C4F
  Mrv0541 02241213292D          

 18 20  0  0  0  0            999 V2000
   -2.3408   -2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -2.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    0.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    1.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    2.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07525

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(CC2=CNC3=C2C=CC=N3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)

> <INCHI_KEY>
GHQCCHWTDLTMJT-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O

> <MOLECULAR_WEIGHT>
238.2845

> <EXACT_MASS>
238.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002426091415825528

> <JCHEM_AVERAGE_POLARIZABILITY>
25.820499778241505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.155920198333333

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083002997034644

> <JCHEM_PKA_STRONGEST_BASIC>
3.3850140167858696

> <JCHEM_POLAR_SURFACE_AREA>
37.91

> <JCHEM_REFRACTIVITY>
71.1406

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07525

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine

$$$$