368
  Mrv0541 02231214382D          

 12 12  0  0  1  0            999 V2000
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00368

> <DATABASE_NAME>
drugbank

> <SMILES>
NC[C@H](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/t8-/m0/s1

> <INCHI_KEY>
InChIKey=SFLSHLFXELFNJZ-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.958808672908873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
169.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-0.6835133951859955

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MASS>
169.1778

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652756385089422

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500884650011601

> <JCHEM_PKA_STRONGEST_BASIC>
8.84847263942599

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
44.4557

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norepinephrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00368

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Norepinephrine

> <BRANDS>
Levophed

$$$$