89594
  -OEChem-10051719093D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.7023   -0.7962   -0.0339 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2968   -0.7091    1.2171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    0.3095   -0.5713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4955    1.5824    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    1.0984    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -0.2382    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    0.1544   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -1.9503   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569    0.7025   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -0.5357    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.5451   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.1627    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.3665   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.2456   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    2.1528    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    0.9650    1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    1.8029    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -0.8662    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -0.0880   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -2.7460   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -2.3668   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -1.7036   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    1.2544   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -0.9778    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.9638   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -0.3134    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00184

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC[C@H]1C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

> <INCHI_KEY>
SNICXCGAKADSCV-JTQLQIEISA-N

> <FORMULA>
C10H14N2

> <MOLECULAR_WEIGHT>
162.2316

> <EXACT_MASS>
162.115698458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9744826745286677

> <JCHEM_AVERAGE_POLARIZABILITY>
18.589098097139342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.1625346926666664

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.57718555213823

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
49.655

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$