4919
  -OEChem-10051719143D

 50 52  0     1  0  0  0  0  0999 V2000
    1.3272    0.2523   -2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -0.4353   -0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    1.2368    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.0317   -0.7524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6491    1.3641    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    2.5225   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -0.0223   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    2.5935    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    3.7501    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    3.8682    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -0.4232    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -1.3168   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681   -0.8394    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    0.8863   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -0.4102    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    0.7215   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -1.4939    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -2.2984   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -2.7222    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -3.5268   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -3.7386    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.1335    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    1.4522   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    0.4910    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    2.4979   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    2.6851   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    0.8953   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -0.7794   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    2.6882    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    2.4633    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    3.6880    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    4.6543   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    4.7182    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    4.0755   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    0.2596    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -1.4308    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -1.9167    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -0.3116    1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    1.6668    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.1786   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618   -0.0847    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7973   -1.2374    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753    0.4424   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5356    1.6473   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.8518   -2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.7432    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -2.1645   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -2.8900    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -4.3201   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -4.6959    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 45  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
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 21 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00387

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2

> <INCHI_KEY>
WYDUSKDSKCASEF-UHFFFAOYSA-N

> <FORMULA>
C19H29NO

> <MOLECULAR_WEIGHT>
287.4397

> <EXACT_MASS>
287.224914555

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9964384567304345

> <JCHEM_AVERAGE_POLARIZABILITY>
34.43468309794552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.7881168286666655

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.84003582995925

> <JCHEM_PKA_STRONGEST_BASIC>
9.44682993882947

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
88.60420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$