Mrv0541 02231219202D          

 16 16  0  0  1  0            999 V2000
   27.0523   -4.3666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6233   -8.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3378   -4.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9088   -5.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7667   -3.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6398   -3.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4648   -5.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0523   -9.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3378   -8.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.3378   -7.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0523   -8.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6233   -6.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0523   -6.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6233   -6.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3378   -5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0523   -6.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  9  2  1  6  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00549

> <DATABASE_NAME>
drugbank

> <SMILES>
NC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO6S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,10-11H,4,9H2,(H,12,13,14)/t7-/m0/s1

> <INCHI_KEY>
CVJMZWLHUCMEKO-ZETCQYMHSA-N

> <FORMULA>
C8H11NO6S

> <MOLECULAR_WEIGHT>
249.241

> <EXACT_MASS>
249.030707779

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009566636217089752

> <JCHEM_AVERAGE_POLARIZABILITY>
22.15899541000204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-0.9732837432130822

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.0709687571641

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.197977627951176

> <JCHEM_PKA_STRONGEST_BASIC>
9.05901067600415

> <JCHEM_POLAR_SURFACE_AREA>
130.08

> <JCHEM_REFRACTIVITY>
54.44750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00549

> <NAME>
Norepinephrine sulfate

$$$$