C4E
  Mrv0541 02241213292D          

 16 18  0  0  0  0            999 V2000
   -0.1012    0.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -1.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -1.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07524

> <DATABASE_NAME>
drugbank

> <SMILES>
N(C1=CNC2=NC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)

> <INCHI_KEY>
CQFGXDQUQWRXLE-UHFFFAOYSA-N

> <FORMULA>
C13H11N3

> <MOLECULAR_WEIGHT>
209.2465

> <EXACT_MASS>
209.095297367

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001716227948726974

> <JCHEM_AVERAGE_POLARIZABILITY>
22.806817109152213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.661723212333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.97386683354206

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.40541704521756

> <JCHEM_PKA_STRONGEST_BASIC>
3.234650394956043

> <JCHEM_POLAR_SURFACE_AREA>
40.71

> <JCHEM_REFRACTIVITY>
63.4264

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07524

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine

$$$$