PDM
  Mrv0541 02241214032D          

 22 23  0  0  0  0            999 V2000
    1.3835   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    0.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1888    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -0.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599    0.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    1.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  6  0  0  0
  7 22  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08378

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CCC(O)=O)NC1=CC=C(C=C1)N1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/t11-/m0/s1

> <INCHI_KEY>
SUETUOGYOWOLNJ-NSHDSACASA-N

> <FORMULA>
C14H16N2O5

> <MOLECULAR_WEIGHT>
292.2872

> <EXACT_MASS>
292.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983722918136753

> <JCHEM_AVERAGE_POLARIZABILITY>
29.649759820312955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-{[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino}-4-hydroxybutanoic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-0.2283270773333331

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.436486872520408

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.212212368225335

> <JCHEM_PKA_STRONGEST_BASIC>
0.9144211262257906

> <JCHEM_POLAR_SURFACE_AREA>
106.94

> <JCHEM_REFRACTIVITY>
73.8288

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08378

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID

$$$$