668
  Mrv0541 02231214552D          

 13 13  0  0  1  0            999 V2000
    2.8075    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    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
  4 13  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>
DB00668

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC[C@H](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/t9-/m0/s1

> <INCHI_KEY>
InChIKey=UCTWMZQNUQWSLP-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.03570370907126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
183.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13NO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.42952928501713206

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MASS>
183.2044

> <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>
49.2303

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epinephrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00668

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Epinephrine

> <SYNONYMS>
(−)-adrenaline; (R)-(-)-Adnephrine; (R)-(-)-Adrenaline; (R)-(-)-Epinephrine; (R)-(-)-Epirenamine; (R)-(−)-adrenaline; Adrenalin; Adrenaline; Epinefrin; Epinefrina; Epinephrin; Epinephrinum; L-Adrenaline; levoepinephrine

> <BRANDS>
Adrenaclick; Adrenalin; Anapen; Auvi-q; Epi EZ Pen JR; EpiPen; Medihaler-Epi; Primatene; Twinject

> <SALTS>
Epinephrine bitartrate; Epinephrine chloride

$$$$