15723
  -OEChem-12181919013D

 41 43  0     0  0  0  0  0  0999 V2000
    0.3341   -0.1807   -1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -1.8026    0.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -0.5749    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -0.0422   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -2.0668   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    0.2144   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951   -2.5771    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -0.3861    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    1.4459   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.8279   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    1.7759    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -0.9435   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.3727   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.3766    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    3.1245    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   -1.6558   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    3.7213   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -2.0891    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    4.0972    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -2.2286    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -0.4548    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -2.2475   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.6858    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.2429    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    0.2355   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -2.5528    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -3.6244    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    0.1599    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -0.2621    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -2.1658    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.5470   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    1.0744    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229   -0.4953   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    2.1212   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -1.2729    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    3.4180    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -1.7608   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    4.4795   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -2.5315    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    5.1472    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803   -2.7816    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02935

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(C1CCNCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2

> <INCHI_KEY>
ZMISODWVFHHWNR-UHFFFAOYSA-N

> <FORMULA>
C18H21NO

> <MOLECULAR_WEIGHT>
267.372

> <EXACT_MASS>
267.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990982283011717

> <JCHEM_AVERAGE_POLARIZABILITY>
30.59455178521684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenyl(piperidin-4-yl)methanol

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.8795442826666666

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.219389687581298

> <JCHEM_PKA_STRONGEST_BASIC>
10.044802739817703

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
82.22170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azacyclonol

> <JCHEM_VEBER_RULE>
1

$$$$