9882189
  -OEChem-09141821133D

 44 46  0     1  0  0  0  0  0999 V2000
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   -3.3614   -1.5645   -0.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -1.1057   -0.1445 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1626   -0.1758    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -2.3447    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -0.5634    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -1.7564    2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    1.3109    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -0.5216    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    1.8109   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -0.4086    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    2.1661    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -0.9479   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -1.9576   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -1.0608   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    3.1645   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552   -0.7208    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    3.5196    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -1.2604   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    4.0187   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -1.1468   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -1.3250   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -2.9281    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -3.0359    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    0.3403   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -0.2639    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.6321    2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -2.3703    2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    1.1692   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.0648    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    1.8130    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -1.0380   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -2.5719   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -1.0956   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -2.5944   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -1.8348   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306   -0.1789   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -0.7946    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.5523   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -0.6288    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    4.1849    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -1.5889   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    5.0722   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -1.3884   -1.0191 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
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
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  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
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 17 21  2  0  0  0  0
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 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05592

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC1CCOC1(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3

> <INCHI_KEY>
BOTHKNZTGGXFEQ-UHFFFAOYSA-N

> <FORMULA>
C19H23NO

> <MOLECULAR_WEIGHT>
281.399

> <EXACT_MASS>
281.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.570296203646876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2,2-diphenyloxolan-3-yl)methyl]dimethylamine

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.5027067856666667

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.544806989377777

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
87.56780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2,2-diphenyloxolan-3-yl)methyl]dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$