Mrv1718005011816552D          

 22 22  0  0  0  0            999 V2000
    1.0717    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    0.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814   -0.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1524   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669   -1.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1524   -1.1721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5814   -1.1721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4380    0.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669   -2.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -1.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958   -1.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103   -0.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958    0.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  1  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  1  0  0  0
 14 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  6  0  0  0
 15 13  1  0  0  0  0
 11 15  1  0  0  0  0
 15 19  1  6  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02085

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN(CCO)CCOC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO9/c14-4-1-13(2-5-15)3-6-21-12-9(18)7(16)8(17)10(22-12)11(19)20/h7-10,12,14-18H,1-6H2,(H,19,20)/t7-,8-,9+,10-,12?/m0/s1

> <INCHI_KEY>
XMHWUJVMQDIKGI-SDQGTYQYSA-N

> <FORMULA>
C12H23NO9

> <MOLECULAR_WEIGHT>
325.314

> <EXACT_MASS>
325.137281325

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.750787007350056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{2-[bis(2-hydroxyethyl)amino]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-6.062190154006103

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.227656668896214

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1651262794871236

> <JCHEM_PKA_STRONGEST_BASIC>
8.35198583861092

> <JCHEM_POLAR_SURFACE_AREA>
160.15

> <JCHEM_REFRACTIVITY>
71.1457

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{2-[bis(2-hydroxyethyl)amino]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02085

> <NAME>
Glucuronide Conjugate (Trolamine)

$$$$