25295
  -OEChem-10051721283D

 40 41  0     1  0  0  0  0  0999 V2000
   -5.7558    0.7334   -1.2834 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.1547    0.5896 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.4787    2.4152   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -2.1700    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    1.3154    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    1.2595    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.3526    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.1421    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.4483    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    2.4575   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    2.3740    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    1.6884    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -0.7049    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -1.3126   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    1.7770   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -0.6164   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -2.5929   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435    0.6246   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -3.4000    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -3.6619   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    1.3793   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    2.2356    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    1.2680    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    0.3330    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077    1.2667    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -0.4445    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    2.7819   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    1.4977   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    3.2087   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    3.2701   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034    1.4937   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    2.3642    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937    2.5932    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -1.6769    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021   -0.5053   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    2.7506   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -1.5228   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -2.7586   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -4.1992    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -4.6686   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08800

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3

> <INCHI_KEY>
ICKFFNBDFNZJSX-UHFFFAOYSA-N

> <FORMULA>
C16H20ClN3

> <MOLECULAR_WEIGHT>
289.803

> <EXACT_MASS>
289.134575362

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.00331634354511

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25395283921345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.8052370936666664

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763974494958228

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
86.07970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$