2541
  -OEChem-10251712573D

 53 57  0     0  0  0  0  0  0999 V2000
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    0.8797    2.3343    1.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    2.1286    2.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.6696    0.4891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -1.0387   -1.3452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    2.4081   -0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    1.2083   -2.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    3.0338   -1.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    2.3600   -2.2946 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.9648    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    0.5655    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445   -0.9295    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    0.3083   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -1.5946   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.8464    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.5496    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -0.2771    2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -0.8641    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    1.3808   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -1.5168   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -0.2443    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    2.9020   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -0.8308    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    2.6754   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168    0.1947   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    2.1063    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -3.7877   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -1.8584    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    0.1923   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -1.8607    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    1.2735   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953   -0.8354   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179   -5.2041   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.3009    2.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -1.9746    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -2.0852   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    0.1965    3.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    1.2153   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.0079   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    0.2665    2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    3.9227    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903    3.5161   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -3.5281   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129   -3.7030   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -2.6672    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233    0.9833   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836   -2.6608    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4563   -0.8374   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4826   -5.4717    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -5.2998   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    2.5301    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13919

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

> <INCHI_KEY>
HTQMVQVXFRQIKW-UHFFFAOYSA-N

> <FORMULA>
C24H20N6O3

> <MOLECULAR_WEIGHT>
440.454

> <EXACT_MASS>
440.159688536

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.290372558791866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.676408219000002

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.307924344027238

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.437885184357376

> <JCHEM_PKA_STRONGEST_BASIC>
1.4983293752803477

> <JCHEM_POLAR_SURFACE_AREA>
118.80999999999999

> <JCHEM_REFRACTIVITY>
134.91750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
blopress

> <JCHEM_VEBER_RULE>
0

$$$$