Mrv1718009221818482D          

 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  0  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
    5.1080   13.4276    0.0000 O   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
   -1.6242    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
    1.5356   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   14.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   17.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   17.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   18.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   17.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   14.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   16.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   16.7677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3523   15.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0601   16.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1773   15.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1773   16.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5898   16.0532    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
 25 11  1  0  0  0  0
 20 26  1  6  0  0  0
 21 27  1  1  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
 23 35  1  6  0  0  0
 22 36  1  1  0  0  0
 22 37  1  6  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 44 41  1  6  0  0  0
 48 44  1  0  0  0  0
 44 46  1  0  0  0  0
 45 42  1  6  0  0  0
 46 45  1  0  0  0  0
 45 47  1  0  0  0  0
 46 43  1  1  0  0  0
 49 47  1  0  0  0  0
 48 39  1  1  0  0  0
 49 48  1  0  0  0  0
 47 37  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02141

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H37ClO13/c30-18-6-3-14(10-15(18)9-13-1-4-16(5-2-13)40-17-7-8-39-12-17)25-26(22(34)20(32)19(11-31)41-25)42-29-24(36)21(33)23(35)27(43-29)28(37)38/h1-6,10,17,19-29,31-38H,7-9,11-12H2/t17-,19+,20+,21-,22-,23-,24+,25-,26+,27-,29+/m0/s1

> <INCHI_KEY>
SSGNMNBXBFXKOQ-JHSYWPJOSA-N

> <FORMULA>
C29H37ClO13

> <MOLECULAR_WEIGHT>
629.05

> <EXACT_MASS>
628.192269

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.22134333626551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6S)-2-{[(2S,3R,5S,6R)-2-[4-chloro-3-({4-[(3S)-oxolan-3-yloxy]phenyl}methyl)phenyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(dihydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.4797408813333341

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.129292165412494

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.264113813027096

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190588380157

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
147.23479999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6S)-2-{[(2S,3R,5S,6R)-2-[4-chloro-3-({4-[(3S)-oxolan-3-yloxy]phenyl}methyl)phenyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(dihydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02141

> <NAME>
Empagliflozin-2-glucuronide

$$$$