc(Cl)cc3)Nc3ncccc3N12 | CI | 0 |
O=C1CCC2(c3ccc(F)cc3)Nc3ncccc3N12 | CI | 0 |
NCCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O | CI | 0 |
O=c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)ccn1CCO | CI | 0 |
O=c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)ccn1CCCl | CI | 0 |
COCN1COCN(C)C1=O | CI | 0 |
CCOCN1COCN(C)C1=O | CI | 0 |
COCN1COCN(COC)C1=O | CI | 0 |
COc1ccc(C=NN2C(=O)Cc3ccccc32)cc1 | CI | 0 |
O=C1Cc2ccccc2N1N=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C1Cc2ccccc2N1N=Cc1ccc(O)cc1 | CI | 0 |
Oc1nnc2ccccc2c1Cc1ccccc1 | CI | 0 |
Cc1ccc(Cc2c(O)nnc3ccccc23)cc1 | CI | 0 |
COc1ccc(Cc2c(O)nnc3ccccc23)cc1 | CI | 0 |
Cl.Clc1ccc(CCN2CCOCC2)c(Cl)c1 | CI | 0 |
CCOc1ccc(C(CN2CCOCC2)C(C)=O)cc1OC.Cl | CI | 0 |
COc1ccc(CCN2CCOCC2)cc1.Cl | CI | 0 |
CCCCOc1cc(C[S+]2CCCC2)c(OC)cc1C[S+]1CCCC1.[Cl-] | CI | 0 |
COc1cc(C[S+]2CCCC2)c(SC)cc1C[S+]1CCCC1.[ClH2+] | CI | 0 |
[Cl-].c1cc(C[S+]2CCCC2)ccc1C[S+]1CCCC1 | CI | 0 |
CCC12CCC3CCCCC3(OO1)C(OC)O2 | CI | 0 |
CCC1CCC23OOC(C)(CCC2C1)OC3OC | CI | 0 |
CC(=O)C1CCC(C)C2CCC3(C)OOC12C(OC=O)O3 | CI | 0 |
CN1C(=O)N(C)C2(O)c3ccccc3C(=O)C12O | CI | 0 |
CN1C(=O)NC2(O)c3ccccc3C(=O)C12O | CI | 0 |
O=C1NC2(O)C(=O)c3ccccc3C2(O)N1 | CI | 0 |
O=[N+]([O-])c1ccc(-c2ccc(C=Nn3c(-c4ccc(Cl)cc4)n[nH]c3=S)o2)cc1 | CI | 0 |
S=c1[nH]nc(-c2ccccc2)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1 | CI | 0 |
Oc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccc(-c2ccc(Br)cc2)o1 | CI | 0 |
CCOC(=O)C1=C(C)N(NC(=O)OC)C2(N)N(NC(=O)OC)C(C)=C(C(=O)OCC)C12C#N | CI | 0 |
CCOC(=O)C1=C(C)N(NC(N)=O)C2(N)N(NC(N)=O)C(C)=C(C(=O)OCC)C12C(=O)OCC | CI | 0 |
CCOC(=O)C1=C(C)N(NC(N)=O)C2(N)N(NC(N)=O)C(C)=C(C(=O)OCC)C12C#N | CI | 0 |
CC1=C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)=C(C)N1 | CI | 0 |
CC1=C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)=C(C)N1 | CI | 0 |
COc1cccc(C2C(C(=O)Nc3cc(=O)n(C)c(=O)n3C)=C(C)NC(C)=C2C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1O | CI | 0 |
CCOC(=O)c1c[nH]c2c(ccc3ncccc32)c1=O | CI | 0 |
O=C(O)c1c[nH]c2c(ccc3ncccc32)c1=O | CI | 0 |
O=c1cc[nH]c2c1ccc1ncccc12 | CI | 0 |
O=C1N[Se](=O)c2ccccc21 | CM | 1 |
CCCCCCCCCCCCN1C(=O)c2ccccc2[Se]1=O | CI | 0 |
CCCCCCCCCCCCCCCCCCN1C(=O)c2ccccc2[Se]1=O | CI | 0 |
Cc1cc2c(C)n(Cc3ccc(Cl)cc3Cl)nc2c(C#N)c1C | CI | 0 |
Cc1cc2c(C)n(Cc3ccc(Cl)cc3Cl)nc2c(C(=O)O)c1C | CI | 0 |
Cc1cc2c(C)n(Cc3ccccc3Cl)nc2c(C(=O)O)c1C | CI | 0 |
O=S1Nc2cccc(C(F)(F)F)c2S1 | CI | 0 |
O=S1Nc2c(Cl)cc(Cl)c(Cl)c2S1 | CI | 0 |
Cc1cc(C)c2c(c1)NS(=O)S2 | CI | 0 |
CC(=O)C(=Cc1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccc(-c2ccccc2)cc1)c1ccccc1 | CI | 0 |
COc1ccc(C2CC(C)=Nc3c(O)nc(S)nc3N2)cc1 | CI | 0 |
CC1=Nc2c(O)nc(S)nc2NC(c2ccc(Cl)c(Cl)c2)C1 | CI | 0 |
CC1=Nc2c(O)nc(S)nc2NC(c2c(Cl)cccc2Cl)C1 | CI | 0 |
CCOC=C1N=C(c2ccccc2Br)OC1=O | CI | 0 |
CCC=C1N=C(c2ccc(Cl)cc2)OC1=O | CI | 0 |
CCOC=C1N=C(c2ccc(Cl)c(Cl)c2)OC1=O | CI | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1cccc2ccccc12 | CI | 0 |
O=C(C=Cc1ccccc1O)c1cccc2ccccc12 | CI | 0 |
O=C(C=Cc1ccccc1Cl)c1cccc2ccccc12 | CI | 0 |
N#CC(C(=O)C(=NNC(=O)c1ccccc1O)C(C#N)c1ccccc1)c1ccccc1 | CI | 0 |
N#CC(C(=O)C(=NNC(=O)c1ccccc1O)C(C#N)c1ccc(Br)cc1)c1ccc(Br)cc1 | CI | 0 |
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