61119
  -OEChem-10051719363D

 45 46  0     1  0  0  0  0  0999 V2000
   -0.3550    0.9916    0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    2.1358   -0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -0.5083   -0.9580 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2554   -0.1799   -0.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1800   -1.2653    0.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7997    0.2024   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -0.8271    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.5838   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -1.5963    1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -0.6455   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -0.1654   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -2.7380    2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -1.2669   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.4446    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    2.0845    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.6908   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -0.8684    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    3.2225    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -1.4914   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    4.4672    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -2.1846   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -0.6641   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    0.9872   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -1.6481    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    0.0259    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    1.5132   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    0.7846   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.7228    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.9216    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    0.0271   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319    0.7200   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129   -0.9998   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.4299    2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -3.5843    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -3.0977    3.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169   -1.4775   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    0.0307    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -2.1822   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -0.7151    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    3.4532    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    2.8960    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -1.8230   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    4.8212   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    5.2717    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    4.2663    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
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 12 35  1  0  0  0  0
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 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
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 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
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 20 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01499

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@H]1CN(C)CC[C@]1(OC(=O)CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1

> <INCHI_KEY>
ODEGQXRCQDVXSJ-WMLDXEAASA-N

> <FORMULA>
C17H25NO2

> <MOLECULAR_WEIGHT>
275.3859

> <EXACT_MASS>
275.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9922071484514998

> <JCHEM_AVERAGE_POLARIZABILITY>
31.697630425895873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-4-yl propanoate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.2220243709999985

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.104905948490142

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
81.0104

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$