L12
  Mrv0541 02231215512D          

 17 19  0  0  0  0            999 V2000
    0.1345    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -2.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    1.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  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
  8  9  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01953

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CC1=CC=NC=C1)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2

> <INCHI_KEY>
UUEYCHLWAOBOHG-UHFFFAOYSA-N

> <FORMULA>
C15H14N2

> <MOLECULAR_WEIGHT>
222.2851

> <EXACT_MASS>
222.115698458

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04483046246756782

> <JCHEM_AVERAGE_POLARIZABILITY>
25.20525010022263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(pyridin-4-yl)ethyl]-1H-indole

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.390698074

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.278549459301434

> <JCHEM_PKA_STRONGEST_BASIC>
5.671492756174717

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
69.32580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01953

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01988

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor of P38 Kinase

$$$$