9865375
  -OEChem-10051722323D

 60 63  0     1  0  0  0  0  0999 V2000
    2.8242    0.3970    0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674   -2.4165    1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.9370   -0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -3.3479    1.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -2.7274   -0.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8084   -1.6905   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -1.1713    0.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1405    1.6214    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.1917    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    2.6850    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    2.1766    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    3.1540    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    2.7996    2.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -2.2452   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -0.2127   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -2.3570    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.1338    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -0.6904    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    1.1637   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -2.9161   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -1.3600   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -2.4728   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    1.4877   -1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    2.0952    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    2.7647   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    3.3721    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    3.7069   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    3.1227   -3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -1.6764   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -3.6081   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -0.8672   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -2.1822   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -0.6525    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    1.5147   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -4.1550    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   -2.4842    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    2.3094   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    3.5263   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    1.4108    2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    2.9550    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    4.2277    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    2.6366    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    3.6773    3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    2.0788    3.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248   -0.1220    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -0.5951   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -4.1657    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.6103    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -3.7843   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -3.0412   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    0.7587   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    1.8442    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805    4.1051    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    4.7043   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    2.8522   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    4.1961   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    2.6017   -3.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -1.2015   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -2.7081   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -1.6232   -2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11650

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1OC1CCCC1)[C@H]1CNC(=O)[C@H](CC2=CC(C)=CC=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1

> <INCHI_KEY>
ABEJDMOBAFLQNJ-NHCUHLMSSA-N

> <FORMULA>
C25H31NO3

> <MOLECULAR_WEIGHT>
393.527

> <EXACT_MASS>
393.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.04701146868183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5S)-5-[3-(cyclopentyloxy)-4-methoxyphenyl]-3-[(3-methylphenyl)methyl]piperidin-2-one

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.037875806333334

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.48239437970281

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4698557691679461

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
115.07679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5S)-5-[3-(cyclopentyloxy)-4-methoxyphenyl]-3-[(3-methylphenyl)methyl]piperidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$