PL7
  Mrv0541 02241214042D          

 28 28  0  0  0  0            999 V2000
   -2.6301    2.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    2.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -0.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567    0.3665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6567    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -0.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436   -1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510    0.6585    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  6  0  0  0
 13 28  1  6  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08401

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CO\N=C(/CCC(O)=O)C(O)=O)(NC(=O)COC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1

> <INCHI_KEY>
LDNKNKRRFZRLIG-HWQJWEFDSA-N

> <FORMULA>
C16H18N2O9

> <MOLECULAR_WEIGHT>
382.3221

> <EXACT_MASS>
382.101230184

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.998978869059185

> <JCHEM_AVERAGE_POLARIZABILITY>
35.552295792121754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-{[(2S)-2-carboxy-2-(2-phenoxyacetamido)ethoxy]imino}pentanedioic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.5068831723333335

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.426759873583499

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8308423737113837

> <JCHEM_PKA_STRONGEST_BASIC>
-2.049425921877862

> <JCHEM_POLAR_SURFACE_AREA>
171.81999999999996

> <JCHEM_REFRACTIVITY>
86.37260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08401

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID

$$$$