11226
  -OEChem-10061700263D

 56 58  0     1  0  0  0  0  0999 V2000
    3.4840    1.5244    0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    2.1709   -1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214   -0.3410   -2.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    0.7826   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.0516   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    0.1025    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.1177   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246    1.0911    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    0.8635   -1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -1.0579   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    1.6853   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    1.3757   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    1.3369   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -1.1981   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -1.9162    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -0.0935   -1.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8377   -2.2042   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -2.9222    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -0.3549   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -3.0661   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    2.7390    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -0.8217    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8004   -0.1223   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    2.7523    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -1.0629    2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174   -0.3634    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -0.8337    2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    0.3528    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.8852    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -1.1427   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    0.0007   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    1.0084    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.1204    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    1.8892   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    0.5580   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    1.6416    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    2.7278   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    2.0379   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    1.5289   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -0.5344   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -1.8450    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.8244   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.3153   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -3.5921    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -3.8486   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    3.5945    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    2.7953   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -1.2727   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -1.0190    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2572    0.2591   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    2.6777    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    3.6691    2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    1.8915    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6861   -0.1815    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6971   -1.0212    2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
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  8 33  1  0  0  0  0
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 27 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13605

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1(CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3

> <INCHI_KEY>
IPOPQVVNCFQFRK-UHFFFAOYSA-N

> <FORMULA>
C23H29NO3

> <MOLECULAR_WEIGHT>
367.489

> <EXACT_MASS>
367.214743798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.904732477419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-(3-hydroxy-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.6098983103333335

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.443496991163396

> <JCHEM_PKA_STRONGEST_BASIC>
8.618753930366063

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
107.92420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenoperidine

> <JCHEM_VEBER_RULE>
0

$$$$