Mrv1902 04221922572D          

 40 43  0  0  0  0            999 V2000
    1.7861    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    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
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -3.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -3.9187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7861   -3.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7861   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861   -3.9187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006   -3.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5006   -2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 13  1  6  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 21 26  1  1  0  0  0
 20 27  1  6  0  0  0
 28 27  1  1  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  6  0  0  0
 30 38  1  1  0  0  0
 29 39  1  6  0  0  0
 19 40  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01372

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H33ClO12/c1-2-37-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)28)23-22(34)24(18(30)17(11-29)38-23)39-27-21(33)19(31)20(32)25(40-27)26(35)36/h3-8,10,17-25,27,29-34H,2,9,11H2,1H3,(H,35,36)/t17-,18-,19+,20+,21-,22+,23+,24+,25+,27-/m1/s1

> <INCHI_KEY>
ZYZULHSUKTZGTR-PTNNFGGUSA-N

> <FORMULA>
C27H33ClO12

> <MOLECULAR_WEIGHT>
585.0

> <EXACT_MASS>
584.1660542

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.92711131952215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.6603391956666678

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.106964756550035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1991121711751043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791975901745804

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
137.21079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dapagliflozin 3-O-glucuronide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01372

> <NAME>
Dapagliflozin 3-O-glucuronide

> <CAS_NUMBER>
1351438-75-9

> <UNII>
X42P3B148J

$$$$