Mrv1902 04231915192D          

 26 28  0  0  0  0            999 V2000
    6.1690  -24.6463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1690  -25.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8810  -25.8798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5931  -25.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5931  -24.6463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8810  -24.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3088  -24.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533  -24.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070  -25.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551  -25.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810  -26.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509  -23.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187  -24.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7339  -24.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368  -23.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0184  -23.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3062  -23.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519  -23.0073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4470  -24.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1630  -24.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8718  -24.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5872  -24.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5905  -23.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8724  -23.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599  -23.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3059  -23.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  5  7  1  1  0  0  0
 14 15  2  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  1  8  1  1  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  1  6  1  0  0  0  0
 15 18  1  0  0  0  0
  4  9  1  6  0  0  0
 14 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
  2 10  1  6  0  0  0
 20 21  2  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
  3 11  1  1  0  0  0
 22 23  2  0  0  0  0
  4  5  1  0  0  0  0
 23 24  1  0  0  0  0
  8 12  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  5  6  1  0  0  0  0
 23 26  1  0  0  0  0
  7 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02424

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC(CC2=CC=C(O)C=C2)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClO6/c20-14-6-3-11(8-12(14)7-10-1-4-13(22)5-2-10)19-18(25)17(24)16(23)15(9-21)26-19/h1-6,8,15-19,21-25H,7,9H2/t15-,16-,17+,18-,19+/m1/s1

> <INCHI_KEY>
ODQAIMBPQWETBE-FQBWVUSXSA-N

> <FORMULA>
C19H21ClO6

> <MOLECULAR_WEIGHT>
380.82

> <EXACT_MASS>
380.1026661

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.48794632191151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.6081982926666671

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.569206216471652

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.11036739932263

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369034347

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
95.69920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02424

> <NAME>
Dapagliflozin BMS-511926, M8 metabolite

> <UNII>
00K1K06ADY

$$$$