53734236
  -OEChem-04301912473D

 42 43  0     1  0  0  0  0  0999 V2000
    1.5516   -0.8013    0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957    0.7878   -0.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032    2.2394    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    2.8507    1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.1820   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -2.7995   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -3.1117    0.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    2.7202   -0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162   -0.9903    0.8269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    1.4164   -0.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0991    1.5475    1.0512 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6819   -0.0308   -0.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5154   -1.0099   -0.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9945    0.5139    0.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9763   -2.4093    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    0.4455   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057    1.4161   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   -0.8859   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -0.2764   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    1.0550   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -1.2469   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -0.6622   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150   -0.5862    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    1.7772   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    1.4083    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -0.2606    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.9913   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.5851    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    1.9617    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    2.8900    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.0212   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -1.6623   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152    1.8111   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -2.2879   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -3.7162   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023   -0.0140   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -1.6787   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828   -1.2377    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481    0.4350    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627    3.2473   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7311   -0.3734    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6308   -0.8711    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  1  0  0  0  0
  8 40  1  0  0  0  0
  9 23  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02450

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CQASRCDNLNMIJY-ZAOAHOKWSA-N/SDF?record_type=3d

> <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

$$$$