4BQ
  Mrv0541 02241213122D          

 25 26  0  0  0  0            999 V2000
   -3.4072   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -0.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    0.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    0.9592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4520    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  1  0  0  0  0
 22 21  2  0  0  0  0
 20 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07102

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1

> <INCHI_KEY>
BYSBXIPCDJNEBG-INIZCTEOSA-N

> <FORMULA>
C18H20N2O4

> <MOLECULAR_WEIGHT>
328.3624

> <EXACT_MASS>
328.142307138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004843605631239867

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75718291564102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.1933091732516796

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.764291483650599

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8571327563491624

> <JCHEM_PKA_STRONGEST_BASIC>
9.312077602422846

> <JCHEM_POLAR_SURFACE_AREA>
101.64999999999999

> <JCHEM_REFRACTIVITY>
90.6408

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07102

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid

$$$$