60977
  -OEChem-10051719373D

 49 51  0     0  0  0  0  0  0999 V2000
    3.2597    1.6920    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.9204   -1.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    0.8505    0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.7842    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.2368   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    1.0114    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    0.6056   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.3389    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.6246    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    0.2574    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    0.8865   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -1.4303   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -1.1004    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    1.6493   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    0.2992   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306   -2.7144   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351   -2.3845    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.1914    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    2.6432   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -0.8141   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126    0.8824    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585   -1.3571   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6958    0.3393    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0188   -0.7804   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    1.0635   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    2.3302   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    2.0919    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.6714    2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    1.0827   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -0.4667   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -0.7514    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    0.5645    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -0.8315    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    0.4294    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    0.7349   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    1.9740   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -1.1060   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -0.4842    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754   -3.3410   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   -2.7546    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -4.1903   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767    2.3971    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    3.6512   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    2.6033   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -1.2726   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703    1.7534    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3098   -2.2294   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435    0.7879    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0178   -1.2033   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  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 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 13 38  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  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  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01562

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OC1(CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3

> <INCHI_KEY>
BVURVTVDNWSNFN-UHFFFAOYSA-N

> <FORMULA>
C21H25NO2

> <MOLECULAR_WEIGHT>
323.4287

> <EXACT_MASS>
323.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9942405646241705

> <JCHEM_AVERAGE_POLARIZABILITY>
37.54567623189793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenyl-1-(2-phenylethyl)piperidin-4-yl acetate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.6107306219999993

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.237111568601499

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
96.73370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$