Mrv2104 03222310302D          

 21 21  0  0  0  0            999 V2000
    2.7333   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    1.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    0.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.8499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341   -0.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -1.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -2.4747    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002829

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\CSCC(N)C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C14H19NO5S/c1-19-11-6-9(7-12(20-2)13(11)16)4-3-5-21-8-10(15)14(17)18/h3-4,6-7,10,16H,5,8,15H2,1-2H3,(H,17,18)/b4-3+

> <INCHI_KEY>
XJBBOFRVLANYNM-ONEGZZNKNA-N

> <FORMULA>
C14H19NO5S

> <MOLECULAR_WEIGHT>
313.37

> <EXACT_MASS>
313.09839389

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014730781903403045

> <JCHEM_AVERAGE_POLARIZABILITY>
33.2480186237212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]sulfanyl}propanoic acid

> <JCHEM_LOGP>
-0.7939639414514605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.603020478197546

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8890238159415804

> <JCHEM_PKA_STRONGEST_BASIC>
8.955368216193397

> <JCHEM_POLAR_SURFACE_AREA>
102.00999999999999

> <JCHEM_REFRACTIVITY>
82.7623

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$