smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
S=C1c2ccccc2N=C(NC2CCCC2)C2CSCN12 | 0 |
O=C1c2ccccc2-n2nnnc2C2CSCN12 | 0 |
CN(C)CCNC1=Nc2ccccc2C(=O)N2CSCC12 | 0 |
CN(C)CCNC1=Nc2ccccc2C(=S)N2CSCC12 | 0 |
NNC1=Nc2ccc(Cl)cc2C(=S)N2CSCC12 | 0 |
S=C1c2cc(Cl)ccc2N=C(NC2CCCC2)C2CSCN12 | 0 |
O=C1c2cc(Cl)ccc2N=C(NC2CCCC2)C2CSCN12 | 0 |
CCOC(=O)CNC1=Nc2ccccc2C(=O)N2CSCC12.Cl | 0 |
O=C1c2cc(Cl)ccc2-n2cnnc2C2CSCN12 | 0 |
O=C1c2cc(Cl)ccc2-n2c(noc2=O)C2CSCN12 | 0 |
O=C1c2cc(Cl)ccc2N=C(NCCCl)C2CSCN12 | 0 |
ONC1=Nc2cc(Cl)ccc2C(=S)N2CSCC12 | 0 |
O=c1onc2n1-c1cc(Cl)ccc1C(=S)N1CSCC21 | 0 |
S=C1c2ccc(Cl)cc2-n2cnnc2C2CSCN12 | 0 |
Cc1ccc2c(c1)C(=S)N1CSCC1c1nncn1-2 | 0 |
O=c1onc2n1-c1ccc(Cl)cc1C(=S)N1CSCC21 | 0 |
Cc1nnc2n1-c1ccccc1C(=S)N1CSCC21 | 0 |
Cc1csc2c1-n1cccc1C2=O | 0 |
O=C1c2scc(-c3ccccc3)c2-n2cccc21 | 0 |
O=C1c2scc(-c3ccc(F)cc3)c2-n2cccc21 | 0 |
O=C1c2scc(-c3ccc(Cl)cc3)c2-n2cccc21 | 0 |
O=C1c2sc(-c3ccc(F)cc3)cc2-n2cccc21 | 0 |
O=C1c2sc(-c3ccc(Cl)cc3)cc2-n2cccc21 | 0 |
Cc1sc2c(c1C)C(=O)c1cccn1-2 | 0 |
Cc1sc2c(c1C)C(=NO)c1cccn1-2 | 0 |
C[N+]12C=CC=C1C(N1CCCC1)c1sc(-c3ccc(Cl)cc3)cc12.[I-] | 0 |
C[N+]12C=CC=C1C(N1CCCC1)c1scc(-c3ccccc3)c12.[I-] | 0 |
C[N+]12C=CC=C1C(N1CCCC1)c1scc(-c3ccc(F)cc3)c12.[I-] | 0 |
C[N+]12C=CC=C1C(N1CCCC1)c1scc(-c3ccc(Br)cc3)c12.[I-] | 0 |
COc1ccc(-c2csc3c2[N+]2(C)C=CC=C2C3N2CCCC2)cc1.[I-] | 0 |
Brc1ccc(-c2csc3c2-n2cccc2C3=[N+]2CCCC2)cc1.O=P([O-])(Cl)Cl | 0 |
C1CN2CN3CN4CCN5CN6CN1[Ni-4]524([SH+]c1nnc6s1)[SH+]c1nnc3s1 | 0 |
C1CN2CN3CN4CCN5CN6CN1[Cu-5]524([SH+]c1nnc6s1)[SH+]c1nnc3s1 | 0 |
O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 0 |
Cl.Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1 | 0 |
O=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O | 0 |
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 | 0 |
O=S(=O)(c1ccccc1)n1ccc2ccccc21 | 1 |
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 0 |
Cc1cc(C)cc(N(C2C3CCC(C)(C2O)C3(C)C)S(=O)(=O)c2ccccc2)c1 | 0 |
O=S(=O)(N(c1ccc(Cl)cn1)S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 |
O=[N+]([O-])c1ncn(S(=O)(=O)c2cccc3cccnc23)n1 | 0 |
Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C | 0 |
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C | 0 |
O=C1C(O)=C(c2ccccc2)S(=O)(=O)C1c1ccccc1 | 0 |
O=C1c2ccccc2S(=O)(=O)N1Sc1ccccc1[N+](=O)[O-] | 0 |
O=[N+]([O-])c1ccc2c3c(cccc13)S(=O)(=O)O2 | 0 |
NS(=O)(=O)c1ccc(C(=O)O)cc1 | 0 |
O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1 | 0 |
O=S(=O)(c1ccc(F)cc1)c1ccc(F)cc1 | 0 |
Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1.[NaH] | 0 |
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | 0 |
Cl.NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 | 0 |
CS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O | 0 |
CC1CN(S(=O)(=O)c2cccc3cnccc23)CCN1 | 0 |
COC(=O)C1OS(=O)(=O)OC1C(=O)OC | 0 |
COC(N)=C(C#N)N=Cc1ccco1 | 0 |
COC(=O)c1cc(C#N)[nH]c1-c1ccsc1 | 0 |
COC(=O)c1c(C#N)[nH]c(-c2ccsc2)c1C(=O)OC | 0 |
COC(=O)C=CC(C#N)(C#N)N=Cc1ccsc1 | 0 |
N#CC1(C#N)NC(c2ccsc2)C2C(=O)N(c3ccccc3)C(=O)C21 | 0 |
COC(N)=C(C#N)N=Cc1ccc2ccccc2c1 | 0 |
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1 | 0 |
CC(C)(CC1=CC(=O)C=CC1=O)Cc1ccccc1 | 0 |
CC(C)(C)CC1=CC(=O)C(C2=CC(=O)C(CC(C)(C)C)=CC2=O)=CC1=O | 0 |
CCCOc1cc2c(c3oc(=O)cc(CCC)c13)C(=O)C(C)C(C)O2 | 0 |
CCCc1cc(=O)oc2c3c(cc(OCC)c12)OC(C)C(C)C3=O | 0 |
COC(=O)C(C)(Cc1ccccc1)NC(=O)C(C)N1C(c2ccccc2)COC1(C)C | 0 |
COC(=O)C(C)N(C)C(=O)C(C)N1C(c2ccccc2)COC1(C)C | 0 |
CCCCCCCCCCCCCC=CC1C(C(=O)OC)N1S(=O)c1ccc(C)cc1 | 0 |
NC(=O)NNc1nc(-c2ccccc2)cs1 | 0 |
Cn1c(N)c(C=NNC(=O)CC#N)c(=O)n(C)c1=O | 0 |
Cc1nc2ccc(N=NN(C)C)cc2[nH]1 | 0 |
CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C | 0 |
NC(=O)C1N=NSC1NC(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
Cc1ccc(-n2nnc(C#N)c2O)cc1 | 0 |
Cc1ccc(-n2nnc(C(N)=O)c2O)cc1.[NaH] | 0 |
O=C(NCc1ccccc1)c1nn[nH]c1O.[NaH] | 0 |
CNC(=O)c1nnn(Cc2ccccc2)c1S | 0 |
Cc1nc2c(cc1C(=O)NN)c(=O)n(C)c(=O)n2C | 0 |
CCc1nc2ccc(N=NN(C)C)cc2[nH]1 | 1 |
CCOC(=O)c1nnsc1NC(=O)Nc1ccc(Cl)cc1 | 0 |
CCOC(=O)c1ccc(-n2nnc(C(N)=O)c2O)cc1.[NaH] | 0 |
CCOC(=O)c1nnsc1NN=Cc1ccc([N+](=O)[O-])cc1 | 0 |
CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC1CO1 | 0 |
CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)CO | 0 |
N#CC(=NNc1[nH]cnc1C(N)=O)C(=O)Nc1ccccc1 | 0 |
CN1C(=O)C(C=NNC(=O)c2cccnc2)C(N)N(C)C1=O | 0 |
CC1CC(=O)Nc2ccc(N=NN(C)C)cc2N1C=O | 0 |
Cc1ccccc1NC(=O)C(C#N)=NNc1[nH]cnc1C(N)=O | 0 |
c1ccc(-c2cn3nc(N4CCOCC4)sc3n2)cc1 | 0 |
Br.N=c1sc(N2CCOCC2)nn1CC(=O)c1ccccc1 | 0 |
CC(=O)N1c2cc(N=NN(C)C)ccc2NC(=O)CC1C | 0 |
O=C(NNc1nc(-c2ccccc2)cs1)Nc1ccccc1 | 0 |
COc1ccc(C=NNC(=O)c2cnc3[nH]c(=O)n(C)c(=O)c3c2)cc1 | 0 |
CC(C(O)Cc1ccccc1)N(C)N=Nc1ccc([N+](=O)[O-])cc1 | 0 |
CC(C(O)c1ccccc1)N(C)N=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C | 0 |
Cc1nc2c(cc1C(=O)NN=Cc1ccc([N+](=O)[O-])cc1)c(=O)n(C)c(=O)n2C | 0 |
Cc1ccc(N=NN(C)C(C)C(O)Cc2ccccc2)cc1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.