smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1cc2c(c(O)c1OC)C(=O)C1CCC(=O)N1C2c1cccc2ccccc12 | 0 |
COc1cc(C2c3cccc4cccc(c34)C3CCC(=O)N32)cc(OC)c1O | 0 |
COc1cc(C2c3c(ccc4ccccc34)C(=O)C3CCC(=O)N32)cc(OC)c1O | 0 |
COc1cc(C2c3cc4c(cc3C(=O)C3CCC(=O)N32)OCO4)cc(OC)c1O | 0 |
COc1cc(C2c3cccc4cccc(c34)C3CCC(=O)N32)cc(O)c1O | 1 |
COc1cc2c(c(O)c1O)C(=O)C1CCC(=O)N1C2c1cccc2ccccc12 | 0 |
C[Si](C)(C)OC1c2[nH]c3ccccc3c2CN2C(=O)CCC12 | 0 |
COc1cc(C2c3cc(OC)c(OC)c(O)c3C(=O)C3CCC(=O)N32)cc(OC)c1OC | 0 |
COc1cc2c(c(O)c1OC)C(O)C1CCC(=O)N1C2c1cccc2ccccc12 | 0 |
COc1cc2c(c(O)c1OC)CC1CCC(=O)N1C2c1cccc2ccccc12 | 0 |
CC(=O)O.Nc1nc(N)c(C2=CCNCC2)c(O)n1 | 0 |
CC(=O)O.CN1CC=C(c2c(N)nc(N)nc2O)CC1 | 0 |
CC(=O)O.Nc1nc(N)c(C2=CCN(Cc3ccccc3)CC2)c(O)n1 | 0 |
CCOC(=O)c1cc(Sc2ccc(N)c(C(=O)OCC)c2)ccc1N | 0 |
Sc1nc(S)c2cc(Sc3ccc4nc(S)nc(S)c4c3)ccc2n1 | 0 |
Nc1nc(O)c2cc(Sc3ccc4nc(N)nc(O)c4c3)ccc2n1 | 0 |
COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCN)c4c(C)c3c2c1.Cl | 0 |
COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNC(=O)NCCCN(C)CCCNc5nccc6c(C)c7[nH]c8ccc(OC)cc8c7c(C)c56)c4c(C)c3c2c1.O=C(O)C(F)(F)F | 0 |
COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNc5ccc6nnn7c8ccccc8c(=O)c5c67)c4c(C)c3c2c1.CS(=O)(=O)O | 0 |
COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNc5ccc([N+](=O)[O-])c6[nH]c7ccccc7c(=O)c56)c4c(C)c3c2c1.CS(=O)(=O)O | 0 |
COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNc5ccc6ncn7c8ccccc8c(=O)c5c67)c4c(C)c3c2c1.CS(=O)(=O)O | 0 |
COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)CCCNc3ccc4ncn5c6ccccc6c(=O)c3c45)c2c1.Cl | 0 |
Cl.NCCCN1CCN(CCCNc2ccc3ncn4c5ccccc5c(=O)c2c34)CC1 | 0 |
CN(CCCNc1ccc2ncn3c4ccccc4c(=O)c1c23)CCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.CS(=O)(=O)O | 0 |
CS(=O)(=O)O.O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCN1CCN(CCCNc2ccc3ncn4c5ccccc5c(=O)c2c34)CC1 | 0 |
CS(=O)(=O)O.O=c1c2ccccc2n2nnc3ccc(NCCCNCCNCCCNc4ccc5nnn6c7ccccc7c(=O)c4c56)c1c32 | 0 |
Cl.NCCCN1CCN(CCCNc2ccc3nnn4c5ccccc5c(=O)c2c34)CC1 | 0 |
COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4ccc5nnn6c7ccccc7c(=O)c4c56)CC3)c2c1.CS(=O)(=O)O | 0 |
COC(=O)c1cc(C(=CC(=O)O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 0 |
CCOC(=O)c1cccc([N+](=O)[O-])c1N | 0 |
O=C(O)c1cccc(Nc2c(C(=O)O)cccc2[N+](=O)[O-])c1 | 0 |
CC(=O)Nc1sccc1S(=O)(=O)c1ccc(Cl)cc1 | 0 |
O=C(Nc1sccc1S(=O)(=O)c1ccccc1)c1cccnc1 | 0 |
COC(=O)CC(=O)Nc1sccc1S(=O)(=O)c1ccccc1 | 0 |
CC(=O)Nc1sc(Br)cc1S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CC(=O)Nc1sc([N+](=O)[O-])cc1S(=O)(=O)c1ccc(Cl)cc1 | 0 |
Cc1c(S(=O)(=O)c2ccccc2)c(N)n(Cc2ccccc2)c1C | 0 |
Cc1c(S(=O)(=O)c2ccccc2)c(N)n(CCN(C)C)c1C | 0 |
CC(=O)Nc1c(S(=O)(=O)c2ccccc2)c(C)c(C)n1Cc1ccccc1 | 0 |
CC(=O)Nc1c(S(=O)(=O)c2ccccc2)c(C)c(C)n1CCN(C)C | 0 |
Cc1sc(N)c(S(=O)(=O)c2ccccc2)c1C | 1 |
Cc1oc(N)c(S(=O)(=O)c2ccc(Cl)cc2)c1C | 0 |
CC(=O)Nc1oc(C)c(C)c1S(=O)(=O)c1ccc(Cl)cc1 | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc([N+](C)(C)Cc3ccc([N+](=O)[O-])n3C)c3ccccc43)[nH]c2c(OC)c1OC.O=S(=O)([O-])C(F)(F)F | 0 |
C=C(C)C(=O)CCC(C)C1C(OC2OC(CO)C(O)C(O)C2O)CC2(C)C3CC(O)C4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CCC45CC35CCC12C | 0 |
CCC1OC2C(CC=C(C)C)=C3OC(C)(O)C(C)(CC)C(=O)C3=C3OC(=O)C=C1C32 | 0 |
CCC1OC2C(CC=C(C)C)=C3OC(C)(O)C(C)(CC)C(O)C3=C3OC(=O)C=C1C32 | 0 |
CCC1OC2C(CC=C(C)C)=C3OC(C)(O)C(C)(CC)C(OC(C)=O)C3=C3OC(=O)C=C1C32 | 0 |
CCC1OC2C(CC=C(C)C)=C3OC(C)(O)C(C)(CC)C(OC(=O)c4ccccc4)C3=C3OC(=O)C=C1C32 | 0 |
O=C(O)CCC(NC(=O)c1ccc(Oc2nc3ccccc3nc2C(=O)O)cc1)C(=O)O | 0 |
COc1cc(OC)cc(Oc2nc3ccccc3nc2C(=O)O)c1 | 0 |
COc1cc(Oc2nc3ccccc3nc2C(=O)O)cc(OC)c1OC | 0 |
N#Cc1ccc(Oc2nc3ccccc3nc2C(=O)O)cc1 | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)OCC)s1)C(=O)OCC | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(C(=O)OC)s1 | 0 |
COC(=O)c1cc(C(=CC(=O)NC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 0 |
C#CCNC(Cc1ccccc1)C(=O)O | 0 |
C#CCNC(CS)C(=O)O | 0 |
C#CCNC(CCCNC(=N)N)C(=O)O | 0 |
CN1CCN(c2ccc3c(c2)NCC(=O)N3)CC1 | 0 |
O=C1CNc2cc(N3CCOCC3)ccc2N1 | 0 |
O=C1CNc2cc(N3CCN(c4ccccc4)CC3)ccc2N1 | 0 |
CC(=O)OCC1OC(OCCCCCCO)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(OCCCOP(=S)(OCCC#N)OCC2OC(n3ccc(=N)[nH]c3=O)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(OCCCOP(=O)(OCCC#N)OCC2OC(n3cnc4c(N)ncnc43)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COC(OC)C1OCC(n2cnc3c(N)ncnc32)C1O | 0 |
COC(OC)C1OCC(n2ccc(=O)[nH]c2=O)C1O | 0 |
COC(OC)C1OCC(O)C1n1cnc2c(N)ncnc21 | 0 |
OCC1OCC(n2cnc3c(O)ncnc32)C1O | 0 |
N=c1ccn(C2COC(CO)C2O)c(=O)[nH]1 | 0 |
COC(OC)C(O)C1OC=CC1n1cnc2c(N)ncnc21 | 0 |
COC(OC)C1OC(CO)C(n2cc(F)c(=O)[nH]c2=O)C1O | 0 |
COC(OC)C1OC(CO)C(n2ccc(=N)[nH]c2=O)C1O | 0 |
COC(OC)C1OCC(n2cc(F)c(=O)[nH]c2=O)C1O | 0 |
O=c1[nH]c(=O)n(C2COC(CO)C2O)cc1F | 0 |
NC(=O)c1csc(C2(O)COC(CO)C2O)n1 | 0 |
O=C1C(F)=CC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1n1cc(F)c(=O)[nH]c1=O | 0 |
COc1ncc(C#CC(=O)c2ccccc2)c(OC)n1 | 0 |
COc1ccc(C(=O)C#Cc2cnc(OC)nc2OC)cc1 | 0 |
COc1cccc(C(=O)C#Cc2cnc(OC)nc2OC)c1 | 0 |
COc1ncc(C#CC(=O)c2ccccc2OC)c(OC)n1 | 0 |
CC1(Cl)CC(C)(Br)C(C=CCl)CC1Br | 0 |
CN(C)C(=N)NC(=N)Nc1cccc(Cl)c1.Cl | 0 |
CC1(C)OC(C(O)CO)C(C2NCCS2)O1 | 0 |
OC1CN2CCSC2C(O)C1O | 0 |
OCC1C(O)C(O)C2SCCN12 | 0 |
CC1(C)OC2C(O)CN3CCSC3C2O1 | 0 |
COc1ccc2c(c1)CC1Cc3cc(OC)c(OC)cc3CN1CC2 | 0 |
COc1ccc(CC2Cc3ccccc3CCN2)cc1OC.Cl | 0 |
COC(=O)C(NC(=O)OCc1ccccc1)(C(C)S(=O)c1ccc(C)cc1)C(F)(F)F | 0 |
Cc1ccc(S(=O)CC(NC(=O)OCc2ccccc2)(Sc2ccccc2)C(F)F)cc1 | 0 |
Cc1ccc(S(=O)CC2(C(F)F)NC(=O)NC2=O)cc1 | 0 |
Cc1ccc(SCC2(C(F)F)NC(=O)NC2=O)cc1 | 0 |
N#CC(CO)(NC(=O)OCc1ccccc1)C(F)F | 0 |
COC(=O)C(NC(=O)OCc1ccccc1)(C(C)O)C(F)(F)F | 0 |
Cc1ccc(SC(C=O)(NC(=O)OCc2ccccc2)C(F)(F)F)cc1 | 0 |
CCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)CO[PH](=O)O | 0 |
CCCCCCCCCCCCCCCCCCOCC(CO[PH](=O)O)OCCCCCCCCCCCCCCCCCC | 0 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCSSc1ccccn1)OC(=O)CCCCCCCCCCCCCCC | 0 |
NC(CCCCNc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)C(=O)O.[NaH] | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.