123932
  -OEChem-04301912463D

 26 26  0     0  0  0  0  0  0999 V2000
    3.0579    0.3927   -0.5072 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -0.0374    0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -2.3310   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    0.1400   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -0.5237   -1.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.8217   -0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071    0.4140   -1.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -0.0296    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -0.0348    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    0.3924   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -1.1911    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    1.1164    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -1.1961    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -0.0448    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    1.1114    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -1.0266    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    0.6423    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -0.2959   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    1.3890   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -2.0911   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.0241    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    2.0115    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    1.0501   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728   -0.5073   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -2.1651    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.4953    0.8558 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 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  7 10  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 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  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>
DBMET00565

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
DEKNNWJXAQTLFA-UHFFFAOYSA-N

> <FORMULA>
C8H11NO5S

> <MOLECULAR_WEIGHT>
233.242

> <EXACT_MASS>
233.035793157

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.588088388161598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-0.05428583169025371

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.382111747523542

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0836583133295066

> <JCHEM_PKA_STRONGEST_BASIC>
9.635548288610208

> <JCHEM_POLAR_SURFACE_AREA>
109.85000000000001

> <JCHEM_REFRACTIVITY>
53.24000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytyramine

> <JCHEM_VEBER_RULE>
0

$$$$