Mrv1652306071900212D          

 13 12  0  0  0  0            999 V2000
    0.7749   -1.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -0.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    1.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -1.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00479

> <DATABASE_NAME>
YMDB

> <SMILES>
N\C(C(O)=O)=C(\C=C/C=O)/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-

> <INCHI_KEY>
KACPVQQHDVBVFC-OIFXTYEKSA-N

> <FORMULA>
C7H7NO5

> <MOLECULAR_WEIGHT>
185.1342

> <EXACT_MASS>
185.032422339

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.748959169406088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-3.668506936230873

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4453592131045285

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3791525915700023

> <JCHEM_PKA_STRONGEST_BASIC>
6.720078986530109

> <JCHEM_POLAR_SURFACE_AREA>
117.69

> <JCHEM_REFRACTIVITY>
43.624300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00479

> <GENERIC_NAME>
2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate

$$$$