988
  Mrv1909 04301916452D          

 15 15  0  0  0  0            999 V2000
    3.1742   -0.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    3.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    2.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176    0.5103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    0.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -0.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    0.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 11 15  1  0  0  0  0
 14 11  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00573

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC1=CC(OS(O)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

> <INCHI_KEY>
NZKRYJGNYPYXJZ-UHFFFAOYSA-N

> <FORMULA>
C8H11NO5S

> <MOLECULAR_WEIGHT>
233.242

> <EXACT_MASS>
233.035793157

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.201640694643448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-0.054285728027644746

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.55238694286428

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0656130835308564

> <JCHEM_PKA_STRONGEST_BASIC>
9.69097547001141

> <JCHEM_POLAR_SURFACE_AREA>
109.84999999999998

> <JCHEM_REFRACTIVITY>
53.24000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytyramine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00573

> <NAME>
Dopamine 3-O-sulfate

$$$$