smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CCCCCCC(=O)COP(=O)(OCC(=O)CCCCCC)OCC1CCC(n2cc(C)c(=O)[nH]c2=O)O1 | 1 |
Cc1cn(C2C=CC(COP(=O)(OCC(=O)c3ccccc3)OCC(=O)c3ccccc3)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2C=CC(COP(=O)(OCC(=O)C(C)(C)C)OCC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O | 1 |
CCCCCCC(=O)COP(=O)(OCC(=O)CCCCCC)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1 | 1 |
COc1ccc2nc3n(c2c1)C(c1c(F)cccc1Cl)SC3 | 0 |
COc1ccc2c(c1)nc1n2C(c2c(F)cccc2Cl)SC1 | 0 |
COc1ccc2nc3n(c2c1)C(c1c(Cl)cccc1Cl)SC3 | 0 |
COc1ccc2c(c1)nc1n2C(c2c(Cl)cccc2Cl)SC1 | 0 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3F)O2)c(=O)n1 | 1 |
CCCCCCCCCCCCCCCCCCOC(CO)COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1F | 1 |
C#CCCCC(=C)CC1OC(=O)C(C)C1O | 0 |
CC1C(=O)OC1C(O)CO | 0 |
CC1C(=O)OC1C1COC(C)(C)O1 | 0 |
COC(=O)C12CSCC1CC(c1ccc(N(C)C)cc1)N2 | 0 |
Cc1c(C#N)c2nnn(-c3ccccc3)c(=O)n2c1-c1ccccc1 | 0 |
CCOC(=O)c1c2ccccc2n2c(=O)n(-c3ccc(OC)cc3)nnc12 | 1 |
CCOC(=O)c1c2ccccc2n2c(=O)n(-c3ccccc3)nnc12 | 0 |
CCOC(=O)c1c2ccccc2n2c(=O)n(C)nnc12 | 0 |
Cl.NCCCCCCn1c(-c2ccc(Br)cc2)csc1=Nc1ccccc1 | 0 |
CN(C)CCCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)csc1=Nc1ccccc1 | 0 |
COc1ccc(-c2csc(=Nc3ccccc3)n2CCCN(C)C)cc1 | 0 |
Br.C=CCn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1OC | 0 |
Br.COc1ccc(-c2csc(=Nc3ccccc3)n2CC(O)c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
Cc1ccc(-c2csc(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2CCO)cc1 | 0 |
C=CCn1c(-c2ccc(Cl)cc2Cl)csc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O.Cl | 0 |
CN(C)CCCn1c(-c2ccc(Br)cc2)csc1=Nc1ccccc1 | 0 |
Br.Cc1ccc(-c2csc(=Nc3ccccc3)n2NC(=O)c2ccncc2)cc1 | 0 |
CC1(C)C(=NO)C2(OS(=O)(=O)C(F)(F)F)CCC1C2 | 0 |
CC1(C)C(=O)C2(OS(=O)(=O)C(F)(F)F)CCC1C2 | 0 |
CC1(C)C2CCC(O)(C2)C1N.Cl | 0 |
CC1(C)C(=NO)C2(C#N)CCC1C2 | 0 |
CC1(C)C(=O)C2(C#N)CCC1C2 | 0 |
CC1(C)C2CCC(CN)(C2)C1O.Cl | 0 |
CC1(C)C2CCC(CN)(C2)C1N.Cl | 0 |
CC1(C)C(=O)C2(N)CCC1C2.Cl | 0 |
CC1(C)C2CCC(N)(C2)C1O.Cl | 0 |
CC1(C)C2CCC(N)(C2)C1N.Cl | 0 |
CCNC12CCC(C1)C(C)(C)C2=O.Cl | 0 |
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(C=NO)O2)c(=O)[nH]c1=O | 0 |
CC(C)(C)OC(=O)N(CC1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12)OC(=O)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OC1C(CC#N)C(CO)OC1n1ccc(=O)[nH]c1=O | 0 |
CC(=O)ON1C(c2ccc([N+](=O)[O-])cc2)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC21 | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)CC1=NO | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=S)Oc2ccccc2)C1O[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OC1C(C=NO)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OC1C(C=NO)OC(n2cnc3c(N)ncnc32)C1O[Si](C)(C)C(C)(C)C | 0 |
Cc1cn(COCCSc2ccccc2)c(=O)[nH]c1=O | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(CCN(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 | 0 |
Cc1cn(C2CC(O)C(CNC(=O)NO)O2)c(=O)[nH]c1=O | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1(O)CC=NO | 0 |
CC(C)(C)[Si](C)(C)OC1C(n2ccc(=O)[nH]c2=O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1(CC#N)Sc1ccccc1 | 0 |
C=CCC1(O)C(CO[Si](C)(C)C(C)(C)C)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | 0 |
[CH2-][N+](=O)CCC1(O)C(CO[Si](C)(C)C(C)(C)C)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(O)nc(NC(=O)c4ccccc4)nc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(O)nc(NCc4ccccc4)nc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(O)nc(NCc4cccc5ccccc45)nc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 0 |
Cc1cn(COCCCSc2ccccc2)c(=O)[nH]c1=O | 1 |
CCc1c(Cc2ccccc2)n(COCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | 0 |
Cc1cn(COCCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | 1 |
CCc1c(Cc2cc(C)cc(C)c2)n(COCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | 1 |
CCc1c(Cc2ccccc2)n(COCCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | 0 |
C=CCC1(O)CC(n2ccc(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)CC1(O)CC=NO | 0 |
Cc1cn(COCCOS(C)(=O)=O)c(=O)[nH]c1=O | 0 |
CC(=O)OCCCOCn1cc(C)c(=O)[nH]c1=O | 0 |
Cc1cn(COCCCO)c(=O)[nH]c1=O | 0 |
C=CCSCCOCn1cc(C)c(=O)[nH]c1=O | 0 |
Cc1cn(COCCS(=O)c2ccccc2)c(=O)[nH]c1=O | 0 |
COC(=O)c1c(-c2ccccc2)c2sc3ccccc3n2c1N | 0 |
CCOC(=O)CCSS(=O)(=O)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)C(Cl)C2N=C(Cl)NN=C2c2ccccc2)cc1 | 0 |
CC(C)Sc1nncc(C(=N)NO)n1 | 0 |
CC(C)Sc1nc(C#N)cc2c1CCCC2 | 0 |
N#CC1=C2SCCN2C(=O)C(C#N)C12CCCCC2 | 0 |
N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2 | 0 |
Cc1nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c(-c2ccccc2Cl)c1C(=O)Nc1ccccc1 | 0 |
c1ccc2c(-c3csc(-c4c[nH]c5ccccc45)n3)c[nH]c2c1 | 0 |
Brc1ccc2c(-c3csc(-c4c[nH]c5cc(Br)ccc45)n3)c[nH]c2c1 | 0 |
Brc1ccc2c(-c3nc(-c4c[nH]c5ccccc45)cs3)c[nH]c2c1 | 0 |
Brc1ccc2c(-c3csc(-c4c[nH]c5ccccc45)n3)c[nH]c2c1 | 0 |
CCC1(CC=C(C)C)Oc2cccnc2-n2cccc2C1=O | 0 |
CC=CCC1(CC)Oc2cccnc2-n2cccc2C1=O | 0 |
O=C1c2cccn2-c2ccccc2OC1c1ccc(NC(=S)Nc2ccc(Cl)cn2)cc1 | 0 |
CCCc1cc(O)nc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O | 1 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccncc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C(C)CC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccc[nH]2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CC=CCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | 0 |
C=C(C)CN1CCCN(S(=O)(=O)c2ccc(C)cc2)CC(=C)CN(S(=O)(=O)c2ccc(C)cc2)CCC1.Cl | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2cccn2C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2cccs2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccsc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC(C)CC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CCCC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CCC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CCC(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC(C)(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | 0 |
Subsets and Splits