1669
  -OEChem-04301912073D

 25 25  0     0  0  0  0  0  0999 V2000
   -2.2311    1.4233   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -1.1051    0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    0.6928    0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.0774   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -0.3458   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    0.4068    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273    0.6724   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -1.6149    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    0.4214   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -0.8478    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -1.8658    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094    2.2402    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -0.9855   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    0.6694   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -0.3502    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    1.3139    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.6638   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -2.4159    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -2.8589    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161    1.3950   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -0.1428   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -2.0335    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    2.7600    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    1.6375    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    2.9857    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02440

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC(CCN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3

> <INCHI_KEY>
DIVQKHQLANKJQO-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.205

> <EXACT_MASS>
167.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.214012386605404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.5270476997828332

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.389796021053263

> <JCHEM_PKA_STRONGEST_BASIC>
9.642266949651177

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
47.7305

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytyramine

> <JCHEM_VEBER_RULE>
0

$$$$