M38
  Mrv0541 02241213542D          

 25 28  0  0  0  0            999 V2000
    3.2724    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671    2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    1.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    3.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    4.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    0.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08159

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCN1C2=C(C(=O)C3=CC=CC=C23)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)

> <INCHI_KEY>
AHIJTWCJGCWHMT-UHFFFAOYSA-N

> <FORMULA>
C20H15NO4

> <MOLECULAR_WEIGHT>
333.3374

> <EXACT_MASS>
333.100107973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994668149891963

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83835564927739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5,11-dioxo-5H,6H,11H-indeno[1,2-c]isoquinolin-6-yl}butanoic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.1215480189999996

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7271095534595693

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2398824840082145

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
93.31289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08159

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE

$$$$