838
  -OEChem-04301912293D

 26 26  0     1  0  0  0  0  0999 V2000
    1.8087   -0.5054    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    2.1346    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    0.0053   -0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.0202   -0.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.7240    0.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0712   -0.5278    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.2275   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    0.7239    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -1.5964   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    0.9073    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -1.4129   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -0.1611   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    0.9089   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -1.7613    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.2694   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    0.0754   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    1.5633    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -2.5777   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -0.9477   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -2.2539   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -0.6145    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    1.9596   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    0.7264   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    0.7398   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    2.0796    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704   -0.8403   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02444

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3

> <INCHI_KEY>
UCTWMZQNUQWSLP-UHFFFAOYSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.2044

> <EXACT_MASS>
183.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.89293203095341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.42952928501713206

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652804138341846

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694259402931468

> <JCHEM_PKA_STRONGEST_BASIC>
8.912171883219303

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
49.23029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytyramine

> <JCHEM_VEBER_RULE>
0

$$$$