Mrv0541 02231218122D          

 14 15  0  0  1  0            999 V2000
    3.6703   -0.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.9398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8695    1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05458

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(OC[C@@H]2CCCN2)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3/t10-/m0/s1

> <INCHI_KEY>
YRVIKLBSVVNSHF-JTQLQIEISA-N

> <FORMULA>
C11H16N2O

> <MOLECULAR_WEIGHT>
192.2575

> <EXACT_MASS>
192.126263144

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.042490740599029

> <JCHEM_AVERAGE_POLARIZABILITY>
21.744879778595724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-{[(2S)-pyrrolidin-2-yl]methoxy}pyridine

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.8304334140000005

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.474604783454586

> <JCHEM_POLAR_SURFACE_AREA>
34.15

> <JCHEM_REFRACTIVITY>
54.8914

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05458

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pozanicline

> <SYNONYMS>
Pozanicline

$$$$