91694
  -OEChem-10051722523D

 51 52  0     1  0  0  0  0  0999 V2000
    3.3753   -0.0759    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594   -0.7073    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -1.6897   -0.2416 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0761    0.7175   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.7509    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    1.3453   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    1.3797    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711    2.1883   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -2.3364    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -2.7985   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -1.4574    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    1.0225   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.1550    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.6033    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -1.5216   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.2082    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -0.7100   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445    2.5335    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320    0.7244    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    0.8747   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.0625    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -1.2635    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -1.1735   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    1.5039   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    0.1035   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409    0.1322    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    1.5412    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    0.5547   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    1.9683   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267    2.0259    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.5910    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.5420   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    3.0760   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -2.6485    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -3.2673   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -2.3925   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -3.4982   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -3.3686    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -0.5591    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.1903   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    0.8711    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -0.7912   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    3.1731   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    2.7834    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    2.8036   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985    0.9272    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338    1.3412    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407   -0.3274    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    1.5422   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    1.1340   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -0.1461   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
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 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12728

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3

> <INCHI_KEY>
MGNFYQILYYYUBS-UHFFFAOYSA-N

> <FORMULA>
C19H31N

> <MOLECULAR_WEIGHT>
273.464

> <EXACT_MASS>
273.245650002

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.268457405858214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(4-tert-butylphenyl)methyl]propyl}piperidine

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
5.408267681666667

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.082402122401763

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
89.2362

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenpropidin

> <JCHEM_VEBER_RULE>
1

$$$$