L0H
  Mrv0541 02241213502D          

 23 26  0  0  0  0            999 V2000
   15.1047    3.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5527    3.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7457    3.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4908    4.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062    4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062    5.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4908    5.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    4.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8007    4.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2856    5.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0703    5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7847    5.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4992    5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4992    4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7847    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0703    4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2856    4.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8076    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6146    2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8695    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3175    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5105    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2556    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  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
 18 19  1  0  0  0  0
 18 23  2  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
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08066

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=CNN=C1C1=NC2=C(N1)C=CC=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)

> <INCHI_KEY>
FPKSFXFWECAIBR-UHFFFAOYSA-N

> <FORMULA>
C17H13N5O

> <MOLECULAR_WEIGHT>
303.318

> <EXACT_MASS>
303.112010063

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00045947104192268053

> <JCHEM_AVERAGE_POLARIZABILITY>
32.01277095380627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]benzamide

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.066193371666666

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.0639778492549

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.952005578964089

> <JCHEM_PKA_STRONGEST_BASIC>
3.8177774449280353

> <JCHEM_POLAR_SURFACE_AREA>
86.46000000000001

> <JCHEM_REFRACTIVITY>
98.91900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08066

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE

$$$$