Mrv1718009221819022D          

 49 53  0  0  1  0            999 V2000
   -0.6077   10.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    9.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   13.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   10.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    9.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   13.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    7.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    7.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   10.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   12.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   13.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    7.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   10.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   13.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   11.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    9.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    8.4776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1067   12.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   13.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6790   14.2526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9645   14.6651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2501   14.2526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2501   13.4276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6077   11.7776    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   14.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   15.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   14.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    7.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    9.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   13.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    8.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   13.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   15.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   13.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   15.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   13.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   12.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   11.6633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8749   12.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   12.9008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5894   13.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3039   12.0758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1605   13.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   13.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895   14.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   11.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   10.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   10.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   10.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  8  7  1  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  1  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  1  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  6  0  0  0
 22 27  1  6  0  0  0
 28  8  1  0  0  0  0
 28 12  1  0  0  0  0
 29 16  1  0  0  0  0
 17 29  1  6  0  0  0
 30 19  1  0  0  0  0
 30 23  1  0  0  0  0
 17 31  1  1  0  0  0
 19 32  1  6  0  0  0
 20 33  1  1  0  0  0
 21 34  1  6  0  0  0
 22 35  1  1  0  0  0
 23 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 48  1  1  0  0  0
 37 39  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  1  0  0  0
 41 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 45  1  6  0  0  0
 42 40  1  0  0  0  0
 38 42  1  0  0  0  0
 42 46  1  6  0  0  0
 48 47  1  0  0  0  0
 48 49  2  0  0  0  0
 43 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02143

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H35ClO13/c30-18-6-3-14(10-15(18)9-13-1-4-16(5-2-13)41-17-7-8-39-11-17)26-23(34)21(32)20(31)19(42-26)12-40-29-25(36)22(33)24(35)27(43-29)28(37)38/h1-6,10,17,19-27,29,31-36H,7-9,11-12H2,(H,37,38)/t17-,19+,20+,21-,22-,23+,24-,25+,26-,27-,29?/m0/s1

> <INCHI_KEY>
DGBXJHMZYATBFX-ZXDWIFNYSA-N

> <FORMULA>
C29H35ClO13

> <MOLECULAR_WEIGHT>
627.04

> <EXACT_MASS>
626.1766189

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
60.03276575196938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(2R,3S,4R,5R,6S)-6-[4-chloro-3-({4-[(3S)-oxolan-3-yloxy]phenyl}methyl)phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.20475759833333368

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.065651232575075

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1830383228951367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6450174201983927

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
146.0723

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(2R,3S,4R,5R,6S)-6-[4-chloro-3-({4-[(3S)-oxolan-3-yloxy]phenyl}methyl)phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02143

> <NAME>
Empagliflozin-6-glucuronide

$$$$