Mrv1652310211603252D          

 37 39  0  0  1  0            999 V2000
    4.0122   -6.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -7.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -6.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556   -7.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556   -8.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701   -6.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -7.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990   -6.8577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2990   -6.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0135   -5.6202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7280   -6.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7280   -6.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0135   -7.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4424   -7.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4424   -8.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   -8.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8549   -9.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299   -9.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7750   -8.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5450  -10.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -9.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806  -10.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3399  -10.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8945   -8.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5076   -8.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2922   -8.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   -9.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7338   -9.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9492  -10.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3361   -9.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3469  -10.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1754  -11.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7885  -11.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907  -11.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4424   -5.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135   -4.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -5.6202    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  6  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  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 11 35  1  1  0  0  0
 10 36  1  6  0  0  0
  9 37  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12935

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)OC[C@H]1O[C@@H](OC2=NN(C(C)C)C(C)=C2CC2=CC=C(OC(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1

> <INCHI_KEY>
UAOCLDQAQNNEAX-ABMICEGHSA-N

> <FORMULA>
C26H38N2O9

> <MOLECULAR_WEIGHT>
522.595

> <EXACT_MASS>
522.257730812

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.02633837726089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-methyl-1-(propan-2-yl)-4-{[4-(propan-2-yloxy)phenyl]methyl}-1H-pyrazol-3-yl]oxy}oxan-2-yl]methyl carbonate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.5216045326666654

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.209709787583574

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199339537532708

> <JCHEM_PKA_STRONGEST_BASIC>
1.4936746085609018

> <JCHEM_POLAR_SURFACE_AREA>
141.73000000000002

> <JCHEM_REFRACTIVITY>
144.6088000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
remogliflozin etabonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12935

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Remogliflozin etabonate

> <SYNONYMS>
Remogliflozin etabonate

$$$$