Mrv2104 06072104352D          

 15 15  0  0  0  0            999 V2000
    5.9011   -5.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -5.5277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3302   -5.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956   -6.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -4.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0447   -6.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593   -6.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4737   -6.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4737   -5.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593   -5.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0447   -5.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3302   -6.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1883   -5.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9028   -5.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6172   -5.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  7  6  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 13  9  1  0  0  0  0
 11 10  1  0  0  0  0
  3 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001951

> <DATABASE_NAME>
phytohub

> <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>
233.24

> <EXACT_MASS>
233.035793632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0024767795790185954

> <JCHEM_AVERAGE_POLARIZABILITY>
21.31487570005007

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.552386942864276

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0656130835308564

> <JCHEM_PKA_STRONGEST_BASIC>
9.690975470011407

> <JCHEM_POLAR_SURFACE_AREA>
109.85

> <JCHEM_REFRACTIVITY>
53.24

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dopamine 3-O-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$