smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(nc(SC)n(C)c2=O)N1 | CI | 0 |
Cc1cccc2c1c(=O)c1c(O)c3c(cc1n2C)OC(C)(C)C=C3 | CI | 0 |
Cc1ccc2c(=O)c3c(O)c4c(cc3n(C)c2c1)OC(C)(C)C=C4 | CI | 0 |
Cc1cccc2[nH]c3c(c(O)cc4[nH]c5cccc(C)c5c(=O)c43)c(=O)c12 | CI | 0 |
COc1c(C)c2c(c(=O)c3c(C)cccc3n2C)c2c1c(=O)c1c(C)cccc1n2C | CI | 0 |
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C=CC1(CCCCC1)O3 | CI | 0 |
COc1cc2c(c3c1c(=O)c1ccccc1n3C)C=CC1(CCCCC1)O2 | CI | 0 |
O=C1CC(NC(=O)C(F)(F)F)c2c(Br)sc(N3CCOCC3)c21 | CI | 0 |
Cl.NC1c2c(Br)sc(N3CCOCC3)c2C(=O)C1O | CI | 0 |
O=C(O)CNC(=O)C(CSC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.[NaH] | CI | 0 |
COC(=O)CNC(=O)C(CSC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC | CI | 0 |
C=CC1(O[Si](C)(C)C)CC2(C(=O)OCC)C(O)C(=O)N3CCc4cc(OC)c(OC)cc4C312 | CI | 0 |
CCOC(=O)C12CC(C=COC)(O[Si](C)(C)C)C13c1cc(OC)c(OC)cc1CCN3C(=O)C2O | CI | 0 |
O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1coc2ccccc2c1=O | CI | 0 |
O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1coc2cc(F)ccc2c1=O | CI | 0 |
CC1(C)CC(=O)c2c(nc(SSc3nc4c(c(-c5ccc(Br)cc5)c3C#N)C(=O)CC(C)(C)C4)c(C#N)c2-c2ccc(Br)cc2)C1 | CM | 1 |
CC1(C)CC(=O)c2c(nc(SSc3nc4c(c(-c5ccccc5)c3C#N)C(=O)CC(C)(C)C4)c(C#N)c2-c2ccccc2)C1 | CI | 0 |
O=c1c2cc3c(cc2[nH]c2ncccc12)OCO3 | CI | 0 |
CCN(CC)CCn1c2cc3c(cc2c(=O)c2cccnc21)OCO3.Cl | CI | 0 |
O=c1c2cccnc2[nH]c2ccc3cn[nH]c3c12 | CI | 0 |
CCN(CC)CCn1ncc2ccc3c(c(=O)c4cccnc4n3CCN(CC)CC)c21.Cl | CI | 0 |
O=c1c2cccnc2[nH]c2ccc3[nH]ncc3c12 | CI | 0 |
CCN(CC)CCn1ncc2c3c(=O)c4cccnc4n(CCN(CC)CC)c3ccc21 | CI | 0 |
CC1(C)C(=O)N(O)C(C)(C)N1N=O | CI | 0 |
CC1(C)C(=O)N(O)C(C)(C)N1O | CI | 0 |
CC1=C2CN(C(=O)OCC(C)C)CCC2C2=C(C(=O)c3ccccc3C2=O)C1C | CI | 0 |
CCOC(=O)N1CCC2C(=C(C)C(C)C3=C2C(=O)c2ccccc2C3=O)C1 | CI | 0 |
CC(=O)OC1C(CN2CCOC2=O)OC(n2cc(C)c(=O)[nH]c2=O)C1OC(C)=O | CI | 0 |
CC(=O)OC1C(CN2CCOC2=O)OC(n2ccc(=O)[nH]c2=O)C1OC(C)=O | CI | 0 |
COC(=O)CSc1[nH]c2nc(C)nc(Nc3ccccc3)c2c1C#N | CI | 0 |
CCOC(=O)c1[nH]c2nc(SC)nc(Nc3ccccc3Cl)c2c1N | CI | 0 |
Br.CN(C)c1nc(=NCc2ccccc2)ss1 | CI | 0 |
Br.COc1cc(CN=c2nc(N(C)C)ss2)cc(OC)c1OC | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3CCOCC3)n2)c(SCC(=O)O)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3CCOCC3)n2)c(S)cc1Cl | CM | 1 |
CC1=NN(c2nc(N)nc(CSc3cc(Cl)c(C)cc3S(N)(=O)=O)n2)C(C)(C)C1 | CI | 0 |
CC1=NN(c2nc(N)nc(C(C)Sc3cc(Cl)c(C)cc3S(N)(=O)=O)n2)C(C)(C)C1 | CI | 0 |
CCCCn1cnnc1NS(=O)(=O)c1cc(C)c(Cl)cc1SCC(=O)O | CI | 0 |
CC(C)Cn1cnnc1NS(=O)(=O)c1cc(C(=O)NN)c(Cl)cc1S | CI | 0 |
Cc1ncc([N+](=O)[O-])n1CCNCCCCn1ccnc1[N+](=O)[O-].Cl | CI | 0 |
Cc1ncc([N+](=O)[O-])n1CCN(C)CCCCn1ccnc1[N+](=O)[O-] | CI | 0 |
Cl.O=[N+]([O-])c1nccn1CCCNCCCn1ccnc1[N+](=O)[O-] | CI | 0 |
CN(CCCn1ccnc1[N+](=O)[O-])CCCn1ccnc1[N+](=O)[O-].O=S(=O)(O)O | CI | 0 |
Fc1ccc(-c2sc(-c3ccsc3)cc2Cc2ccsc2)cc1 | CI | 0 |
Clc1cccc(-c2sc(-c3ccsc3)cc2Cc2ccsc2)c1 | CI | 0 |
O=C(O)C[n+]1cn(NC(=O)Cc2ccccc2)cn1.[BrH2+] | CI | 0 |
CN(C(=O)Cc1ccccc1)n1cn[n+](CC(=O)OC(C)(C)C)c1.[Br-] | CI | 0 |
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C=CC1(CCCC1)O3 | CM | 1 |
COc1cc2c(c3c1c(=O)c1ccccc1n3C)C=CC1(CCCC1)O2 | CI | 0 |
CC(N)C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)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(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O | CI | 0 |
Cc1nc(-n2[nH]c(C)c(CCO)c2=O)nc(O)c1CCO | CI | 0 |
Cc1[nH]n(-c2nc(O)c(C)c(O)n2)c(=O)c1CCO | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)C(c1ccccc1)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)C(c1ccc(OC)cc1)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCOC(=O)C(NC(C)=O)C(c1ccccc1)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCOC(=O)C(NC(C)=O)C(c1ccc(OC)cc1)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
N#CC(=Cn1c(=S)[nH]c2ccccc21)c1nc2ccccc2s1 | CI | 0 |
N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)c1nc2ccccc2s1 | CI | 0 |
O=C1c2cccnc2-c2nccc3c2c1nc1cc(Br)ccc13 | CI | 0 |
O=C1c2c(O)ccnc2-c2nccc3c2c1nc1ccccc13 | CI | 0 |
NC(=O)NN=C1Cc2ccccc2C1 | CI | 0 |
NC(=S)NN=C1Cc2ccccc2C1 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1CC(=O)NC1=S | CI | 0 |
CC1=NN(c2ccccc2)C(=O)C1=CN1CC(=O)NC1=S | CI | 0 |
COc1ccccc1NC(=S)NC=C(C#N)c1nc2ccccc2s1 | CI | 0 |
N#CC(=CNC(=S)Nc1cc(Cl)ccc1Cl)c1nc2ccccc2s1 | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1=CNC(=S)C(N)=S | CI | 0 |
CC(=S)NC=C1C(=N)NN(c2ccccc2)C1=O | CI | 0 |
COc1cc(C=C2SC(=S)N(C=C(C#N)C(=O)c3ccc4ccccc4c3)C2=O)cc(OC)c1OC | CI | 0 |
COc1ccc(C=C2SC(=S)N(C=C(C#N)C(=O)c3ccc4ccccc4c3)C2=O)cc1OC | CI | 0 |
N#CC(=CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=S)c1nc2ccccc2s1 | CI | 0 |
N#CC(=CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=S)c1nc2ccccc2s1 | CI | 0 |
COc1cc(C=C2SC(=S)N(C=C3C(=O)C=C(C)OC3=O)C2=O)cc(OC)c1OC | CI | 0 |
CC1=CC(=O)C(=CN2C(=O)C(=Cc3cccc(O)c3)SC2=S)C(=O)O1 | CI | 0 |
O=C(CC(=O)Nc1ccccc1Cl)NNC(c1cc(N=Nc2ccc(Br)cc2)ccc1O)P(O)O | CI | 0 |
O=C(CC(=O)Nc1ccccc1)NNC(c1cc(N=Nc2ccc(Br)cc2)ccc1O)P(O)O | CI | 0 |
Oc1nc2ccccc2nc1C=CNC(=S)Nc1ccccc1 | CI | 0 |
Oc1nc2ccccc2nc1C=CNC(=S)Nc1cc(Cl)ccc1Cl | CI | 0 |
N#Cc1c(O)c(N=Nc2ccc(Cl)cc2)c(=O)n2c1[nH]c1ccccc12 | CI | 0 |
N#Cc1c(O)c(N=Nc2ccccc2F)c(=O)n2c1[nH]c1ccccc12 | CI | 0 |
CCCCNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | CI | 0 |
CCCCCCCCNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | CI | 0 |
CSC1NC(c2ccccc2)=C(C#N)C(=O)N1C1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CSC1NC(c2ccc(Cl)cc2)=C(C#N)C(=O)N1C1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
O=C(O)C1C(OCc2ccccc2)C(OCc2ccccc2)CN1C(=O)OCc1ccccc1 | CI | 0 |
O=C(OCc1ccccc1)N1CC(OCc2ccccc2)C(OCc2ccccc2)C1CO | CI | 0 |
CC1(C)OC2C(=O)OC(CO)C2O1 | CI | 0 |
CC1(C)OC2COC(=O)C2O1 | CI | 0 |
Cc1nnc(Nc2ccc(Cl)cc2)o1 | CI | 0 |
Cc1nnc(Nc2ccccc2)o1 | CI | 0 |
c1ccc2c(Nc3ncco3)cccc2c1 | CI | 0 |
Nc1cnc(Nc2cccc3ccccc23)o1 | CI | 0 |
FC(F)(F)c1nc2ccc(SSc3ccc4nc(C(F)(F)F)[nH]c4c3)cc2[nH]1 | CI | 0 |
FC(F)(F)c1nc2cc(Cl)c(SSc3cc4[nH]c(C(F)(F)F)nc4cc3Cl)cc2[nH]1 | CI | 0 |
CCCCc1c2c(nc3c1CCCC3O)CCCC2 | CI | 0 |
CCOC(=O)c1c2c(nc3c1CCCC3)CCCC2 | CI | 0 |
N#Cc1nc(-c2ccco2)oc1N | CI | 0 |
CC(=O)OCc1ccc(-c2nc(C#N)c(N)o2)o1 | CI | 0 |
CC1CC(=O)Nc2ccccc2N1C(=O)C1CC1 | CI | 0 |
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