Mrv0541 09111222022D          

 14 13  0  0  1  0            999 V2000
    1.7587    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442    1.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    1.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3847    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -2.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001484

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNC[C@H](O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H/t9-;/m0./s1

> <INCHI_KEY>
ATADHKWKHYVBTJ-FVGYRXGTSA-N

> <FORMULA>
C9H14ClNO3

> <MOLECULAR_WEIGHT>
219.665

> <EXACT_MASS>
219.066221026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9836706984334503

> <JCHEM_AVERAGE_POLARIZABILITY>
18.825768533975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.42952928501713206

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001484

> <NAME>
Epinephrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00668

> <DRUG_NAME>
Epinephrine

> <CAS_NUMBER>
55-31-2

> <UNII>
WBB047OO38

$$$$