SU9
  Mrv0541 02231216562D          

 18 20  0  0  0  0            999 V2000
   -1.9402   -1.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   -0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527    0.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    1.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -0.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03428

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2NC(=O)\C(=C/C3=CN=CN3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-

> <INCHI_KEY>
QNUKRWAIZMBVCU-WCIBSUBMSA-N

> <FORMULA>
C13H11N3O2

> <MOLECULAR_WEIGHT>
241.2453

> <EXACT_MASS>
241.085126611

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.30246180107857534

> <JCHEM_AVERAGE_POLARIZABILITY>
24.93064695715608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-[(1H-imidazol-5-yl)methylidene]-5-methoxy-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.9090899720000001

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.828585348462486

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.594566049031094

> <JCHEM_PKA_STRONGEST_BASIC>
6.637157750178688

> <JCHEM_POLAR_SURFACE_AREA>
67.01

> <JCHEM_REFRACTIVITY>
69.0268

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03428

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02974

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SU9516

$$$$