Ketcher 02041610212D 1   1.00000     0.00000     0

 18 15  0     0  0            999 V2000
    8.4569   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1891   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5910   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588   -3.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3230   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3230   -2.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -4.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -1.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8488   -0.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -6.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -6.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607   -6.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9588   -6.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8248   -5.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0     0  0
  5  2  1  0     0  0
  1  3  2  0     0  0
  3  7  1  0     0  0
  7  4  1  0     0  0
  5  6  2  0     0  0
  7  8  2  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 13 12  3  0     0  0
 14 15  1  0     0  0
 15 17  1  0     0  0
 16 14  1  0     0  0
 18 17  3  0     0  0
M  END
> <ID>
CHEBI:91084

> <NAME>
beta-aminopropionitrile hemifumarate

> <DEFINITION>
A fumarate salt prepared from β-aminopropionitrile by reaction of one molecule of fumaric acid for every two molecules of β-aminopropionitrile.

> <STAR>
3

> <SYNONYM>
Di-beta-aminopropionitrile fumarate; Bis(3-aminopropionitrile) fumarate; beta-Aminopropionitrile, fumarate; BAPN fumarate; 2-cyanoethylamine hemifumarate

> <IUPAC_NAME>
bis(2-cyanoethan-1-aminium) (2E)-but-2-enedioate

> <FORMULA>
C10H16N4O4

> <MASS>
256.259

> <MONOISOTOPIC_MASS>
256.11716

> <CHARGE>
0

> <SMILES>
C(\C(O)=O)=C/C(O)=O.C(CC#N)N.C(CC#N)N

> <INCHI>
InChI=1S/C4H4O4.2C3H6N2/c5-3(6)1-2-4(7)8;2*4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);2*1-2,4H2/b2-1+;;

> <INCHIKEY>
NYMXYZMHOZAPHQ-SEPHDYHBSA-N

> <CAS_REGISTRY_NUMBER>
2079-89-2

> <REAXYS_REGISTRY_NUMBER>
3573532

> <CHEMIDPLUS>
2079-89-2

> <WIKIPEDIA_ACCESSION>
Aminopropionitrile

> <PUBMED_CITATION>
2264079; 2934220; 3231897; 3460538; 3619271; 3629446; 6151163; 6253968; 6544776; 6617824; 6705893; 6959999; 7297098; 7372099; 8590090

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