L15
  Mrv0541 02241213502D          

 15 16  0  0  0  0            999 V2000
    2.8670   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -1.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -2.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -1.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.5264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588   -0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -0.4933    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08070

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NNC=C1C1=CC=C(CCN)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)

> <INCHI_KEY>
ILTOXASLQDKYJW-UHFFFAOYSA-N

> <FORMULA>
C12H15N3

> <MOLECULAR_WEIGHT>
201.2676

> <EXACT_MASS>
201.126597495

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9984853259760581

> <JCHEM_AVERAGE_POLARIZABILITY>
23.158177306937308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]ethan-1-amine

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.4704549799999995

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.437929645315327

> <JCHEM_PKA_STRONGEST_BASIC>
9.769861431263534

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
62.70150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08070

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE

$$$$