115008035
  -OEChem-10261720103D

 30 32  0     0  0  0  0  0  0999 V2000
    2.5409    2.4868   -0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    1.3724   -0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -2.7942    0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -0.1877   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -1.1731    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    1.1455    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -0.5660   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.7733   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    0.8112   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -1.3848    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -0.8289    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    0.5737   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -1.6339    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    1.1289   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -1.0536    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.3303   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009   -0.0269   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -0.6098   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -2.0176   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768   -1.5458    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    0.9891    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    1.8291    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    2.6393    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    2.1391   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -2.7182    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -3.4268    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -3.2010    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997   -1.6780    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    0.7781   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    2.6986   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01757

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=C2C(=NC3=C1C([H])=C([H])C([H])=C3O)C([H])([H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h3,5,7,16H,1-2,4,6H2,(H2,14,15)

> <INCHI_KEY>
XEUVIAIVRAPEEH-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O

> <MOLECULAR_WEIGHT>
214.268

> <EXACT_MASS>
214.110613079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.71972754960055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-amino-5,6,7,8-tetrahydroacridin-4-ol

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
0.7813582903050517

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.688787143932978

> <JCHEM_PKA_STRONGEST_BASIC>
10.928823913440384

> <JCHEM_POLAR_SURFACE_AREA>
59.14

> <JCHEM_REFRACTIVITY>
63.719

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-amino-5,6,7,8-tetrahydroacridin-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$