Mrv1909 12152018152D          

 32 36  0  0  1  0            999 V2000
    6.7764    8.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    7.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    7.6092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1264    6.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    6.8947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8889    7.6092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0639    7.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    8.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8889    9.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264    8.3237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5389    9.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    6.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    5.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    4.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    1.1790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3415    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1576    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.5915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    4.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    4.0369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    5.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    6.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  6  0  0  0
  5 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 16 28  1  0  0  0  0
 14 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16209

> <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@H]3C[C@@H]4C[C@@H]4C3)C=C2)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29ClO6/c26-20-6-3-14(25-24(30)23(29)22(28)21(12-27)32-25)8-17(20)7-13-1-4-18(5-2-13)31-19-10-15-9-16(15)11-19/h1-6,8,15-16,19,21-25,27-30H,7,9-12H2/t15-,16+,19-,21-,22-,23+,24-,25+/m1/s1

> <INCHI_KEY>
WDBIPGHUEJEKTC-CGTLGCROSA-N

> <FORMULA>
C25H29ClO6

> <MOLECULAR_WEIGHT>
460.95

> <EXACT_MASS>
460.1652664

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.591048368171165e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
49.120668997883286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-[4-chloro-3-({4-[(1R,3s,5S)-bicyclo[3.1.0]hexan-3-yloxy]phenyl}methyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.774537840333334

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.456757229991757

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.567882379217098

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369034347

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
119.28869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16209

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Janagliflozin

$$$$