Mrv0541 08301310292D          

 20 21  0  0  0  0            999 V2000
    5.1662   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036    2.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
  4 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01115

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C(CCC(O)=O)N1C(=O)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O5/c14-11(18)9(5-6-10(16)17)15-12(19)7-3-1-2-4-8(7)13(15)20/h1-4,9H,5-6H2,(H2,14,18)(H,16,17)

> <INCHI_KEY>
CUBMYGDAHSAJPJ-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O5

> <MOLECULAR_WEIGHT>
276.2448

> <EXACT_MASS>
276.074621504

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995602807561759

> <JCHEM_AVERAGE_POLARIZABILITY>
26.291380081661856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-carbamoyl-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.19624666399999974

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.11793742658778

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.643374013006721

> <JCHEM_PKA_STRONGEST_BASIC>
-4.827786471422747

> <JCHEM_POLAR_SURFACE_AREA>
117.77

> <JCHEM_REFRACTIVITY>
67.4026

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01115

> <NAME>
4-phthalimidoglutaramic acid

$$$$