13 11  0  0  0  0  0  0  0  0999 V2000
   12.8800  -12.4946    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.6692  -11.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0908  -11.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800  -13.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526  -12.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3074  -12.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417  -11.7962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.5183  -11.7962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6536  -14.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1063  -14.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3326  -13.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061  -16.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0700   -9.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  4  9  1  0     0  0
  4 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
M  END
> <ID>
CHEBI:79813

> <NAME>
N,N-Bis(2-chloroethyl)-DL-alanine hydrochloride

> <STAR>
2

> <FORMULA>
C7H14Cl3NO2

> <MASS>
250.55100

> <MONOISOTOPIC_MASS>
249.00901

> <CHARGE>
0

> <SMILES>
Cl.CC(N(CCCl)CCCl)C(O)=O

> <INCHI>
InChI=1S/C7H13Cl2NO2.ClH/c1-6(7(11)12)10(4-2-8)5-3-9;/h6H,2-5H2,1H3,(H,11,12);1H

> <INCHIKEY>
OSFZRZNDOBDGPU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3374-04-7

> <KEGG_COMPOUND_ACCESSION>
C15311

$$$$