Mrv0541 02241200502D          

 21 22  0  0  1  0            999 V2000
   16.9793   -7.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4082   -8.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9793   -9.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5503   -8.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5503   -6.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8359   -7.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4082   -7.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6937   -8.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9793   -8.8094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6937   -7.5719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2648   -8.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2648   -7.5719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4082   -6.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5503   -7.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1227   -5.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1227   -5.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4082   -4.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8371   -4.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4082   -3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8371   -3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1227   -3.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  6  0  0  0
  9  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
 10  7  1  1  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010323

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](NCCC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO6/c16-9-10(17)12(14(19)20)21-13(11(9)18)15-7-6-8-4-2-1-3-5-8/h1-5,9-13,15-18H,6-7H2,(H,19,20)/t9-,10-,11+,12-,13+/m0/s1

> <INCHI_KEY>
OYNLGXUYULDVEJ-IEECTRCBSA-N

> <FORMULA>
C14H19NO6

> <MOLECULAR_WEIGHT>
297.3038

> <EXACT_MASS>
297.121237345

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.883497616878774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2-phenylethyl)amino]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-2.7472955778617694

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.48279345703823

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3003963509938026

> <JCHEM_PKA_STRONGEST_BASIC>
7.809081648360088

> <JCHEM_POLAR_SURFACE_AREA>
119.25

> <JCHEM_REFRACTIVITY>
71.59050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenethylamine glucuronide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010323

> <GENERIC_NAME>
Phenethylamine glucuronide

$$$$