Mrv1909 02152218042D          

 38 41  0  0  0  0            999 V2000
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   -1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03434

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(C(=O)NCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C2=C1C=C(OC1=CC=CC=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N2O11/c1-11-15-9-13(36-12-5-3-2-4-6-12)7-8-14(15)18(29)17(27-11)23(33)26-10-16(28)37-25-21(32)19(30)20(31)22(38-25)24(34)35/h2-9,19-22,25,29-32H,10H2,1H3,(H,26,33)(H,34,35)

> <INCHI_KEY>
UGBVUXOREPBMCB-UHFFFAOYSA-N

> <FORMULA>
C25H24N2O11

> <MOLECULAR_WEIGHT>
528.47

> <EXACT_MASS>
528.138009601

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0796937502386559

> <JCHEM_AVERAGE_POLARIZABILITY>
50.7273557138517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({2-[(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)formamido]acetyl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-0.12477652252300434

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.04890738162379

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.748798367703693

> <JCHEM_PKA_STRONGEST_BASIC>
3.6153183856514914

> <JCHEM_POLAR_SURFACE_AREA>
204.96999999999997

> <JCHEM_REFRACTIVITY>
125.15079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03434

> <NAME>
Roxadustat O-glucuronide

$$$$