3917
  -OEChem-03232115223D

 26 26  0     1  0  0  0  0  0999 V2000
    1.9802    0.1708   -1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    2.0718    0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065   -0.3119    0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    0.3448    0.1505 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -0.3935   -0.5600 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5770    0.3840    0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2688   -0.3679   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -0.1971    1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    0.8512   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -1.5644   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    0.8746    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -1.5410    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -0.3215    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -1.4311   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    1.4408    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    0.3337    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -0.1022    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.2584    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.7850   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -2.5199   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    0.7017   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.6221    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -2.4762    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    1.1157   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    2.7894   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033    0.6139    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  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  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03314

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
GEFQWZLICWMTKF-UHFFFAOYSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.207

> <EXACT_MASS>
183.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9835041754752597

> <JCHEM_AVERAGE_POLARIZABILITY>
18.915611021080725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.3926740433633575

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.644189234168069

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.634195892778244

> <JCHEM_PKA_STRONGEST_BASIC>
8.955819334444788

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
48.8745

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α methylnoradrenaline

> <JCHEM_VEBER_RULE>
0

$$$$