N5B
  Mrv0541 02231216212D          

 17 19  0  0  0  0            999 V2000
    1.1651   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -0.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    0.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -0.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582    1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    1.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    2.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02647

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=CC(=NN1)C1CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)

> <INCHI_KEY>
LUCORKWTQSQFFU-UHFFFAOYSA-N

> <FORMULA>
C13H13N3O

> <MOLECULAR_WEIGHT>
227.2618

> <EXACT_MASS>
227.105862053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.189756042412112e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
24.78914381332084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-cyclopropyl-1H-pyrazol-5-yl)benzamide

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.3697720139999996

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.07494674968257

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67425803410297

> <JCHEM_PKA_STRONGEST_BASIC>
3.0533926114508523

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
66.52290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02647

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide

$$$$