21356256
  -OEChem-04301912483D

 42 43  0     1  0  0  0  0  0999 V2000
    1.0462   -0.8191    0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    1.1546   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386    1.5360    0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    2.6900    1.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -0.6536   -1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -3.0759   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -3.3141    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    3.5277   -0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652   -3.1457    1.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.0430    0.1300 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1150    1.2954    1.1996 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3228   -0.4579   -0.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8083    0.5813    0.8535 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9650   -1.1203   -0.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0833   -2.6083   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    1.1376   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -0.0838   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -0.1144   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    2.3285   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -1.4203   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    1.0765   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    2.2979   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -1.8551    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    1.5902   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    0.9373    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -0.9313    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.7110    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.8689   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    1.0888    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    2.8032    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -0.2366   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -1.0185   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -1.3516   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -2.1907   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -4.0520   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095    1.0662   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    3.2182   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -1.9304    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -1.1048    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    4.2403   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -3.3735    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -3.0827    0.4775 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 13  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 19  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 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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>
DBMET02451

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$