smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1 | CI | 0 |
CC(Oc1ccc(OCC2CCCCC2)cc1)C(=O)O | CI | 0 |
CC(Oc1ccc(OCC2CCCCC2)cc1)C(N)=O | CI | 0 |
CNC(=O)C(C)Oc1ccc(OCC2CCCCC2)cc1 | CI | 0 |
CC(Oc1ccc(OCC2CCCCC2)cc1)C(=O)NCCO | CI | 0 |
CC(Oc1ccc(OCC2CCCCC2)cc1)C(=O)N(CCO)CCO | CI | 0 |
CC(O)CNC(=O)C(C)Oc1ccc(OCC2CCCCC2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)CSC2c2ccccc2)cc1 | CI | 0 |
COc1ccc(C2SCC(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)CSC2c2ccc(O)cc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
COc1ccc(C2SCC(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)c(OC)c1 | CI | 0 |
COc1cc(C2SCC(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC | CI | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)OCc1ccccc1)C(C)C | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1 | CI | 0 |
CC(=O)NC(CCCOC(C)=O)C(=O)NC(CCCOC(C)=O)C(=O)NC(CCCOC(C)=O)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1 | CI | 0 |
CC(=O)CCCCC(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCc2ccccc2)cc1 | CI | 0 |
COC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1 | CI | 0 |
CC(=O)OCCCC(NC(=O)OC(C)(C)C)C(=O)NC(CCCOC(C)=O)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1 | CI | 0 |
CS(=O)(=O)O.Cc1c2[nH]c3ccc(Br)cc3c2c(C)c2nccc(O)c12 | CI | 0 |
CS(=O)(=O)O.Cc1nc2c(C)c3c([nH]c4ccc(Cl)cc43)c(C)c2c(O)c1C | CI | 0 |
CCCc1cc(O)c2c(C)c3[nH]c4ccc(Cl)cc4c3c(C)c2n1.CS(=O)(=O)O | CI | 0 |
CCOC(=O)CCCc1cc(O)c2c(C)c3[nH]c4ccc(Cl)cc4c3c(C)c2n1.CS(=O)(=O)O | CI | 0 |
CCOC(=O)CCc1c(C)nc2c(C)c3c([nH]c4ccc(Cl)cc43)c(C)c2c1O | CI | 0 |
CCC(=O)c1ccc2[nH]c3c(C)c4c(O)cc(C)nc4c(C)c3c2c1 | CI | 0 |
Cc1ccccc1N1C(=O)C2C=CC(n3[nH]c(=O)n(Cc4ccccc4)c3=O)CC2C1=O | CI | 0 |
Cc1ccc(N2C(=O)C3C=CC(n4[nH]c(=O)n(Cc5ccccc5)c4=O)CC3C2=O)cc1 | CI | 0 |
COc1ccc(N2C(=O)C3C=CC(n4[nH]c(=O)n(Cc5ccccc5)c4=O)CC3C2=O)cc1 | CI | 0 |
O=C1C2C=CC(n3[nH]c(=O)n(Cc4ccccc4)c3=O)CC2C(=O)N1c1cccc(Cl)c1 | CI | 0 |
CC1=CC2C(=O)N(c3ccccc3)C(=O)C2CC1n1[nH]c(=O)n(Cc2ccccc2)c1=O | CI | 0 |
O=C1C2C=CC(n3[nH]c(=O)n(Cc4ccccc4)c3=O)CC2C(=O)N1c1ccc(Br)cc1 | CI | 0 |
Cn1c2c(O)c(O)ccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 | CI | 0 |
COc1c(C)c2c(c3c1c(=O)c1ccccc1n3C)C=CC(C)(C)O2 | CI | 0 |
Cc1cccc2c1c(=O)c1c(O)cc3c(c1n2C)C=CC(C)(C)O3 | CM | 1 |
Cc1cccc2c(=O)c3c(O)cc4c(c3n(C)c12)C=CC(C)(C)O4 | CI | 0 |
CCC1(C)C=Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1 | CI | 0 |
CCC1(C)C=Cc2c(cc(OC)c3c(=O)c4ccccc4n(C)c23)O1 | CI | 0 |
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3O)C1=O | CI | 0 |
CCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O | CI | 0 |
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(=O)CCl)C1=O | CI | 0 |
COCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O | CI | 0 |
CC1=C(N(C)C)C(=O)c2nc3n(c2C1=O)CCC3OC(N)=O | CI | 0 |
COC1=C(NC(C)=O)C(=O)c2nc3n(c2C1=O)CCC3 | CI | 0 |
O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NN=Cc1ccc(O)cc1 | CI | 0 |
O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NN=Cc1ccc(Cl)cc1 | CI | 0 |
O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NN=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(C=NNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1OC | CI | 0 |
CC(C)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NN=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(C)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NN=Cc1ccc(Cl)cc1 | CI | 0 |
Cc1c(CCCl)c(Cl)n2c(nc3ccccc32)c1C#N | CI | 0 |
Cc1c(CCCl)c(N=[N+]=[N-])n2c(nc3ccccc32)c1C#N | CI | 0 |
N#Cc1c(Cl)cc(C#N)n2c1nc1ccccc12 | CI | 0 |
Cc1cc2nc3c(C#N)c(C)c(CCCl)c(Cl)n3c2cc1C | CI | 0 |
Cc1cc(C)n2c(nc3ccccc32)c1C#N | CI | 0 |
O=[N+]([O-])c1ccc2nc3ccc([N+](=O)[O-])cn3c2c1 | CI | 0 |
C=CCCCN1CCCCC1=S | CI | 0 |
C=CCCCN1CCCC(C)C1=S | CI | 0 |
C=CCCCC1CCCNC1=S | CI | 0 |
C=CCCC1(C)CCCNC1=S | CI | 0 |
C=CCCC1CCCNC1=S | CI | 0 |
CC#CCCCC1(C)CCCNC1=S | CI | 0 |
CC1NC(=O)c2cc(O)nc(O)c21 | CI | 0 |
CC1c2c(cc(O)nc2O)C(=O)N1C | CI | 0 |
CCC1c2c(cc(O)nc2O)C(=O)N1C | CI | 0 |
CCN1C(=O)c2cc(O)nc(O)c2C1C | CI | 0 |
CCCCN1C(=O)c2cc(O)nc(O)c2C1C | CI | 0 |
CCCN1C(=O)c2cc(O)nc(O)c2C1C | CI | 0 |
CCC12CCCN(Cc3ccccc3)C1c1c([nH]c3ccccc13)C(C(=O)OC)C2.Cl | CI | 0 |
CCC12CCCN(Cc3ccccc3)C1c1c(n(C)c3ccccc13)CC2.Cl | CI | 0 |
CCC12CCCN(Cc3ccccc3)C1c1c([nH]c3ccccc13)C(CO)C2 | CI | 0 |
CCC12CCCN(Cc3ccccc3)C1c1c(n(C)c3ccccc13)C(C(=O)O)C2.Cl | CI | 0 |
CCC12CCCN(Cc3ccccc3)C1c1c(n(C)c3ccccc13)C(C(=O)OC)C2 | CI | 0 |
CCC12CCCN(Cc3ccccc3)C1c1c(n(C)c3ccccc13)C(CO)C2 | CI | 0 |
CCOC(OC1=C(C#N)CCC1)C(C)[Se]c1ccccc1 | CM | 1 |
CCOC(=O)C1=C(OC(OCC)C(C)[Se]c2ccccc2)CCC1 | CM | 1 |
CCOC(=O)C1=C(OC(OCC)C(CC)[Se]c2ccccc2)CCC1 | CI | 0 |
CCOC(=O)C1=C(OC(OCC)C([Se]c2ccccc2)C(C)C)CCC1 | CI | 0 |
CCOC(OC1=C(C#N)CCC1)C(CC)[Se]c1ccccc1 | CI | 0 |
CCOC(OC1=CCCC1)C(C)[Se]c1ccccc1 | CI | 0 |
O=C1NC(Cc2ccccc2)C(=O)N2CCCC12 | CI | 0 |
O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12 | CI | 0 |
COc1ccc(CC2NC(=O)C3CCCN3C2=O)cc1 | CI | 0 |
O=C1NC(Cc2ccc(Cl)cc2)C(=O)N2CCCC12 | CI | 0 |
O=C1NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCCC12 | CI | 0 |
O=C1NC(Cc2ccc(O)c(O)c2)C(=O)N2CCCC12 | CI | 0 |
NC(=O)c1cccc(C2OC(CO)C(O)C2O)c1 | CI | 0 |
NC(=O)c1cccc(C2OC(COP(=O)(O)O)C(O)C2O)c1.[NaH] | CI | 0 |
COc1cc(CO)c(C2OC(CO)C(O)C2O)c(OC)c1 | CI | 0 |
Cc1cc(C2CC(O)C(CO)O2)c(F)cc1F | CI | 0 |
Cc1cc(C)c(C2CC(O)C(CO)O2)cc1C | CI | 0 |
OCC1OC(c2ccccc2)CC1O | CI | 0 |
COc1ccc2[nH]c3c(c2c1)C(c1ccccc1)CC1C(=O)N(c2ccccc2)C(=O)C31 | CI | 0 |
CCn1c2c(c3ccccc31)C(c1ccc(Cl)cc1)CC1C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
COc1ccc(C2CC3C(=O)N(c4ccc(OC)cc4)C(=O)C3c3[nH]c4ccccc4c32)cc1 | CI | 0 |
COc1ccc(N2C(=O)C3CC(c4ccc(C)cc4)c4c([nH]c5ccccc45)C3C2=O)cc1 | CI | 0 |
COc1ccc(N2C(=O)C3CC(c4ccc(Br)cc4)c4c([nH]c5ccccc45)C3C2=O)cc1 | CI | 0 |
CCn1c2c(c3ccccc31)C(c1ccccc1)CC1C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
COc1ccc(-c2onc(-c3ccc([N+](=O)[O-])cc3)c2C2=NCCN2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(-c2noc(-c3ccccc3)c2C2=NCCN2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(-c2noc(-c3ccc(Cl)cc3)c2C2=NCCN2)cc1 | CI | 0 |
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