29921324
  -OEChem-12102018193D

 57 60  0     1  0  0  0  0  0999 V2000
   -0.4632   -0.5834    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -0.4325    1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -1.2821    2.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    0.9211   -1.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    0.1175    1.1416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5194   -1.4404   -0.7784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7804   -1.0153    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -0.4352    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -2.0492   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    1.3024    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -0.2365   -1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411   -1.1478    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -1.1842   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -0.2745    0.6652 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7767   -0.8966   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -2.6520   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -0.7766    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -2.1571   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -3.2847   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    2.0541   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    1.2131    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    2.1521    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    1.6365   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    3.5145    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    2.9988   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    3.9378   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.4887    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -2.2068   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -1.8830    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    0.3694    2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -1.1516    2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -2.9864    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441   -2.3224   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    2.0799    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    1.7409   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    0.0463   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -0.5572   -2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5381   -1.7457    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581   -0.4063   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -1.1252   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -0.0117   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398   -0.7515   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -2.7838    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -3.1340   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -2.3708   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -2.0351   -2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -3.6985   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -4.1051   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    1.7791   -2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    2.4136   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213    2.8859   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -0.2824    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    1.8652    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.9369   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    4.2462    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    3.3289   -2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    4.9985   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 52  1  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  2  0  0  0  0
 23 54  1  0  0  0  0
 24 26  2  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16011

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CCC[C@]([H])(CN(C)C1)C2OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3/t16-,17+,20?,22-/m0/s1

> <INCHI_KEY>
ROZOEEGFKDFEFP-JLPZCGHASA-N

> <FORMULA>
C22H31NO3

> <MOLECULAR_WEIGHT>
357.494

> <EXACT_MASS>
357.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9981326826444634

> <JCHEM_AVERAGE_POLARIZABILITY>
40.28252626451912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5S)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.6193947660903083

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.542027293286802

> <JCHEM_PKA_STRONGEST_BASIC>
9.734819997872897

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
101.66430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nifekalant

> <JCHEM_VEBER_RULE>
0

$$$$