122136
  -OEChem-04301912453D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.5539    1.1272    0.1949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    0.1749   -0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -2.3590    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    1.5525   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    0.3256    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    2.3330    0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682    1.8223    0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.2791   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.4155   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    0.2070   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    1.1338    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.6873    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.4425   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   -1.7144    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -2.3367    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -0.4625   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.9065   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    1.1981   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    0.5082    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    1.8799    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -2.1819    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -3.3272    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    2.4055   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    1.1380    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -3.2254    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313    1.8591   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00573

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NZKRYJGNYPYXJZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$