11960529
  -OEChem-10051720583D

 34 36  0     1  0  0  0  0  0999 V2000
   -3.7779    2.1687    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    1.2194    0.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -1.6730    0.0918 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    0.5011    0.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    2.5873    0.3468 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.2162    0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4478   -0.6813   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    0.4636   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    1.6933   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -0.4282    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -0.9155    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -1.5405   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167   -0.1744    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    0.3110   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -2.4699   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -0.6040   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -1.9693   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156    1.7281    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107   -1.6242   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -0.8110   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    0.5409   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    0.3139   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    2.3849   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.2373   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.3011    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -0.5389    2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -1.9980    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943   -0.7615    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -2.5397    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   -3.5291   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.2682   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -2.6571   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    2.2830    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    3.5840    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07232

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JNAHVYVRKWKWKQ-CYBMUJFWSA-N/SDF?record_type=3d

> <SMILES>
C[C@@]1(CCCN1)C1=NC2=CC=CC(C(N)=O)=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1

> <INCHI_KEY>
JNAHVYVRKWKWKQ-CYBMUJFWSA-N

> <FORMULA>
C13H16N4O

> <MOLECULAR_WEIGHT>
244.2923

> <EXACT_MASS>
244.132411154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9921266452293847

> <JCHEM_AVERAGE_POLARIZABILITY>
26.315141478935193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-7-carboxamide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.20596656636222405

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.013022531891213

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.73148284158085

> <JCHEM_PKA_STRONGEST_BASIC>
9.254747384542844

> <JCHEM_POLAR_SURFACE_AREA>
83.80000000000001

> <JCHEM_REFRACTIVITY>
68.6215

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$