Mrv1718001081813362D          

 43 46  0  0  0  0            999 V2000
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   -1.6640   -4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1133   -1.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   -2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    3.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    3.1330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5725    3.8763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5725    2.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3768    4.0599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3768    2.2061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1112   -1.0110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    5.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    3.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    4.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    1.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -3.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    2.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    3.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    1.1053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0474   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    0.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -0.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    2.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    2.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    3.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    1.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  5  2  0  0  0  0
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 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 11  1  6  0  0  0
 21 12  1  0  0  0  0
 19 21  1  0  0  0  0
 22 15  1  6  0  0  0
 20 22  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 18 25  1  6  0  0  0
 19 26  1  1  0  0  0
 20 27  1  1  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 29 12  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
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 33 36  1  0  0  0  0
 36 34  2  0  0  0  0
 37 34  1  0  0  0  0
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 39 35  1  0  0  0  0
 18 40  1  1  0  0  0
 19 41  1  6  0  0  0
 20 42  1  6  0  0  0
 33 43  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT002616

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCC(O)=N1)C(O)=O.[H][C@]1(O)[C@]([H])(O)[C@]2(CO)CO[C@](O2)(C2=CC=C(Cl)C(CC3=CC=C(OCC)C=C3)=C2)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25ClO7.C5H7NO3/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22;7-4-2-1-3(6-4)5(8)9/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t18-,19-,20+,21-,22-;3-/m00/s1

> <INCHI_KEY>
YHIUPZFKHZTLSH-LXYIGGQGSA-N

> <FORMULA>
C27H32ClNO10

> <MOLECULAR_WEIGHT>
566.0

> <EXACT_MASS>
565.1714739

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48568413650771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol; (2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.316586535666666

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.960531929821933

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.980119103109944

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1476481593402514

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
109.06919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002616

> <NAME>
Ertugliflozin pidolate

> <DRUG_DRUGBANK_ID>
DB11827

> <DRUG_NAME>
Ertugliflozin

> <CAS_NUMBER>
1210344-83-4

> <UNII>
MLU731K321

$$$$