Mrv0541 02241200502D          

 22 23  0  0  1  0            999 V2000
   17.5601   -7.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1312   -7.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5601  -10.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9891   -9.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1312   -9.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7035   -8.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9891   -6.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4167   -3.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5601   -9.3775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2746   -8.9650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8457   -8.9650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2746   -8.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8457   -8.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9891   -7.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1312   -6.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8457   -6.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4167   -6.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1312   -5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8457   -5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4167   -5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1312   -4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4167   -4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  6  0  0  0
  2 15  1  0  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  1  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010328

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO7/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14,16-18H,5-6,15H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
AQKVISOBVPVACA-BYNIDDHOSA-N

> <FORMULA>
C14H19NO7

> <MOLECULAR_WEIGHT>
313.3032

> <EXACT_MASS>
313.116151967

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.644522717195134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(2-aminoethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-3.1266653388168093

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218380601629244

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9814529397442007

> <JCHEM_PKA_STRONGEST_BASIC>
9.810927783998562

> <JCHEM_POLAR_SURFACE_AREA>
142.47000000000003

> <JCHEM_REFRACTIVITY>
73.2791

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyramine glucuronide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010328

> <GENERIC_NAME>
Tyramine glucuronide

$$$$