IQA
  Mrv0541 02231215422D          

 22 25  0  0  0  0            999 V2000
   -2.3672   -2.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -1.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405   -0.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -1.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740   -1.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    0.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    1.3231    0.0000 C   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  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01765

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=C2NC(=O)C3=CC=CC=C3N2C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)

> <INCHI_KEY>
INSBKYCYLCEBOD-UHFFFAOYSA-N

> <FORMULA>
C17H12N2O3

> <MOLECULAR_WEIGHT>
292.2888

> <EXACT_MASS>
292.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9985160892016658

> <JCHEM_AVERAGE_POLARIZABILITY>
29.918254383240033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-oxo-5H,6H-indolo[1,2-a]quinazolin-7-yl}acetic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.799320610999999

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.301906284253512

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.172054191247436

> <JCHEM_PKA_STRONGEST_BASIC>
-4.133214889634127

> <JCHEM_POLAR_SURFACE_AREA>
71.33000000000001

> <JCHEM_REFRACTIVITY>
92.17450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01765

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-hydroxyindolo[1,2-a]quinazolin-7-yl)acetic acid

> <SYNONYMS>
(5-oxo-5,6-dihydro-indolo[1,2-a]quinazolin-7-yl)-acetic acid

$$$$