179849
  -OEChem-10261720093D

 30 32  0     1  0  0  0  0  0999 V2000
    3.6808    0.2569   -1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -1.5660    0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    2.6243    0.1923 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    0.3818    0.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2611    1.2455    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.9966    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.5013    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -1.7340    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -0.8885    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.2060    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    0.5293    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -0.8765   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912    1.2188   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -1.5525   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    0.5191   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -0.8690   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    0.8912    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    2.0866   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    1.6357    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -0.8863    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -1.6023    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -2.6369    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -2.0589   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -0.2954   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    2.3006    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    3.1780    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    3.1168    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -2.6402   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    1.0541   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -1.4240   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  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
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01756

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=C2C(=NC3=C1C([H])=C([H])C([H])=C3[H])C([H])([H])C([H])([H])C([H])(O)C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-4,8,16H,5-7H2,(H2,14,15)

> <INCHI_KEY>
PYCYYSWVRAEADT-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O

> <MOLECULAR_WEIGHT>
214.268

> <EXACT_MASS>
214.110613079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.658207975085123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-amino-1,2,3,4-tetrahydroacridin-2-ol

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.241426158

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.10761305346583

> <JCHEM_PKA_STRONGEST_BASIC>
8.901295982399537

> <JCHEM_POLAR_SURFACE_AREA>
59.14

> <JCHEM_REFRACTIVITY>
63.40760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-amino-1,2,3,4-tetrahydroacridin-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$