10047287
  -OEChem-10271711043D

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    3.9595   -1.2134   -1.9923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    1.7568   -1.7608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    2.4369    0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    2.8398   -1.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3724   -0.0821   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -1.8655    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    0.0018   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -1.5813    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -2.0955   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    0.9792    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    1.1387   -1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -1.8173   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.0865    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -1.0560    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    2.1454    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -1.5533   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -0.8226    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -0.7827    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    2.2242   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    0.4654   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    0.9568    2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -1.8040    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613    0.6903   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421   -1.5788    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    1.5461   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2818   -0.3318   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -1.5192    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044   -2.9577    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -1.4213   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067    1.1977   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -2.2197   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -0.9224    2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00005

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C2N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C(O)=NC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27)

> <INCHI_KEY>
KLCPKPIDOPBIQW-UHFFFAOYSA-N

> <FORMULA>
C22H16N6O3

> <MOLECULAR_WEIGHT>
412.4008

> <EXACT_MASS>
412.128388408

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.265995883838436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.741946905492357

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.8516750129820405

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.512866535366788

> <JCHEM_PKA_STRONGEST_BASIC>
1.6310276937394417

> <JCHEM_POLAR_SURFACE_AREA>
129.81

> <JCHEM_REFRACTIVITY>
125.68660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,3-benzodiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$