Mrv0541 07041312032D          

 30 32  0  0  0  0            999 V2000
    5.3886   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -4.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    0.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    2.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    2.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -2.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 14 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00966

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC1CCCCC1(O)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO8/c1-22(2)11-13-6-3-4-9-21(13,28)12-7-5-8-14(10-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5,7-8,10,13,15-18,20,23-25,28H,3-4,6,9,11H2,1-2H3,(H,26,27)

> <INCHI_KEY>
DSBGQRZOJXSECT-UHFFFAOYSA-N

> <FORMULA>
C21H31NO8

> <MOLECULAR_WEIGHT>
425.4727

> <EXACT_MASS>
425.204966973

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00575551575156447

> <JCHEM_AVERAGE_POLARIZABILITY>
43.62626975262297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(3-{2-[(dimethylamino)methyl]-1-hydroxycyclohexyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-2.3750466247621627

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.205663782384267

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.80986972842622

> <JCHEM_PKA_STRONGEST_BASIC>
9.228288757516413

> <JCHEM_POLAR_SURFACE_AREA>
139.92000000000002

> <JCHEM_REFRACTIVITY>
105.79870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00966

> <NAME>
O-Desmethyl-tramado glucuronide

$$$$