445892
  -OEChem-02152010353D

 27 27  0     1  0  0  0  0  0999 V2000
    2.8108   -1.8864   -0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.3047   -0.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    0.2433    0.5929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0205    0.3284    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.5951    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -0.8331    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    0.5390   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -0.4315   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    1.5659    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -0.7546   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    1.6445    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    0.4843   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.2573    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -1.6690    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.4318    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -0.3190    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -1.7995    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    0.5399   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    1.5751   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    0.1517   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.7117   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    0.5012    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -1.2403    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    2.4767    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    2.6090    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    0.5519   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -2.6508   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04556

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](N(C)C)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1

> <INCHI_KEY>
GQZXRLWUYONVCP-QMMMGPOBSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.2322

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.967939826745644

> <JCHEM_AVERAGE_POLARIZABILITY>
18.83512311943184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-1-(dimethylamino)ethyl]phenol

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.7180227350337502

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50008568443884

> <JCHEM_PKA_STRONGEST_BASIC>
8.538134173171239

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
51.0004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <JCHEM_VEBER_RULE>
1

$$$$