smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cc2c3c(c1)nnn3C(=O)CS2 | CI | 0 |
COc1cc2c3c(c1)nnn3C(=O)C(C)S2 | CI | 0 |
CCCCC1Sc2cc(OC)cc3nnn(c23)C1=O | CI | 0 |
O=C1c2ccccc2CC12Cc1cc3c(cc1C2=O)CCC3 | CI | 0 |
Cc1cc2c(cc1C)C(=O)C1(C2)Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
Cc1ccc2c(c1C)C(=O)C1(Cc3cc4c(cc3C1=O)CCC4)C2 | CI | 0 |
O=C(O)CCCc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)CCCC3 | CI | 0 |
COC(=O)CCCc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)CCCC3 | CI | 0 |
COC(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(c(C(=O)OC)c2C1)CCCC3 | CI | 0 |
O=C1CCc2cc3c(cc21)CC1(Cc2ccccc2C1)C3 | CI | 0 |
CC(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)C(=O)CC3 | CI | 0 |
CCc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)C(=O)CC3 | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 | CI | 0 |
CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 | CI | 0 |
COC(=O)c1ccccc1C=C1Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
O=C(O)c1ccccc1C=C1Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
COC(=O)c1ccccc1C=C1Cc2c(C)c3c(c(C)c2C1=O)CCC3 | CI | 0 |
COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2ccccc2C1O | CI | 0 |
COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2ccccc2C1 | CI | 0 |
O=C(O)C1(Cc2ccc3c(c2)CCC3)Cc2ccccc2C1 | CI | 0 |
O=C1c2c(ccc3c2CCC3)CC12Cc1cc3c(cc1C2)CCC3 | CI | 0 |
CC(=O)c1c2c(cc3c1CC1(C3)Cc3ccc4c(c3C1=O)CCC4)CCC2 | CI | 0 |
COC(=O)c1c2c(cc3c1CC1(C3)Cc3ccc4c(c3C1=O)CCC4)CCC2 | CI | 0 |
O=C1c2c(ccc3c2CCC3)CC12Cc1ccccc1C2 | CI | 0 |
CC(=O)c1cccc2c1CC1(C2)Cc2ccc3c(c2C1=O)CCC3 | CI | 0 |
CC(=O)c1ccc2c(c1)CC1(C2)Cc2ccc3c(c2C1=O)CCC3 | CI | 0 |
CC1(C)N=c2c(ncn2-c2ccccc2)=C(C(N)=O)N1 | CI | 0 |
COc1ccccc1-n1cnc2c1=NC(C)(C)NC=2C(N)=O | CI | 0 |
COc1ccc(-n2cnc3c2=NC(C)(C)NC=3C(N)=O)c(OC)c1 | CI | 0 |
Br.CN1C(C)(C)C(Br)C(=O)C(Br)C1(C)C | CI | 0 |
Br.CN1C(C)(C)CC(=O)C(Br)C1(C)C | CI | 0 |
CCCCCCCCCN1CCC(=O)C(C(=O)OC)C1 | CI | 0 |
O=C(OCCN=c1c2ccccc2ccc2ccccc12)c1ccccc1 | CI | 0 |
O=C(OCCN=c1c2ccccc2ccc2ccccc12)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(OCCN=c1c2ccccc2ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | CI | 0 |
CCCCNC(=O)OCCN=c1c2ccccc2ccc2ccccc12 | CI | 0 |
CC(C)NC(=O)OCCN=c1c2ccccc2ccc2ccccc12 | CI | 0 |
CCOC(=O)CON=c1c2ccccc2ccc2ccccc12 | CI | 0 |
CC(C)NC(=O)OCCN=C1c2ccccc2CCc2ccccc21 | CI | 0 |
CCCCNC(=O)OCCN=C1c2ccccc2C(Br)C(Br)c2ccccc21 | CI | 0 |
CC(C)NC(=O)OCCN=C1c2ccccc2C(Br)C(Br)c2ccccc21 | CI | 0 |
O=C1CSC2=NC3=C(CSCC3=Cc3ccccc3)C(c3ccccc3)N12 | CI | 0 |
CC(C)c1ccc(C=C2CSCC3=C2N=C2SCC(=O)N2C3c2ccc(C(C)C)cc2)cc1 | CI | 0 |
O=C1CSC2=NC3=C(CSCC3=Cc3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N12 | CI | 0 |
CC1(C)[N+]([O-])=[N+]([O-])C1(C)Br | CI | 0 |
CC1(C)[N+]([O-])=[N+]([O-])C1(C)O | CI | 0 |
CC1(C)[N+]([O-])=[N+]([O-])C1(C)C | CI | 0 |
COc1cc2c3c(c1)nc(C)n3C(=O)C(C)S2 | CI | 0 |
COc1cc2c3c(c1)ncn3C(=O)CS2 | CI | 0 |
COc1cc2c3c(c1)nc(C)n3C(=O)CS2 | CI | 0 |
COc1cc2c(c([N+](=O)[O-])c1)NC(=O)C(c1ccccc1)S2 | CI | 0 |
COc1cc(NC=O)c2c(c1)SC(c1ccccc1)C(=O)N2 | CI | 0 |
COc1cc(N)c2c(c1)SC(c1ccccc1)C(=O)N2 | CI | 0 |
Cl.O=C1C(=Cc2ccccc2)CCCC1CN1CCCCC1 | CI | 0 |
Cc1ccc(C=C2CCCC(CN3CCCCC3)C2=O)cc1.Cl | CI | 0 |
Cl.O=C1C(=Cc2ccc(O)cc2)CCCC1CN1CCCCC1 | CI | 0 |
Cl.OC1CN2CCCC(O)C2C(O)C1O | CI | 0 |
OC1CN2CCCCC2C(O)C1O | CI | 0 |
O=C(NCC1CCCN2CCCCC12)C(Cl)(Cl)Cl | CI | 0 |
CNC(=S)NNC1=NCCCN1.I | CI | 0 |
I.O=C(CCCl)NNC1=NCCCN1 | CI | 0 |
CCOC(=O)CC(=O)C(=O)NNC1=NCCCN1.I | CI | 0 |
CNC(=S)NNC1=NCCCCN1.I | CI | 0 |
CN(NC(=O)CCCl)C1=NCCCCN1.I | CI | 0 |
I.O=C(CCCl)NNC1=NCCCCN1 | CI | 0 |
CC(CCc1nc2ccccc2o1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | CI | 0 |
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCc3nc4ccccc4o3)CCC12 | CI | 0 |
CC(CCc1nc2ccccc2o1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | CI | 0 |
COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
COC(=O)C(Cc1ccccc1OC)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
COC(=O)C(Cc1cccc(O)c1)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
Cl.N=c1c2ccccc2nc2oc3ccccc3n12 | CI | 0 |
Cl.N=c1c2ccccc2nc2oc3ccc(Cl)cc3n12 | CI | 0 |
Cl.N=c1c2ccccc2nc2oc3cc([N+](=O)[O-])ccc3n12 | CI | 0 |
CC(=NNC(=S)N1CCCCC1)c1ccccc1O | CI | 0 |
COc1ccc(O)c(C=NNC(=S)N2CCCCC2)c1 | CI | 0 |
O=[N+]([O-])c1ccc(O)c(C=NNC(=S)N2CCCCC2)c1 | CI | 0 |
C=C1CC(Cn2ccc(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O | CI | 0 |
C=C1CC(Cn2cc(C)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O | CI | 0 |
C=C1CC(Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O | CI | 0 |
O=CCC12CC(=O)OC(C=CC13OCCO3)C2 | CI | 0 |
C=CCC12CC(=O)OC(C=CC13OCCO3)C2 | CI | 0 |
C=CCC12CC(C=CC13OCCO3)OC(=O)C2C | CI | 0 |
CC(=O)NC(C(=O)N1CCCC1C(=O)OCc1ccccc1)C(C)C | CI | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)OCc1ccccc1 | CI | 0 |
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)OCc1ccccc1 | CI | 0 |
S=C(NN=Cc1ccccn1)N1CCCCC1 | CI | 0 |
Cc1cccc(C=NNC(=S)N2CCCCC2)n1 | CI | 0 |
CC(=NNC(=S)N1CCCCC1)c1cccc(C)n1 | CI | 0 |
COc1ccc(C2C(C#N)=C(S)N(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(C)=C2C(C)=O)cc1 | CI | 0 |
CC(=O)OCC1OC(N2C(C)=C(C(C)=O)C(c3ccc(Cl)cc3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(C2C(C#N)=C(S)N(C3OC(CO)C(O)C(O)C3O)C(C)=C2C(C)=O)cc1 | CI | 0 |
CC(=O)OCC1OC(N2C(c3ccccc3)=CC(c3ccco3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CM | 1 |
N#CC1=C(S)N(C2OC(CO)C(O)C(O)C2O)C(c2ccccc2)=CC1c1ccco1 | CI | 0 |
CC(=O)OCC1OC(N2C(S)=C(C#N)C(c3ccco3)C(C(C)=O)=C2c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CM | 1 |
COc1ccc(-c2c3c(n(C4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(=S)c2C#N)CCC3)cc1 | CI | 0 |
COc1ccc(-c2c3c(n(C4OC(CO)C(O)C(O)C4O)c(=S)c2C#N)CCC3)cc1 | CI | 0 |
N#Cc1c(-c2ccc(Cl)cc2)c2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCC2 | CI | 0 |
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1I | CI | 0 |
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