24748050
  -OEChem-10051721003D

 27 27  0     0  0  0  0  0  0999 V2000
    3.0072    1.1484   -0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721   -0.7278   -0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    0.3282    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441    0.0404    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -0.4015    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -0.6715    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.4836    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    0.8682   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    1.5980   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -0.4747   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    1.8680   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820   -2.0921   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    0.9479    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.6936    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -1.6616    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -1.0906    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -2.2796    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    2.3848   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -1.3995   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.2590   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331    2.8614   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -2.5175   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -2.8938   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -1.3493   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -1.1231   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -1.4317    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    2.0746   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07346

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$