153005
  -OEChem-08311818513D

 25 25  0     0  0  0  0  0  0999 V2000
    3.1197    0.4226    0.3276 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -0.6735   -0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    0.0800   -0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    1.7550   -0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    0.1147    1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    0.8830    0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -0.3407   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -0.4286   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.8237    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    0.2604   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -1.1997    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -0.5930   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    0.1780   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -1.2817    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -0.2320   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -1.2876    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065    1.7759    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    0.7208    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    0.8658   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -1.7398    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.7159   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -1.8855    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942    0.0004    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7211    0.9740   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961   -0.8758   -0.0845 H   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
  3 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14630

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$