smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
COc1cccc2c(N(C)C)cc(CC#N)[nH+]c12 | c13cccc2c4cc5[nH+]c12.N4(C)C.C5C#N.CO3 |
NNC(c1ccc(Br)cc1Br)C1CCCOC1 | c13ccc(Br)cc1Br.C12CCCOC1.NNC23 |
COc1cc(C)c(Cl)cc1c1ccnc(CC[NH3+])n1 | c12cc(C)c(Cl)cc14.c14ccnc3n1.C3C[NH3+].CO2 |
O=C(c1cc(Cl)ncc1[N+](=O)[O-])N1CCCCCCC1 | c13cc(Cl)ncc1[N+](=O)[O-].N12CCCCCCC1.O=C23 |
COC1(Cc2cccnc2)CCC(C)CC1 | C134CCC(C)CC1.c15cccnc1.CO3.C45 |
CC1CCC(C[NH3+])(C(=O)OC2CCCC2)CC1 | CC1CCC56CC1.C14CCCC1.C35=O.C6[NH3+].O34 |
CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)c3ccn(C)c3C2)Sc2ccccc21 | N15C(=CC2=CC=6c3ccn(C)c3C2)Sc2ccccc21.C=6c1sc2ccccc2[n+]1CC.CC5 |
CC(C)C1CN(C(=O)N(C)C2CCOCC2)CC[NH+]1C | C16CN3CC[NH+]1C.C15CCOCC1.CC6C.C34=O.N45C |
[CH]C(COc1ccc(CCCCCCCCC)cc1)OC(CC)COCCN(C(C)=O)C(CC)CCC(O)COc1ccc(CCCCCCCCC)cc1 | C5CCCCCCCC.C4(CC)CCC(O)C%12.C6CCCCCCCC.c1%13ccc5cc1.c1%14ccc6cc1.C9(C%10)CC.[CH]C8C7.C%11C3.N234.C2(C)=O.O7%13.O89.O%10%11.O%12%14 |
N#CC1(c2nccc(c3cccc(Br)c3)n2)CC1 | c14nccc5n1.c15cccc(Br)c1.N#CC14CC1 |
COC(=O)c1cncc(Br)c1C(F)F | c13cncc(Br)c14.C23=O.C4(F)F.CO2 |
Cc1ccc(C(=O)NC2(C)CCOCC2)c(Br)c1 | Cc1ccc5c(Br)c1.C14(C)CCOCC1.C35=O.N34 |
Cc1ccc(c2cc(C(=O)N3CC[NH+](Cc4ccccn4)CC3)[nH]n2)cc1 | Cc1ccc9cc1.N15CC[NH+]6CC1.c19cc7[nH]n1.c18ccccn1.C57=O.C68 |
Cc1c(NCCS(=O)(=O)[O-])nc(N(C)c2cccc(S(=O)(=O)[O-])c2)c(C#N)c1C | Cc1c4nc5c(C#N)c1C.c16cccc(S(=O)(=O)[O-])c1.C3CS(=O)(=O)[O-].N56C.N34 |
Subsets and Splits