Mrv1718001091813452D          

 28 31  0  0  0  0            999 V2000
   -2.1221   -3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714   -1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -1.3291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    1.8881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3603    2.0717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7182    2.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3603    3.5583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5560    3.7419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7877    2.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    2.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    4.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    4.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    4.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    2.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    1.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 11  1  6  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
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 20 24  1  6  0  0  0
 24 25  1  0  0  0  0
 19 26  1  1  0  0  0
 18 27  1  6  0  0  0
 17 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01906

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@]12CO[C@@](O1)([C@H](O)[C@@H](O)[C@@H]2O)C1=CC=C(Cl)C(CC2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClO7/c21-15-6-3-13(8-12(15)7-11-1-4-14(23)5-2-11)20-18(26)16(24)17(25)19(9-22,28-20)10-27-20/h1-6,8,16-18,22-26H,7,9-10H2/t16-,17-,18+,19-,20-/m0/s1

> <INCHI_KEY>
UHORDSFKUFJGMW-KNJMJIDISA-N

> <FORMULA>
C20H21ClO7

> <MOLECULAR_WEIGHT>
408.83

> <EXACT_MASS>
408.0975807

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.52850610759023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.8138845250000002

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.985348353499825

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.105663218849255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1476481593402514

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
99.83829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01906

> <NAME>
Ertugliflozin M2 metabolite

$$$$