2366
  -OEChem-10051720503D

 22 22  0     0  0  0  0  0  0999 V2000
    3.3152    0.0165    0.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -1.1976    0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    0.0275    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    0.0318   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    0.0158    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    1.2182    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -0.0251   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369    1.1724   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.2025   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -0.0571   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.8952    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.8579    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.9246   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.8426   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -0.7993    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.1727    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.9294   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873   -0.0244   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    0.8540   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    2.0929   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -2.1861   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -0.1169   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06698

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3

> <INCHI_KEY>
UUQMNUMQCIQDMZ-UHFFFAOYSA-N

> <FORMULA>
C8H12N2

> <MOLECULAR_WEIGHT>
136.1943

> <EXACT_MASS>
136.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990495844843749

> <JCHEM_AVERAGE_POLARIZABILITY>
15.847728326464626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl[2-(pyridin-2-yl)ethyl]amine

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.6324068453333336

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.769621036671913

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
41.326299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$