2564
  -OEChem-10051719223D

 39 40  0     1  0  0  0  0  0999 V2000
   -5.8219    1.6299   -0.3909 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    1.0270    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    1.4385   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.5946   -1.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    0.0809    0.6342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1254    0.6881    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    1.7375   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    0.4725    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -1.3350    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.1294    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    1.1637   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -2.2300    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    1.3780    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612    2.4408   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    0.4891    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    1.5236   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    1.1864   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -3.5197    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -2.8583   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -3.8479   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.1691    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    0.6515    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -0.2828   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    1.7501   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    2.7338   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -0.4145    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    1.4266   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.9646    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    0.4671    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    2.2535    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957    1.3249    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213    2.1873   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    3.4453   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    2.4704   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    0.2192    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    2.0642   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -4.2675    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -3.0631   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -4.8467   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00748

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3

> <INCHI_KEY>
OJFSXZCBGQGRNV-UHFFFAOYSA-N

> <FORMULA>
C16H19ClN2O

> <MOLECULAR_WEIGHT>
290.788

> <EXACT_MASS>
290.118590947

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9868058920845939

> <JCHEM_AVERAGE_POLARIZABILITY>
31.699436427866196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2719406193333334

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867034608008378

> <JCHEM_POLAR_SURFACE_AREA>
25.36

> <JCHEM_REFRACTIVITY>
82.12780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$