smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)C=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 0 |
COC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCNC(=O)c1cc(CNC2=NCCN2)cc(CNC2=NCCN2)c1.Cl | 0 |
Cc1c2ccc(Cl)cc2nc2ccc(OCCCCCCNC(=O)CCCNC(=N)N)cc12.Cl | 0 |
Cc1c2ccc(Cl)cc2nc2ccc(OCCCCCCNC(=O)C(N)CCCNC(=N)N)cc12.Cl | 0 |
Cc1c2ccc(Cl)cc2nc2ccc(OCCNC(=O)C(N)CCCNC(=N)N)cc12.Cl | 0 |
Cc1c2ccc(Cl)cc2nc2ccc(OCCNC(=O)C(CCCNC(=N)N)NC(=O)OC(C)(C)C)cc12.Cl | 0 |
O=C(CCCNc1nc(-c2ccccc2)cs1)c1cccs1 | 0 |
O=C(O)C(F)(F)F.c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1 | 0 |
c1cc2cc(c1)CN1CCNCCN(CCNCC1)Cc1cccc(c1)CN1CCNCCN(CCNCC1)C2 | 0 |
COP1(=O)OCc2cnccc2O1 | 0 |
COC(=O)C=Cc1cnc2c(c1)oc(=O)n2C | 0 |
COC(=O)C=Cc1cnc2c(c1)oc(=O)n2CCc1ccccn1 | 0 |
CSc1csc(-c2ccc(-c3ccc(-c4cc(SC)cs4)s3)s2)c1 | 0 |
CSc1scc2c1C(=NNC(N)=O)CCC2 | 0 |
COC(=O)CN1SC2(SC13C(C)(C)C(=O)C3(C)C)C(C)(C)C(=O)C2(C)C | 0 |
CC1(C)C(=O)C(C)(C)C12SSC1(S2)C(C)(C)C(=O)C1(C)C | 0 |
Nc1nc(O)c2c(n1)NC(=O)CC2c1ccccc1 | 0 |
CC1Cc2c(Br)nc(N)nc2NC1=O | 0 |
COC(=O)C12CCC(C(=O)OC)(Cc3c(c4ccccc4n3S(=O)(=O)c3ccccc3)C1)C2=O | 0 |
CC(C)[Si]1(C(C)C)OCC2OC3(CO)C(Oc4nc(=O)ccn43)C2O[Si](C(C)C)(C(C)C)O1 | 0 |
COc1ccc2c(=O)c3ccoc3[nH]c2c1 | 0 |
COc1ccc2c(=O)c3c([nH]c2c1)OCC3=O | 0 |
CCOC(=O)C1=C(Nc2cccc(OC)c2)OCC1=O | 0 |
OC(c1ccccc1)C(F)(F)c1nc2ccccc2o1 | 0 |
OC(c1ccc(-c2ccccc2)cc1)C(F)(F)c1nc2ccccc2o1 | 0 |
OC(c1cccnc1)C(F)(F)c1nc2ccccc2o1 | 0 |
OC(c1ccc(F)cc1)C(F)(F)c1nc2ccccc2o1 | 0 |
OC(c1ccco1)C(F)(F)c1nc2ccccc2o1 | 0 |
OC(c1ccc(C(F)(F)F)cc1)C(F)(F)c1nc2ccccc2o1 | 0 |
N#Cc1ccc(C(O)C(F)(F)c2nc3ccccc3o2)cc1 | 0 |
Cc1ccc2c(c1C)CC1(Cc3c(ccc4c3CCC4)C1=O)C2=O | 0 |
Cc1cc2c(cc1C)C(=O)C1(C2)Cc2cc3c(cc2C1=O)CCC3 | 0 |
Cc1ccc2c(c1C)C(=O)C1(Cc3cc4c(cc3C1=O)CCC4)C2 | 0 |
Cc1ccc2c(c1C)C(=O)C1(C2)Cc2ccc3c(c2C1=O)CCC3 | 0 |
Cc1cc(C)c2c(c1)CC1(Cc3c(ccc(C)c3C)C1=O)C2=O | 0 |
Cc1ccc2c(c1C)CC1(Cc3c(C)ccc(C)c3C1=O)C2=O | 0 |
Cc1cc(C)c2c(c1)CC1(Cc3ccc(C)c(C)c3C1=O)C2=O | 0 |
Cc1ccc2c(c1C)CC1(Cc3ccc(C)c(C)c3C1=O)C2=O | 0 |
Cc1cc(C)c2c(c1)CC1(Cc3cc(C)c(C)cc3C1=O)C2=O | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1ccc3ccccc3c1C2=O | 0 |
COC(=O)c1ccccc1C=C1Cc2ccc3ccccc3c2C1C | 0 |
O=C1OC(C2Cc3ccc4ccccc4c3C2=O)c2ccccc21 | 0 |
O=C1c2ccccc2CC12Cc1ccc3ccccc3c1C2=O | 0 |
Cc1cc(C)c2c(c1)CC1(Cc3c(C)cc(C)cc3C1=O)C2=O | 0 |
Cc1cc(C)c2c(c1)C(=O)C1(C2)Cc2c(ccc(C)c2C)C1=O | 0 |
Cc1cc(C)c2c(c1)CC1(Cc3c(C)ccc(C)c3C1=O)C2=O | 0 |
COC(=O)C=Cc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1=O)CCC3 | 0 |
Cc1cc2c(cc1C)C(=O)C1(C2)Cc2c(ccc(C)c2C)C1=O | 0 |
Cc1cc2c(cc1C)C(=O)C1(C2)Cc2c(C)ccc(C)c2C1=O | 0 |
O=C1c2c(O)ccnc2-c2nccc3c2c1nc1ccccc13 | 0 |
COC(=O)C(C)NC(=O)C(NS(=O)(=O)c1nc2ccccc2s1)c1ccccc1 | 0 |
N#Cc1c(N)c(C(=O)Nc2ccccc2)n2c1CCC2 | 0 |
Cc1ccc(NC(=O)c2c(N)c(C#N)c3n2CCC3)cc1 | 0 |
COc1ccc(NC(=O)c2c(N)c(C#N)c3n2CCC3)cc1 | 0 |
N#Cc1c(N)c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)n2c1CCC2 | 0 |
N#Cc1c(N)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2 | 0 |
N#Cc1c(N)c(C(=O)Nc2ccccc2)n2c1CCCC2 | 0 |
CC(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCC2 | 0 |
CC(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccc(C)cc1)CCC2 | 0 |
COc1ccc(NC(=O)c2c(NC(C)=O)c(C#N)c3n2CCC3)cc1 | 0 |
CC(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccc(S(N)(=O)=O)cc1)CCC2 | 0 |
CC(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2 | 0 |
CC(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCCC2 | 0 |
N#Cc1c(NC(=O)CN2CCOCC2)c(C(=O)Nc2ccccc2)n2c1CCC2 | 0 |
Cc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)c(C#N)c3n2CCC3)cc1 | 0 |
COc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)c(C#N)c3n2CCC3)cc1 | 0 |
N#Cc1c(NC(=O)CN2CCOCC2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2 | 0 |
N#Cc1c(NC(=O)CN2CCOCC2)c(C(=O)Nc2ccccc2)n2c1CCCC2 | 0 |
CC=CC=Nc1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCC2 | 0 |
CC=CC=Nc1c(C#N)c2n(c1C(=O)Nc1ccc(C)cc1)CCC2 | 0 |
CC=CC=Nc1c(C#N)c2n(c1C(=O)Nc1ccc(OC)cc1)CCC2 | 0 |
CC=CC=Nc1c(C#N)c2n(c1C(=O)Nc1ccc(S(N)(=O)=O)cc1)CCC2 | 0 |
CC=CC=Nc1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2 | 0 |
CC=CC=Nc1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCCC2 | 0 |
N#Cc1c(N=C2CCCCC2)c(C(=O)Nc2ccccc2)n2c1CCC2 | 0 |
N#Cc1c(N=C2CCCCC2)c(C(=O)Nc2ccccc2)n2c1CCCC2 | 0 |
N#Cc1c(N=Cc2ccccc2)c(C(=O)Nc2ccccc2)n2c1CCC2 | 0 |
N#Cc1c(N=CC=Cc2ccccc2)c(C(=O)Nc2ccccc2)n2c1CCC2 | 0 |
CC(=O)Nc1c(C#N)c2n(c1C(=O)O)CCC2 | 0 |
Cc1nc2c(C#N)c3n(c2c(=O)o1)CCCC3 | 0 |
Cn1c(=N)c(C#N)c2n(c1=S)CCCCCCC2 | 0 |
N#Cc1c2n(c(=S)n(-c3ccccc3)c1=N)CCCCCCC2 | 0 |
CN1C(=S)N2CCCCCCCC2C(C#N)=C1N | 0 |
N#CC1=C(N)N(c2ccccc2)C(=S)N2CCCCCCCC12 | 0 |
Cn1c(=O)c(C#N)c2n(c1=S)CCCCCCC2 | 0 |
N#Cc1c2n(c(=S)n(-c3ccccc3)c1=O)CCCCCCC2 | 0 |
Cc1nc(O)c2c(n1)N(C)C(=S)N1CCCCCCCC21 | 0 |
CN1C(=S)N2CCCCCCCC2c2c(O)nc(CCl)nc21 | 0 |
CC(Cl)c1nc(O)c2c(n1)N(C)C(=S)N1CCCCCCCC21 | 0 |
CCOC(=O)CN1CCNCCN(CC(=O)OCC)CCNCC1 | 0 |
CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCNCC1 | 0 |
NCCCN1CCN(CC(=O)O)CCN(CCCN)CCN(CC(=O)O)CC1 | 0 |
O=C(OCc1ccccc1)N1CCNCCN(C(=O)OCc2ccccc2)CCNCC1 | 0 |
CCOP(=O)(O)CN1CCNCCN(CP(=O)(O)OCC)CCNCC1.[NaH] | 0 |
O=C(O)CN1CCN2CCOCCN(CC1)CCN(CC(=O)O)CC2 | 0 |
O=C(O)CN1CCN2CCCCCN(CC1)CCN(CC(=O)O)CC2 | 0 |
O=C(O)CN1CCN2CCOCCOCCN(CC1)CCN(CC(=O)O)CC2 | 0 |
O=C(O)CN1CCN2CCCCCCCCN(CC1)CCN(CC(=O)O)CC2 | 0 |
O=C(CN1CCNCCN(CC(=O)N2CCCCC2)CCNCC1)N1CCCCC1 | 0 |
O=C(CN1CCN(C(=O)OCc2ccccc2)CCN(CC(=O)N2CCCCC2)CCN(C(=O)OCc2ccccc2)CC1)N1CCCCC1 | 0 |
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