Mrv1652310201623022D          

 31 34  0  0  1  0            999 V2000
   -1.4526   -6.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -5.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -4.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -4.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231   -3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -3.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019   -4.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -5.0094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395   -2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -3.4008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.1835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6087    0.0001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9666    0.7434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6087    1.4867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8044    1.6703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0361    0.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    2.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    2.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.6449    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
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 14  1  1  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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 23 27  1  1  0  0  0
 27 28  1  0  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
 20 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11939

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@]23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22+/m0/s1

> <INCHI_KEY>
HYTPDMFFHVZBOR-VNXMGFANSA-N

> <FORMULA>
C22H24ClFO7

> <MOLECULAR_WEIGHT>
454.88

> <EXACT_MASS>
454.119459

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48313448624803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.4592884719999994

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.960529004597003

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.980109267848674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1476481593402514

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
109.28559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11939

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Henagliflozin

$$$$