5587
  -OEChem-10051719233D

 40 41  0     1  0  0  0  0  0999 V2000
    0.2815    0.1855    0.5368 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.3499    2.2144    0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -2.1329    1.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    1.2790    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    1.1288    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    0.4878    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.1444    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    0.6584    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    2.2243   -1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    2.0834    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    1.9168    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -0.4448    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.3875   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    2.0749   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -0.2868   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -2.7013   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    0.9731   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -3.3974    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -3.7313   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    1.3252   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    2.2393    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    1.1633    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.1610    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    1.4032    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -0.2836    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    2.6101   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    1.2368   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    2.9125   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325    2.9292    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    1.1573    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    2.0975    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    2.7829    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -1.4306    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -0.6110   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    3.0559   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -1.1445   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -2.9234   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510    1.0962   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -4.1637    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -4.7630   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00792

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

> <INCHI_KEY>
UFLGIAIHIAPJJC-UHFFFAOYSA-N

> <FORMULA>
C16H21N3

> <MOLECULAR_WEIGHT>
255.358

> <EXACT_MASS>
255.173547687

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.003316349233994

> <JCHEM_AVERAGE_POLARIZABILITY>
29.85502962519202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-N-[2-(dimethylamino)ethyl]pyridin-2-amine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.2011924173333335

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763974495872407

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
81.27490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$