Mrv1718008311818512D          

 14 14  0  0  0  0            999 V2000
   16.6472  -10.7566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9327  -11.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3617  -10.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2346  -10.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0596  -11.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2181  -15.7066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9327  -14.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9327  -13.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2181  -14.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2181  -13.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6472  -13.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9327  -11.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2181  -12.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6472  -12.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14630

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

> <INCHI_KEY>
DYDUXGMDSXJQFT-UHFFFAOYSA-N

> <FORMULA>
C8H11NO4S

> <MOLECULAR_WEIGHT>
217.242

> <EXACT_MASS>
217.040878535

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.62002659424737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-0.4007204064145294

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.887780800842834

> <JCHEM_PKA_STRONGEST_BASIC>
9.795063748561153

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
51.259100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyramine O-sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14630

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002212

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tyramine O-sulfate

> <SYNONYMS>
Tyramine sulfate

$$$$