Marvin  01120913432D          

 18 19  0  0  0  0            999 V2000
   -1.0717   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 11  3  2  0  0  0  0
  6  4  1  0  0  0  0
 10  4  2  0  0  0  0
 12  4  1  0  0  0  0
  8  7  1  0  0  0  0
 14  9  2  0  0  0  0
 16 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 12  2  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <ID>
CHEBI:51344

> <NAME>
benzathine

> <STAR>
3

> <SYNONYM>
N,N'-dibenzylethylenediamine; N,N'-dibenzyl-1,2-ethylenediamine; DBED; 1,2-bis(benzylamino)ethane

> <IUPAC_NAME>
N,N'-dibenzylethane-1,2-diamine

> <FORMULA>
C16H20N2

> <MASS>
240.34348

> <MONOISOTOPIC_MASS>
240.16265

> <CHARGE>
0

> <SMILES>
C(CNCc1ccccc1)NCc1ccccc1

> <INCHI>
InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2

> <INCHIKEY>
JUHORIMYRDESRB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
786668

> <CAS_REGISTRY_NUMBER>
140-28-3

> <GMELIN_REGISTRY_NUMBER>
1224731

> <CHEMIDPLUS>
140-28-3

> <NIST_CHEMISTRY_WEBBOOK>
140-28-3

$$$$