988
  Mrv1909 04301916472D          

 23 24  0  0  0  0            999 V2000
    3.7693    0.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    4.5852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    3.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -1.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.6022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6259   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9114    0.0477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1969   -1.1897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3403    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -1.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -2.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -2.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -2.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02450

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)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>
CQASRCDNLNMIJY-ZAOAHOKWSA-N

> <FORMULA>
C14H19NO8

> <MOLECULAR_WEIGHT>
329.305

> <EXACT_MASS>
329.111066576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.441018940227355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-3.4301786993281453

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.151323648968098

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7901423350033108

> <JCHEM_PKA_STRONGEST_BASIC>
9.5045522004217

> <JCHEM_POLAR_SURFACE_AREA>
162.70000000000002

> <JCHEM_REFRACTIVITY>
75.26

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytyramine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02450

> <NAME>
Dopamine-4-O-glucuronide

$$$$