178052
  -OEChem-10051720473D

 30 31  0     1  0  0  0  0  0999 V2000
   -0.0608    0.0935    0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -1.0220    0.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    0.7719   -0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -0.1226    0.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3845    1.0238   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    0.9746   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009   -0.5129   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -0.8377    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -0.1186    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    0.9301    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -1.4079    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    2.3363    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -1.6109   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.4978   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    0.2886    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.9912    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.8606   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    1.4393   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.4841   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -0.9718   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -0.7333   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -1.9809    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.6469    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -1.2696   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -2.2822    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    2.4624    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    2.5977   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    3.0420    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -2.6092   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.6024   -1.1630 H   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
  2 22  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  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  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
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YRVIKLBSVVNSHF-JTQLQIEISA-N/SDF?record_type=3d

> <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

$$$$