5511
  -OEChem-12071713073D

 41 42  0     1  0  0  0  0  0999 V2000
    1.3081   -2.8877   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -0.1331   -0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    0.6844   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224    0.5448    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    0.9871   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    0.8431    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351    1.6580    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.4532   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -1.4225    0.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3122   -2.7266    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.7401    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -0.6417    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.4481    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255   -0.7612   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    1.4743    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.2650   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    1.3828    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    2.4787   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    0.1469   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    1.6260   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    1.4779    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -0.0771    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835    0.0545   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    1.6339   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    1.3888    2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -0.0993    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    1.7710    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019    2.6657    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    0.4686   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -0.9278   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -1.0043    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -3.2162   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -3.4333    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -2.5514    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    0.5458    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -1.6230   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    2.3377    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    0.1817   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687    2.5736   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    3.4452    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293    2.2777    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06264

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CN1CCCCC1)C(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3

> <INCHI_KEY>
FSKFPVLPFLJRQB-UHFFFAOYSA-N

> <FORMULA>
C16H23NO

> <MOLECULAR_WEIGHT>
245.366

> <EXACT_MASS>
245.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.60469875528188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.5661783586666664

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.50897187586729

> <JCHEM_PKA_STRONGEST_BASIC>
8.779166049385136

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
76.3469

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolperisone

> <JCHEM_VEBER_RULE>
1

$$$$