9825285
  -OEChem-04072113463D

 54 58  0     0  0  0  0  0  0999 V2000
   -3.0355    2.9375   -0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -2.1423    1.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -1.8816    3.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -2.8673   -2.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -3.3548   -0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    0.7677    0.4479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    1.0116   -1.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -1.8945   -1.9373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.5949   -0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    1.1417    1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -0.4954    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    1.1091    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.3165   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    1.6325   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -1.7410    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162    1.0487    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    1.6679    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963    0.5205    2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960   -1.4357   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    1.0179    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    1.6375   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    0.4902    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -2.8440    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037   -2.6962   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -0.0466   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -1.9193    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    2.0791    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    3.7667   -1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.0498   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -1.1759   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    2.0757    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    1.0112   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    5.2072   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -2.6670   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270    0.5223    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    2.1658    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0790   -1.3314   -2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    2.0803   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    0.0309    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -3.8402    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -3.5722   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    2.9179    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    3.6651   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0191   -0.8705   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    2.9014    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212    1.0077   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03335

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KGSXMPPBFPAXLY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NC(=O)ON1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)

> <INCHI_KEY>
KGSXMPPBFPAXLY-UHFFFAOYSA-N

> <FORMULA>
C25H20N4O5

> <MOLECULAR_WEIGHT>
456.458

> <EXACT_MASS>
456.14336976

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9688434044427189

> <JCHEM_AVERAGE_POLARIZABILITY>
46.357875317831464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxy-1-{[2'-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.754108966333335

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.817918106866935

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5107409639605485

> <JCHEM_PKA_STRONGEST_BASIC>
1.4969741058281185

> <JCHEM_POLAR_SURFACE_AREA>
115.04000000000002

> <JCHEM_REFRACTIVITY>
133.7985

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azilsartan

> <JCHEM_VEBER_RULE>
0

$$$$