Mrv2104 03082314042D          

 19 19  0  0  0  0            999 V2000
    1.7844    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    2.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    3.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    3.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    3.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980    2.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002570

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CC(NC(=O)\C=C\C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C13H13NO5/c15-11(7-6-9-4-2-1-3-5-9)14-10(13(18)19)8-12(16)17/h1-7,10H,8H2,(H,14,15)(H,16,17)(H,18,19)/b7-6+

> <INCHI_KEY>
DAHASNDSDHUIRW-VOTSOKGWNA-N

> <FORMULA>
C13H13NO5

> <MOLECULAR_WEIGHT>
263.249

> <EXACT_MASS>
263.079372523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9770358777040538

> <JCHEM_AVERAGE_POLARIZABILITY>
25.909563122999067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-phenylprop-2-enamido]butanedioic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.9577553526666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.373159995252984

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6145661653780463

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6976515357780935

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
66.39270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-phenylprop-2-enamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$