951
  -OEChem-04301912273D

 23 23  0     1  0  0  0  0  0999 V2000
    2.3618    0.0646    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    2.0746    0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.2848   -0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    0.3263   -0.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -0.4404    0.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4989   -0.3956    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.3834   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    0.8299    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -1.5794   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    0.8715    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -1.5378   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -0.3123   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.4790    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    1.4389   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    0.0085   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    1.7602    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -2.5422   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -2.4677   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.1114    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    0.7713    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    0.8740   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    1.9156   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -1.1956   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02443

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC(O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2

> <INCHI_KEY>
SFLSHLFXELFNJZ-UHFFFAOYSA-N

> <FORMULA>
C8H11NO3

> <MOLECULAR_WEIGHT>
169.1778

> <EXACT_MASS>
169.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.88586054814469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-amino-1-hydroxyethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-0.6835133951859954

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.65275638508942

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500884650011601

> <JCHEM_PKA_STRONGEST_BASIC>
8.84847263942599

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
44.45569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytyramine

> <JCHEM_VEBER_RULE>
0

$$$$