Mrv1652310011600422D          

 33 35  0  0  1  0            999 V2000
    0.5846    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0600    1.0957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3956    1.8494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2395    1.0095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9106    2.5168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.6769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161    1.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    3.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    3.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    2.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    3.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805    1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311    2.6031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    0.9233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    1.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    2.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  1  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  1  0  0  0
 16 12  1  0  0  0  0
 17  4  2  0  0  0  0
 17  6  1  0  0  0  0
 18  1  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  1  0  0  0
 12 21  1  1  0  0  0
 22 14  2  0  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
  9 25  1  1  0  0  0
 16 25  1  6  0  0  0
 26 13  1  0  0  0  0
 26 16  1  0  0  0  0
  8 27  1  6  0  0  0
  9 28  1  6  0  0  0
 10 29  1  1  0  0  0
 11 30  1  6  0  0  0
 12 31  1  6  0  0  0
 13 32  1  1  0  0  0
 16 33  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0001204

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]1(C[C@@]([H])(N(C)C1=O)C1=CN=CC=C1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9-,10+,11+,12-,13+,16-/m1/s1

> <INCHI_KEY>
WALNNKZUGHYSCT-YNESOLSOSA-N

> <FORMULA>
C16H20N2O8

> <MOLECULAR_WEIGHT>
368.342

> <EXACT_MASS>
368.121965612

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.78838666065815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(3R,5R)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.288512647477155

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.226886899472197

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2272433205673607

> <JCHEM_PKA_STRONGEST_BASIC>
4.800834381183043

> <JCHEM_POLAR_SURFACE_AREA>
149.64999999999998

> <JCHEM_REFRACTIVITY>
83.0098

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3HC-gluc

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001204

> <GENERIC_NAME>
trans-3-Hydroxycotinine glucuronide

> <SYNONYMS>
3'-Hydroxycotnine-glucuronide; 3HC-Gluc; trans-3-hydroxycotinine-glucuronide

$$$$