69046
  -OEChem-04122116093D

 36 38  0     0  0  0  0  0  0999 V2000
   -4.6190   -2.6919   -0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158   -2.2236   -0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    1.9511   -0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    0.2922    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -0.5249    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -0.3730    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044    1.7696    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.4068    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -1.2863    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -1.3236   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -0.0810   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    2.7144    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791   -1.1452    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -1.9078    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -2.0618   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -0.7027   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -1.9726   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -1.6160   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    4.0330    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    3.2451   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    4.3119   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.3440    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    0.2367    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -1.5266    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -1.4026   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569    0.6134   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    2.4816    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.0663    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976   -2.6181    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -2.7018   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -0.4740   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435    4.8418    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    3.4090   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    5.3322   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -2.5091    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -2.8230    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 35  1  0  0  0  0
  2 18  1  0  0  0  0
  2 36  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 25  1  0  0  0  0
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 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14232

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H

> <INCHI_KEY>
LJROKJGQSPMTKB-UHFFFAOYSA-N

> <FORMULA>
C18H15NO2

> <MOLECULAR_WEIGHT>
277.323

> <EXACT_MASS>
277.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999183570648688

> <JCHEM_AVERAGE_POLARIZABILITY>
29.86484863416162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-hydroxyphenyl)(pyridin-2-yl)methyl]phenol

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.790942985333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.175956553848788

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.565868294779017

> <JCHEM_PKA_STRONGEST_BASIC>
4.088048087001041

> <JCHEM_POLAR_SURFACE_AREA>
53.35000000000001

> <JCHEM_REFRACTIVITY>
81.84580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deacetylbisacodyl

> <JCHEM_VEBER_RULE>
0

$$$$