smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(O)C=Cc1ccc(OS(=O)(=O)O)cc1.[KH] | 0 |
COc1cc(C=CC(=O)O)ccc1OS(=O)(=O)O.[KH] | 0 |
COc1cc(C(=O)O)ccc1OS(=O)(=O)O.[KH] | 0 |
Oc1c(CN2CCOCC2)ccc2ccccc12 | 0 |
Oc1c(CN2CCCCC2)ccc2ccccc12 | 0 |
Oc1c(CN2CCCC2)ccc2ccccc12 | 0 |
O=C(O)C1CCN1Cc1ccc2ccccc2c1O | 0 |
OC(COc1ccc2ccccc2c1)COc1ccc2ccccc2c1 | 0 |
Clc1ccc(-c2c3ccc(n3)c(-c3ccc(Cl)cc3)c3ccc([nH]3)c(-c3ccc(Cl)cc3)c3ccc(n3)c(-c3ccc(Cl)cc3)c3ccc2[nH]3)cc1 | 0 |
CCCCCc1c2ccc(n2)c(CCCCC)c2ccc([nH]2)c(CCCCC)c2ccc(n2)c(CCCCC)c2ccc1[nH]2 | 0 |
CCCCCCCCCCc1c2ccc(n2)c(CCCCCCCCCC)c2ccc([nH]2)c(CCCCCCCCCC)c2ccc(n2)c(CCCCCCCCCC)c2ccc1[nH]2 | 0 |
ClCCCCCc1c2ccc(n2)c(CCCCCCl)c2ccc([nH]2)c(CCCCCCl)c2ccc(n2)c(CCCCCCl)c2ccc1[nH]2 | 0 |
C[N+](C)(C)CCCCCc1c2ccc(n2)c(CCCCC[N+](C)(C)C)c2ccc([nH]2)c(CCCCC[N+](C)(C)C)c2ccc(n2)c(CCCCC[N+](C)(C)C)c2ccc1[nH]2.[Cl-] | 0 |
CCOC(=O)C(SC#N)=C(N)N1CCCC1 | 0 |
CCOC(=O)c1sc(=N)[nH]c1N1CCCC1 | 0 |
N#Cc1c(N2CCCC2)nsc1NCc1ccccc1 | 0 |
O=C1CC(CC(=O)c2ccc(Br)cc2)C(O)=C1C(=O)c1ccc(Br)cc1 | 0 |
O=C1c2ccccc2C(=O)N1C(Cc1ccccc1)C(=O)n1cccc1CO | 0 |
O=C(CCc1ccccc1)n1cccc1CO | 0 |
CCC(C)OC(=O)C(Br)=C1OC(=O)c2ccccc2-c2ccccc21 | 0 |
Cl.N=C(N)NN=Cc1c(Cl)nc2sccn12 | 0 |
Cl.N=C(N)NN=Cc1c(-c2ccc(Cl)cc2)nc2sccn12 | 0 |
Cl.N=C(N)NN=Cc1c(Cl)nc2n1CCS2 | 0 |
Cl.N=C(N)NN=Cc1c(-c2ccc(Cl)cc2)nc2n1CCS2 | 0 |
CCCCN1CC(OC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)C1COC(=O)CCC | 0 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc(S(=O)(=O)O)c6cc(S(=O)(=O)O)ccc56)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)ccc34)n(C)c2)n(C)c1.[NaH] | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(P(=O)(O)O)c6cccc(P(=O)(O)O)c6c5)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(P(=O)(O)O)c4cccc(P(=O)(O)O)c4c3)n(C)c2)n(C)c1.[NaH] | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc(P(=O)(O)O)c6cc(P(=O)(O)O)ccc56)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3ccc(P(=O)(O)O)c4cc(P(=O)(O)O)ccc34)n(C)c2)n(C)c1.[NaH] | 1 |
O=c1ccn(C2CC(F)C(CO)S2)c(=O)[nH]1 | 0 |
N=c1ccn(C2CC(F)C(CO)S2)c(=O)[nH]1 | 0 |
O=c1ccn(C2SC(CO)CC2F)c(=O)[nH]1 | 0 |
N=c1ccn(C2SC(CO)CC2F)c(=O)[nH]1 | 0 |
CN(CCc1ccccn1)C1=[S+][Cu-4]2([ClH+])([ClH+])[N+](=Cc3cccc[n+]32)[N-]1 | 0 |
COC(=O)c1ccc2n1C1CC3CC(CC2C3)C1 | 0 |
CCOC(=O)n1ccc2c(C(=O)OC)c(C(=O)OC)cc(C(=CC(=O)OC)C(=O)OC)c21 | 0 |
COc1cc2c(cc1OC)NCc1ccccc1NCc1cc(OC)c(OC)cc1NCc1ccccc1NC2 | 0 |
[N-]=[N+]=Nc1ccccc1C(=O)N1C(=O)c2ccccc2C(=O)N(C(=O)c2ccccc2N=[N+]=[N-])c2ccccc21 | 0 |
COC(=O)C1=CON2C3CC4CC(C3)CC(C4)C12C | 0 |
C[Sn]1(C)OC(=O)CCN=Cc2c(ccc3ccccc23)O[Sn](C)(C)OC(=O)CCN=Cc2c(ccc3ccccc23)O1 | 0 |
O=C1Nc2ccccc2C1=NNC(=S)Nc1ccc([N+](=O)[O-])cc1 | 0 |
O=C1Nc2ccccc2C1=NNC(=S)NCc1ccccn1 | 0 |
COc1ccccc1NC(=S)NN=Cc1cccc(C)n1 | 0 |
COc1ccc(NC(=S)NN=Cc2cccc(C)n2)cc1 | 0 |
Cc1cccc(C=NNC(=S)Nc2ccc(Cl)cc2)n1 | 0 |
S=C(NN=Cc1ccccn1)Nc1ccc(Cl)cc1 | 0 |
Cc1cccc(C=NNC(=S)NCc2ccccn2)n1 | 0 |
Cc1cccc(C=NNC(=S)NCCc2ccccn2)n1 | 0 |
Cc1cccc(C=NNC(=S)N(C)CCc2ccccn2)n1 | 0 |
S=C(NCc1ccccc1)NN=Cc1ccccn1 | 0 |
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O.COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O.O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1 | 0 |
[N-]=[N+]=NCC1OCOC(CN=[N+]=[N-])C(OCCOCCCl)C1OCCOCCCl | 0 |
[N-]=[N+]=NCC1OCOC(CN=[N+]=[N-])C2OCCOCCOc3ccccc3OCCOCCOC12 | 0 |
O=C1CCC2(c3ccc(Cl)cc3)SCCN12 | 0 |
COc1ccc(C23CCC(=O)N2CCS3)cc1 | 0 |
COC(=O)C=C(C(=O)OC)C1C(=O)Oc2c(C)c(=O)c3ccccc3n21 | 0 |
Cn1c(=O)c2c(ncn2CCCCOc2ccc3c(c2)[n+]([O-])n[c-](N)[n+]3=O)n(C)c1=O | 0 |
CC(=O)OCC1CCC(=C2C(=O)OC(C)(C)OC2=O)N1 | 0 |
CCOC(=O)c1c(-c2ccccc2)nc2c(OC)nccn12 | 0 |
CCOC(=O)CCc1cn2cc(Br)nc(OC)c2n1 | 0 |
CC1CC(C#N)=C2NCCN2C1=O | 0 |
CC1CC(=O)N2CCCNC2=C1C#N | 0 |
CC1CC(C#N)=C2NCCCCN2C1=O | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C(Br)C2NC(=O)CCCCl | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C1C2N1C(=O)CCCCl | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C(O)C2NC(=O)CCCCl | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C(OC(=O)CCCCl)C2N.Cl | 0 |
Cl.NC1c2c(Br)sc(Br)c2C(=O)C1Br | 0 |
O=C1NC2c3c(Br)sc(Br)c3C(=O)C2O1 | 0 |
Cl.NC1c2c(Br)sc(Br)c2C(O)C1O | 0 |
CCC1ON(C)C2CN(C)C(=O)C12 | 0 |
CN1CC2C(C1=O)C(c1ccccc1)ON2C | 0 |
CN1CC2C(C1=O)C(c1ccc([N+](=O)[O-])cc1)ON2C | 0 |
COc1ccc(C2ON(C)C3CN(C)C(=O)C23)cc1 | 0 |
COc1ccc(NC(=S)NN=C2C(=O)Nc3ccccc32)cc1 | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCOCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCOCCCCCCCCCl)O2)c(=O)[nH]c1=O | 1 |
O=C(O)CCOCCCCCCCCCl | 0 |
N#CCSc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 | 0 |
CC(=O)CSc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 | 0 |
CCOC(=O)CC(=O)CSc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 | 0 |
O=c1c(-c2ccccc2)c(SCCO)n(-c2ccccc2)c(=S)n1-c1ccccc1 | 0 |
CCOC(=O)c1c(SCC#N)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | 0 |
CCOC(=O)CSc1c(C(=O)OCC)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 | 0 |
CCOC(=O)c1c(SCCO)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | 0 |
CC(C)(Oc1ccccc1)C(=O)Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 | 0 |
O=C(Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1)c1ccccc1 | 0 |
COc1ccc(C(=O)Sc2c(-c3ccccc3)c(=O)n(-c3ccccc3)c(=S)n2-c2ccccc2)cc1 | 0 |
O=C(Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1)c1ccc(Cl)cc1 | 0 |
O=C(Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1)c1cccs1 | 0 |
O=C(Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1)c1ccco1 | 0 |
CCOC(=O)c1c(SC(=O)C=Cc2ccccc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | 0 |
CCOC(=O)c1c(SC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | 0 |
CCOC(=O)c1c(SC(=O)c2ccc(OC)cc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | 0 |
CCOC(=O)c1c(SC(=O)c2ccc(Cl)cc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | 0 |
CCOC(=O)c1c(SC(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | 0 |
CCOC(=O)c1c(SC(=O)c2cc(OC)c(OC)c(OC)c2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | 0 |
c1ccc(N=C(Nc2ccccc2)N2CCCC2)cc1 | 0 |
c1ccc(N=C(N2CCCC2)N(CCN2CCCC2)c2ccccc2)cc1 | 0 |
CN(C)CCN(C(=Nc1ccccc1)N1CCCC1)c1ccccc1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.