Mrv2104 06072104352D          

 14 14  0  0  0  0            999 V2000
    7.8752   -4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5897   -4.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3043   -4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3043   -3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5897   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752   -3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606   -4.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7332   -3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4477   -2.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315   -4.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462   -4.1801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -3.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336   -3.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001960

> <DATABASE_NAME>
phytohub

> <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>
217.24

> <EXACT_MASS>
217.040879012

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016004438844552382

> <JCHEM_AVERAGE_POLARIZABILITY>
20.504398019718003

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8877808008428345

> <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

$$$$