Mrv1718001091817052D          

 40 44  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
   -1.5713   -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
   -1.1501   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -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    0.5225    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
   -0.1782   -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
    1.3602    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
    1.3602    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    4.2032    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
    3.3683    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    0.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    1.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    2.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    4.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    4.2439    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
 27 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01908

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@]12CO[C@@](O1)([C@H](O)[C@@H](OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H]2O)C1=CC=C(Cl)C(CC2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29ClO13/c27-15-6-3-13(8-12(15)7-11-1-4-14(29)5-2-11)26-22(34)20(21(33)25(9-28,40-26)10-37-26)39-24-18(32)16(30)17(31)19(38-24)23(35)36/h1-6,8,16-22,24,28-34H,7,9-10H2,(H,35,36)/t16?,17?,18?,19?,20-,21-,22+,24?,25-,26-/m0/s1

> <INCHI_KEY>
XMOYJHOQNLOLGR-BRAJXXEJSA-N

> <FORMULA>
C26H29ClO13

> <MOLECULAR_WEIGHT>
584.96

> <EXACT_MASS>
584.1296687

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
56.31984056430682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl}-2,4-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.3633234173333324

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.10285514451426

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1090008506402502

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686501800012766

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
132.11899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl}-2,4-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01908

> <NAME>
Ertugliflozin M5b metabolite

$$$$