2562
  -OEChem-04251815383D

 55 56  0     0  0  0  0  0  0999 V2000
    1.2173   -1.4161    0.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -1.8040    1.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -1.3574    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077   -0.0619   -0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.0672   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -0.4899   -1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869    0.0991    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -1.3924   -1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -1.0112   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    1.1783    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -1.1965    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    1.4509   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    2.0481    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    2.5917   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    3.1887    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -2.4658    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.4605    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -2.5841    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -0.0666    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -1.4035   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470    1.2400   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -1.1234    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    2.3611   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1030   -1.1783   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -1.0116   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.3870   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    1.0670   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    0.0510    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -2.4454   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778   -1.2719   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198   -0.6755   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -1.8802    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.7896   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    1.8565    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    2.8013   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    3.8633    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -3.4099    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -2.2150    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    4.3474    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -2.7840   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -3.4019    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.1558    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    0.6875   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.6135   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -2.2292    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5199    1.2728   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.4474    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7917   -1.0157    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -2.1103    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    3.2738   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    2.1297   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5995   -2.1097   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0668   -1.1632   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7456   -0.3625   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
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  9 32  1  0  0  0  0
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 24 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11186

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3

> <INCHI_KEY>
CFJMRBQWBDQYMK-UHFFFAOYSA-N

> <FORMULA>
C20H31NO3

> <MOLECULAR_WEIGHT>
333.472

> <EXACT_MASS>
333.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.254159306129104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.966585092333333

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414820687956592

> <JCHEM_POLAR_SURFACE_AREA>
38.769999999999996

> <JCHEM_REFRACTIVITY>
97.16980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentoxyverine

> <JCHEM_VEBER_RULE>
0

$$$$