21 21  0  0  1  0  0  0  0  0999 V2000
   15.4034  -14.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0583  -15.2109    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   14.0008  -14.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0954  -12.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8244  -16.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7238  -15.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3433  -14.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3830  -12.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5084  -11.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3856  -17.4884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0689  -11.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4730  -16.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4432  -18.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4078  -10.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4791  -15.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5594  -19.4409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.7333  -14.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9806  -13.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3027  -13.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7784  -12.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1676  -14.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  2  0     0  0
  2  7  2  0     0  0
  3  8  1  0     0  0
  4  9  2  0     0  0
 10  5  1  1     0  0
  8 11  2  0     0  0
 10 12  1  0     0  0
 10 13  1  0     0  0
 11 14  1  0     0  0
 12 15  1  0     0  0
 13 16  1  0     0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 19 21  2  0     0  0
  9 11  1  0     0  0
M  END
> <ID>
CHEBI:9639

> <NAME>
Tos-Arg-CH2Cl

> <STAR>
2

> <SYNONYM>
Tos-Arg-CH2Cl

> <FORMULA>
C13H21ClN4O2S

> <MASS>
332.851

> <MONOISOTOPIC_MASS>
332.10737

> <CHARGE>
0

> <SMILES>
Cc1ccc(cc1)S(=O)(=O)N[C@H](CCl)CCCNC(N)=N

> <INCHI>
InChI=1S/C13H21ClN4O2S/c1-10-4-6-12(7-5-10)21(19,20)18-11(9-14)3-2-8-17-13(15)16/h4-7,11,18H,2-3,8-9H2,1H3,(H4,15,16,17)/t11-/m0/s1

> <INCHIKEY>
KSANPNINIDIXQR-NSHDSACASA-N

> <KEGG_COMPOUND_ACCESSION>
C02087

$$$$