Mrv1533007131514092D          

 20 19  0  0  1  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  6 10  1  6  0  0  0
 11  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  4  1  0  0  0  0
  6 20  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM042008

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C(O)=C([H])C(\C[C@]([H])(N)C(O)=O)=C(\[H])C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,11H,3,10H2,(H,13,14)(H,15,16)/b2-1+,5-4+/t6-/m0/s1

> <INCHI_KEY>
PIYTUGMLAKPQKI-OMQYJPGKSA-N

> <FORMULA>
C9H11NO6

> <MOLECULAR_WEIGHT>
229.188

> <EXACT_MASS>
229.058637078

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.832729726177092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,6S)-6-amino-4-[(E)-2-hydroxyethenyl]-2-oxohept-3-enedioic acid

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-2.8389844711497423

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.125062510572014

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7315234853730246

> <JCHEM_PKA_STRONGEST_BASIC>
9.594461409368186

> <JCHEM_POLAR_SURFACE_AREA>
137.92000000000002

> <JCHEM_REFRACTIVITY>
53.232800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,6S)-6-amino-4-[(E)-2-hydroxyethenyl]-2-oxohept-3-enedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,5-seco-dopa

$$$$