AEH
  Mrv0541 02241213222D          

 12 12  0  0  0  0            999 V2000
   -1.6789    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    0.3609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -1.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07346

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC(CCN)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3

> <INCHI_KEY>
LDAFQVRTSOETPE-UHFFFAOYSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.2322

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978193026967259

> <JCHEM_AVERAGE_POLARIZABILITY>
19.280701155087627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethyl)-2-ethylphenol

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.7144964418780095

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.63554392109155

> <JCHEM_PKA_STRONGEST_BASIC>
9.738266626874958

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
50.9095

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07346

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-aminoethyl)-2-ethylphenol

$$$$