smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc(C2C=[N+]([O-])OC(OC3CCCC3)C2OC(C)=O)cc1OC | CI | 0 |
S=c1[nH]nc(COc2ccc(Cl)cc2)n1-c1ccccc1 | CI | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4c5ccccc5CC4C3C2=O)cc1 | CI | 0 |
O=c1[nH]c(=O)n(COCCOCc2ccccc2)cc1Nc1ccccc1 | CI | 0 |
Cc1ccc(C)c(COCCOCn2c(=O)[nH]c(=O)c3cc(Br)ccc32)c1 | CI | 0 |
Cc1ccc(C)c(COCCOCn2cc(N3CCOCC3)c(=O)[nH]c2=O)c1 | CI | 0 |
Nc1nc(N)nc(-c2cnccn2)n1 | CI | 0 |
Nc1nc(N)nc(-c2cnc3ccccc3c2)n1 | CI | 0 |
CC1CCCOc2ccc(cc2)C=Nc2ccc(cc2)CCc2ccc(cc2)N=Cc2ccc(cc2)OCCC1 | CI | 0 |
O=[N+]([O-])c1cc2ccc1OCc1cccc(n1)COc1ccc(cc1[N+](=O)[O-])C=NCCCCCCCCN=C2 | CI | 0 |
CC1CCOc2ccc(cc2)C=Nc2ccc(cc2)CCc2ccc(cc2)N=Cc2ccc(cc2)OCC1 | CI | 0 |
CCOC(=O)C=C1SC12C(C)(C)CCCC2(C)C | CI | 0 |
CCCCCCCCCCCCCCCCCCNc1nc(=O)n(C2CC(O)C(COP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)O2)cc1F | CM | 1 |
CCCCCCCCCCCCCCCCCCNc1nc(=O)n(C2CC(OC(C)=O)C(COP(=O)(O)OCC3CCC(n4ccc(NC(=O)CCCCCCCCCCCCCCC)nc4=O)O3)O2)cc1F | CM | 1 |
Nn1c(SCC(=O)NCc2ccccc2)nc2ccccc2c1=O | CM | 1 |
O=C1C(Cc2ccccc2)CC2COC(c3ccccc3)N12 | CI | 0 |
O=C(c1ccccc1)C1CC2COC(c3ccccc3)N2C1=O | CI | 0 |
CCOC(=O)C1CC(C(=O)c2ccccc2)N2N=C(c3ccc(Br)cc3)C=CC12 | CI | 0 |
CCOC(=O)c1cc(=O)oc2c1N(C)c1ncccc1N2 | CI | 0 |
CN(CCN)C(CSSCC(c1ccccc1O)N(C)CCN)c1ccccc1O | CI | 0 |
COC(=O)C1=C(C(=O)OC)C(N(C)C)C(C(=O)OC)=C(C(=O)OC)S1 | CI | 0 |
CC(C)(C)c1ccc(-c2nnc(-c3cc(C#N)cc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1 | CI | 0 |
COc1ccc(N2C(=O)C3CC4=CC(=O)CC4C32)cc1 | CI | 0 |
CCOC(=O)C1(C(C)=O)CC(C)=C(C)CS1=O | CI | 0 |
CCCN(CCc1ccc(-c2ccccc2)cc1)CCc1ccc2nn[nH]c2c1 | CI | 0 |
CCCN(CCCc1ccccc1)CCc1ccc2[nH]c(=S)[nH]c2c1 | CI | 0 |
C=CCc1cccc(C(=O)C=C(O)C=Cc2ccccc2Cl)c1O | CI | 0 |
CCCCCCCCCc1nn2c(Cc3ccccc3)nnc2s1 | CI | 0 |
Cc1ccc(Cc2cc(N3CCN(c4cccc(Cl)c4)CC3)nnc2C)cc1 | CI | 0 |
CCC1(O)CC(CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(OCc2ccccc2)C1O | CI | 0 |
CCC1=CC(OCc2ccccc2)C(CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C1 | CI | 0 |
COC(=O)C(Cc1ccccc1I)C1=CCC2(CC1)OCCO2 | CI | 0 |
CC1(C)OC(CP(c2ccccc2)c2ccccc2)C(CP(c2ccccc2)c2ccccc2)O1 | CI | 0 |
CC1(C)OC(CP(c2cccc3ccccc23)c2cccc3ccccc23)C(CP(c2cccc3ccccc23)c2cccc3ccccc23)O1 | CI | 0 |
CC1(C)OC(CP(c2ccc3ccccc3c2)c2ccc3ccccc3c2)C(CP(c2ccc3ccccc3c2)c2ccc3ccccc3c2)O1 | CI | 0 |
CC(C)[Si](OC1=CCCCCC12C(=O)N(C)c1ccccc12)(C(C)C)C(C)C | CI | 0 |
CCOC(=O)N1CCC2(CC1)CC(C)(C(C)=O)C(C)O2 | CI | 0 |
CCOC(=O)N1CCC2(CC1)CC(Sc1ccccc1)(C(C)=O)C(C)O2 | CI | 0 |
C=CC1(C)OC2(CCN(C(=O)OCC)CC2)OC1C | CI | 0 |
CCCCC(C)C=C1CN2CCCC2C(C)(O)C1O | CI | 0 |
COc1ccc(COC2C(C[N+]([O-])=NNc3ccc([N+](=O)[O-])cc3)OC3OC(C)(C)OC32)cc1 | CI | 0 |
Cc1cn(C2CC3C(COC(CCc4ccccc4)N3O)O2)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(C2OC3CN(O)C(C)C3(O)C2O)c(=O)[nH]c1=O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(CC=[N+]([O-])CC2OC(n3ccc(=O)[nH]c3=O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
Cc1cn(C2CC(N3C(=O)c4ccccc4C3=O)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(N(O)C(=O)Nc3ccccc3)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
CCc1c(Cc2ccccc2)n(COCC[Se]c2ccccc2)c(=O)[nH]c1=O | CA | 1 |
CC(C)(C)[Si](C)(C)OC1C(=O)C(CO)OC1n1ccc(=O)[nH]c1=O | CI | 0 |
C=CCCCCCCC#CCCCCCCCCCCC1C(=O)OC(C)C1O.CCCCCCCCC#CCCCCCCCCCCC1C(=O)OC(C)C1O | CI | 0 |
CCc1nn(S(=O)(=O)c2ccc(C)cc2)c2c1CS(=O)(=O)CC2 | CI | 0 |
Cc1ccc2c(c1)C(=O)N1CCCC1C=N2 | CI | 0 |
COc1cc2c(cc1OCCCCCN1C(=O)c3cccc4cccc(c34)C1=O)N=CC1CCCN1C2=O | CI | 0 |
COc1cc2c(cc1OCCCCN1C(=O)c3cccc4cccc(c34)C1=O)N=CC1CCCN1C2=O | CI | 0 |
COc1cc2c(cc1OCCCN1C(=O)c3cccc4cccc(c34)C1=O)N=CC1CCCN1C2=O | CM | 1 |
COc1cc2c(cc1OCCN1C(=O)c3cccc4cccc(c34)C1=O)N=CC1CCCN1C2=O | CI | 0 |
CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)n(C)c2c1ccc1sccc12 | CI | 0 |
COc1ccc(-c2c(C(=O)Nc3ccccc3)c(-c3ccccc3)n(C3OC(CO)C(O)C(O)C3O)c(=S)c2C#N)cc1 | CI | 0 |
CC(=O)Oc1ccc(CCC(=O)OC(C(=O)O)C(OC(=O)CCc2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O | CM | 1 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1Cc1ccccc1 | CI | 0 |
COc1cc(C=C2C(=O)N(Cc3ccccc3)C(c3ccccc3)S2(=O)=O)cc(OC)c1OC | CI | 0 |
COc1cc(C=C2SC(c3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OC | CI | 0 |
CC(C)CC(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccccc1 | CM | 1 |
CCOC(=O)COc1ccc(CC(NC(=O)OC2CCOC2)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1 | CA | 1 |
C=CCOc1ccc(Sc2c(O)cc(-c3ccccc3)oc2=O)c(C(C)(C)C)c1 | CI | 0 |
CCC1NC(=O)C(C(O)C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(CCCCNC(=O)COc2ccc(Sc3c(O)cc(-c4ccccc4)oc3=O)c(C(C)(C)C)c2)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(CO)N(C)C1=O | CI | 0 |
CCC1NC(=O)C(C(O)C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(CCCCNC(=O)COc2ccc(CC(NC(=O)OC3CCOC3)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)cc2)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(CO)N(C)C1=O | CA | 1 |
CCC1NC(=O)C(C(O)C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C2CCCN2CC(O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)OCc2ccccc2)C(C)CC)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(CO)N(C)C1=O | CA | 1 |
CCC1NC(=O)C(C(O)C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(CCCCNC(=O)OCc2ccccc2Cl)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(CO)N(C)C1=O | CM | 1 |
Cc1nc(C(=Nn2cnnc2)Nc2ccc(Br)cc2)no1 | CI | 0 |
NC(c1ccccc1)(C(F)(F)F)P1(=O)OC(=O)c2ccccc2O1 | CI | 0 |
COc1ccc2c(c1)C(=O)CC1c3cnccc3C(=O)N21 | CI | 0 |
C=C1CN(Cc2ccccc2)C2CCCCCC(C#N)C12 | CI | 0 |
CCOP(=O)(OCC)C12CC(C)C=CC1COC2=O | CI | 0 |
Cc1ncc(COP(=O)(O)O)c(C=C2SC(=S)NC2=O)c1O.[NaH] | CI | 0 |
COC(=O)C1N2C(=S)N(c3ccccc3)C(=O)C2SC1(C)C | CI | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OC(C)(C)OC1C1SCCCS1 | CI | 0 |
CC1(C)OC(C(O)CO)C(O)C(C2SCCCS2)O1 | CI | 0 |
COc1cccc2c1CCc1cc3c(N)nc(N)nc3nc1-2 | CI | 0 |
NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc3cccnc23)s1 | CI | 0 |
NS(=O)(=O)c1nnc(NSc2ccc([N+](=O)[O-])cc2)s1 | CI | 0 |
NS(=O)(=O)c1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 | CI | 0 |
NS(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 | CI | 0 |
O=c1[nH]nc(Cn2c3ccc(Br)cc3c3nc4ccccc4nc32)n1C1CCCCC1 | CI | 0 |
O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)NNC(=O)NC1CCCCC1 | CI | 0 |
S=c1[nH]nc(Cn2c3ccc(Br)cc3c3nc4ccccc4nc32)n1C1CCCCC1 | CI | 0 |
O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)NNC(=S)NC1CCCCC1 | CI | 0 |
S=c1[nH]nc(Cn2c3ccc(Br)cc3c3nc4ccccc4nc32)o1 | CI | 0 |
O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)NN=Cc1ccccc1 | CI | 0 |
O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)NC1CCCCC1 | CI | 0 |
O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)NCc1ccccc1 | CI | 0 |
O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)N1CCOCC1 | CI | 0 |
O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)Nc1ccccc1 | CI | 0 |
O=C(c1ccco1)n1c2ccc(Br)cc2c2nc3ccccc3nc21 | CI | 0 |
S=C(Nc1ccc(Br)cn1)NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
C1C2CC3CC1CC(Nc1nc(NC45CC6CC(CC(C6)C4)C5)nc(NC45CC6CC(CC(C6)C4)C5)n1)(C2)C3 | CI | 0 |
Clc1nc(NC23CC4CC(CC(C4)C2)C3)nc(NC23CC4CC(CC(C4)C2)C3)n1 | CI | 0 |
Nc1nc(Cl)cc(NC23CC4CC(CC(C4)C2)C3)n1 | CI | 0 |
CCOC1=C(c2ccccc2)Oc2cccnc2-n2cccc21 | CI | 0 |
O=c1c(-c2c(O)cc(O)c3c2OC(c2ccc(O)cc2)C(O)C3)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | CI | 0 |
O=C1c2c(O)cc(O)cc2OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2c1ccc(O)cc1 | CM | 1 |
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