5702627
  -OEChem-10051720383D

 21 21  0     0  0  0  0  0  0999 V2000
    3.8318   -0.7177   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    1.3041    0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773   -1.5297   -0.6268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    0.3220    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.5827    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    0.6892   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.2974    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    0.4368   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -0.5499    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -0.2733   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -0.1828   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.2161    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    1.5652    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    1.1728   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.5897    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    0.7224   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524   -1.0323    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -0.3795   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -2.0865   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -1.9059   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -0.4133   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04584

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YWIQQKOKNPPGDO-VURMDHGXSA-N/SDF?record_type=3d

> <SMILES>
N\C(=C/C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-

> <INCHI_KEY>
YWIQQKOKNPPGDO-VURMDHGXSA-N

> <FORMULA>
C9H9NO2

> <MOLECULAR_WEIGHT>
163.1733

> <EXACT_MASS>
163.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9042214332308802e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
16.668990932544183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-amino-3-phenylprop-2-enoic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-0.9950040767846473

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1340737337446365

> <JCHEM_PKA_STRONGEST_BASIC>
7.731344011285348

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
46.68480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$