12162152
  -OEChem-10051721593D

 42 42  0     1  0  0  0  0  0999 V2000
   -3.0324   -1.4725    0.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    2.2009   -2.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    0.8558    0.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2317    0.2039    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    1.9048    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -0.8556   -0.4826 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2386   -0.2423    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    2.6112    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    2.9783    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -0.2114   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.6047   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -0.4056   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.9918    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -0.4682    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -2.1496    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -1.3961   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -1.9822    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588   -2.1843   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    1.0200    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -0.2064    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    1.3707    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -1.6511   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    3.2303    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.8971    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    3.2684    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    2.5438    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    3.5384    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    3.7012    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    0.7910   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -0.8294   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -0.1895   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    0.1766   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -0.8573    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    0.0340   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    0.2853    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -0.9739    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -2.8008    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -1.4736    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -2.8051    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -1.5543   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -2.5970    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -2.9557   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08944

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)[C@@](C[C@H](C)N(C)C)(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3/t14-,16+/m0/s1

> <INCHI_KEY>
WFLSCFISQHLEED-GOEBONIOSA-N

> <FORMULA>
C16H24N2

> <MOLECULAR_WEIGHT>
244.382

> <EXACT_MASS>
244.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.30550421534086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S)-4-(dimethylamino)-2-phenyl-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.6327429209999997

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.72951902017234

> <JCHEM_POLAR_SURFACE_AREA>
27.03

> <JCHEM_REFRACTIVITY>
77.24530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-4-(dimethylamino)-2-isopropyl-2-phenylpentanenitrile

> <JCHEM_VEBER_RULE>
1

$$$$