3045406
  -OEChem-08272015563D

 46 47  0     1  0  0  0  0  0999 V2000
    6.1501   -0.4427    0.9553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -1.3715   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -1.2482    0.4228 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -0.3108   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7365   -1.3799   -0.5026 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8182   -0.3449   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    0.9963   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -1.1999    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -0.6241   -2.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -2.6924   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.6275   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.3474    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    1.3374    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    1.8452   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    0.0489   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   -1.6471    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    0.5974   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -1.3775    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999    2.5273    1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    3.0353   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972   -0.4052    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    3.3762    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -0.5829   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -0.2985    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -2.0237    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519   -1.6257   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    0.0724   -2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.5918   -2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -3.5434   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -2.8357   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -2.7497   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    1.4176   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168   -2.1214    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    0.6875    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523    1.6295   -2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    0.3303   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489    0.8513    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    0.0029   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170   -2.6473    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773   -1.7039    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -0.9481    2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    1.3617   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -2.1647    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    2.7921    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    3.6975   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    4.3026    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  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 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  2  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
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 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
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 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15790

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CN(C)C)OC(C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3

> <INCHI_KEY>
WILANEPAIMJUCP-UHFFFAOYSA-N

> <FORMULA>
C19H24ClNO

> <MOLECULAR_WEIGHT>
317.86

> <EXACT_MASS>
317.1546421

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9921200312356855

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61104904868081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[1-(4-chlorophenyl)-1-phenylethoxy]propyl}dimethylamine

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.814384026

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.100039722293221

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
93.9898

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

$$$$