10101
  -OEChem-08311812173D

 39 40  0     0  0  0  0  0  0999 V2000
    1.5272   -2.0326   -0.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    1.8086    1.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697    1.3562   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    0.0359   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.5752   -1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    0.7666    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    0.6007   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.7640    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    0.1804   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -1.4419    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -2.1285    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    1.4151    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    0.9374    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -0.4461   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -3.5887    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    1.0690    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -0.3145   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    0.4431   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    1.5983   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -0.0101   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    0.3494    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.8226    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -0.4096   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    1.0896   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    1.3535    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698   -0.2566    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -2.0555    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -1.6328    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    1.8972   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    0.4208    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    2.0205    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    1.4315    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093   -1.0460   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -4.0447    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -4.1541    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -3.6902    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423   -0.8031   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520    0.5416   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    2.1697    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 39  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  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
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06738

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3

> <INCHI_KEY>
ALFGKMXHOUSVAD-UHFFFAOYSA-N

> <FORMULA>
C15H21NO2

> <MOLECULAR_WEIGHT>
247.3327

> <EXACT_MASS>
247.157228921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.086664058158917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.4890444393991444

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.998204331253934

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.440829545853243

> <JCHEM_PKA_STRONGEST_BASIC>
8.08782210551258

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
73.12490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketobemidone

> <JCHEM_VEBER_RULE>
0

$$$$