Mrv0541 02241200512D          

 25 26  0  0  1  0            999 V2000
   17.6841   -6.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407   -4.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9697   -7.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9697   -4.8822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2552   -5.2947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6841   -5.2947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2552   -6.1198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9697   -6.5323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6841   -7.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3986   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6841   -8.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1131   -7.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3986   -9.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1131   -8.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3986   -4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9697   -4.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1131   -5.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3986   -4.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407   -6.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9697   -9.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8276   -9.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8276   -9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5421   -8.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5421  -10.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5421  -11.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  5  2  1  1  0  0  0
  8  3  1  1  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  1  0  0  0
  4 16  1  6  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
  7 19  1  6  0  0  0
 20 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 21  1  0  0  0  0
 21 23  1  1  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00591

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO9/c1-16-5-8(18)6-2-3-9(7(17)4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h2-4,8,10-13,15-21H,5H2,1H3,(H,22,23)/t8-,10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
BLTFFSZSAZRUSC-FYRJOLOESA-N

> <FORMULA>
C15H21NO9

> <MOLECULAR_WEIGHT>
359.3285

> <EXACT_MASS>
359.121631275

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00867979736814406

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37406767090783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-4.125616793600546

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.885726960205439

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7260848356638903

> <JCHEM_PKA_STRONGEST_BASIC>
9.135359105430862

> <JCHEM_POLAR_SURFACE_AREA>
168.94

> <JCHEM_REFRACTIVITY>
81.2421

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00591

> <NAME>
Epinephrine glucuronide

$$$$