Mrv1572001021600192D          

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    2.1432   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -3.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -4.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0002   -4.9496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7141   -5.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3816   -4.8773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7566   -6.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7199   -5.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4288   -4.9310    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  1  6  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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
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  3 17  1  0  0  0  0
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  3 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 31  1  0  0  0  0
 34 31  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 37  1  6  0  0  0
 34 36  1  1  0  0  0
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 33 35  1  6  0  0  0
 32 38  1  1  0  0  0
 39 38  1  0  0  0  0
 38 40  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  38  39  40
M  SBL   1  1  41
M  SMT   1 COOH
M  SAP   1  1  38  32  1
M  END
> <DATABASE_ID>
DBMET01405

> <DATABASE_NAME>
drugbank

> <SMILES>
COC([C@H](OC1=NC(C)=CC(C)=N1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O10/c1-15-14-16(2)30-27(29-15)39-23(25(36)40-26-21(33)19(31)20(32)22(38-26)24(34)35)28(37-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19-23,26,31-33H,1-3H3,(H,34,35)/t19-,20-,21+,22-,23+,26?/m0/s1

> <INCHI_KEY>
QBHJFBFSJYTXDX-KFXNSFBMSA-N

> <FORMULA>
C28H30N2O10

> <MOLECULAR_WEIGHT>
554.552

> <EXACT_MASS>
554.190045174

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.75219922589629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.250349297051178

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212594147748193

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0303569872336102

> <JCHEM_PKA_STRONGEST_BASIC>
2.3131677426894224

> <JCHEM_POLAR_SURFACE_AREA>
177.76

> <JCHEM_REFRACTIVITY>
136.47250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01405

> <NAME>
Ambrisentan glucuronide

$$$$