2031
  -OEChem-05212123383D

 48 49  0     0  0  0  0  0  0999 V2000
    1.0242    0.2549   -0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    1.8826    0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    0.6075   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    0.0271   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    0.1755   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    0.6521    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -0.1569   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    0.8434    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    0.9165   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -1.2997   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    0.8789    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    1.3084    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051   -0.2137   -2.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.6206    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -2.1671   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    1.8602   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -1.7227    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    1.2992    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366   -3.5183   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    2.5389   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -3.0739    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    2.2583    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -3.9717    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    0.0286   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -1.0191   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    0.2153   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    1.2840    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938   -0.3441    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479    0.3296   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -1.1762   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    1.8789   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    0.8346    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456    0.6550    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    2.2521    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    1.5379    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.9134   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    0.7735   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585   -0.5694   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -0.0998    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -1.8224   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140    2.0876   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -1.0440    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169    1.0851    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -4.2173   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    3.2866   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -3.4267    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    2.7877    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -5.0236    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
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 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15795

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3

> <INCHI_KEY>
JGOAIQNSOGZNBX-UHFFFAOYSA-N

> <FORMULA>
C20H25NO2

> <MOLECULAR_WEIGHT>
311.425

> <EXACT_MASS>
311.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999989086683

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40291794738966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 2,2-diphenylacetate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.165938843999999

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962043212759166

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
94.32050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adiphenine

> <JCHEM_VEBER_RULE>
1

$$$$