988
  Mrv1909 04301916482D          

 23 24  0  0  0  0            999 V2000
    3.4557   -0.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    4.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    2.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    3.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    0.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    0.7574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3123    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    1.9949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3123    1.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1166    1.5824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0267    0.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    2.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    1.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    0.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -0.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  6  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  1  0  0  0
 16 14  1  0  0  0  0
 12 16  1  0  0  0  0
 16 20  1  1  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02451

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC1=CC(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14?/m0/s1

> <INCHI_KEY>
VFNIABIHYUQGBJ-ZAOAHOKWSA-N

> <FORMULA>
C14H19NO8

> <MOLECULAR_WEIGHT>
329.305

> <EXACT_MASS>
329.111066576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.22799596492724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-3.4302034648729722

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.282557709501638

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.877405308209457

> <JCHEM_PKA_STRONGEST_BASIC>
9.586793650803621

> <JCHEM_POLAR_SURFACE_AREA>
162.70000000000002

> <JCHEM_REFRACTIVITY>
75.26

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytyramine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02451

> <NAME>
Dopamine-3-O-glucuronide

$$$$