179850
  -OEChem-10261720093D

 30 32  0     1  0  0  0  0  0999 V2000
   -2.4690   -2.4417   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -1.3766    0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569    2.7799   -0.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -0.3519   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558    1.0340    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -1.2389    0.2375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1757    1.7164   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    0.8237    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -0.5630    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    1.3720   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    0.5506   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -0.8373    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    1.0812   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -1.6568    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    0.2398   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -1.1316    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262   -0.8192    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084   -0.2745   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    0.9483    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    1.6470    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -1.5145    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    2.6084    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    2.0403   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -2.8497   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    2.1426   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    3.2203   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522    3.3678   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -2.7348    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    0.6521   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -1.7964    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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
  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  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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>
DBMET01755

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=C2C(=NC3=C1C([H])=C([H])C([H])=C3[H])C([H])(O)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/h1-2,4,6,11,16H,3,5,7H2,(H2,14,15)

> <INCHI_KEY>
BISIFJGUTDFVFR-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O

> <MOLECULAR_WEIGHT>
214.268

> <EXACT_MASS>
214.110613079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.511922483345774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.7570787643333332

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.84346713508058

> <JCHEM_PKA_STRONGEST_BASIC>
8.16182101422126

> <JCHEM_POLAR_SURFACE_AREA>
59.14

> <JCHEM_REFRACTIVITY>
63.23030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$