Mrv1572001021600222D          

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    2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1434   -6.1874    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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 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
  9 38  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 37  1  6  0  0  0
 34 35  1  1  0  0  0
 30 36  1  6  0  0  0
 32 40  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  39  40  41
M  SBL   1  1  42
M  SMT   1 COOH
M  SAP   1  1  40  32  1
M  END
> <DATABASE_ID>
DBMET01406

> <DATABASE_NAME>
drugbank

> <SMILES>
COC([C@H](OC1=NC(CO)=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/C28H30N2O11/c1-15-13-18(14-31)30-27(29-15)40-23(25(37)41-26-21(34)19(32)20(33)22(39-26)24(35)36)28(38-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19-23,26,31-34H,14H2,1-2H3,(H,35,36)/t19-,20-,21+,22-,23-,26?/m1/s1

> <INCHI_KEY>
HYNPRXQATWYSER-UDFRSJDBSA-N

> <FORMULA>
C28H30N2O11

> <MOLECULAR_WEIGHT>
570.551

> <EXACT_MASS>
570.184959794

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.18603501555903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.8423174757931176

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.207001595228794

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.800864673945526

> <JCHEM_PKA_STRONGEST_BASIC>
1.3619319167392658

> <JCHEM_POLAR_SURFACE_AREA>
197.98999999999998

> <JCHEM_REFRACTIVITY>
138.17470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01406

> <NAME>
4-hydroxymethyl ambrisentan glucuronide

> <UNII>
V4FC3H4Y2E

$$$$