184820
  -OEChem-05201911263D

 52 53  0     1  0  0  0  0  0999 V2000
    2.9837    0.1199    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113   -1.9876    0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.1026    1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -2.9630   -0.5267 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -2.0785   -0.3042 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5581   -2.7699    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -0.6745   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -3.6725    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    1.2999    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    0.0227    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -3.8573   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    1.9106    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    1.4228    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    1.0478    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    0.3107    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    3.2415    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    2.2658   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -4.5776   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    4.0846   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247    0.5892    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    0.2992   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    3.5967   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581    0.8559    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692    0.5662   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0803    0.8446   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -2.6835   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -3.7402    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509   -2.1941    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.7023   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -0.2462   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -3.4855   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -4.6544    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -3.1037    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    2.0041    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    1.7762   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -0.4861    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -0.6873   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -2.8846   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -4.4363   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    3.6572    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451   -2.8932    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.9124   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -4.7042   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -4.0080    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -5.5696    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    0.6028    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    0.0851   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    5.1222   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    4.2548   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675    1.0731    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981    0.5577   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1185    1.0526   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15410

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCNC[C@H](O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m0/s1

> <INCHI_KEY>
JWHAUXFOSRPERK-SFHVURJKSA-N

> <FORMULA>
C21H27NO3

> <MOLECULAR_WEIGHT>
341.451

> <EXACT_MASS>
341.199093733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.57868685142225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.5367225463333334

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.56866226680461

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086985704365283

> <JCHEM_PKA_STRONGEST_BASIC>
9.718717871129211

> <JCHEM_POLAR_SURFACE_AREA>
58.559999999999995

> <JCHEM_REFRACTIVITY>
100.20640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$