108185
  -OEChem-06132013253D

 52 55  0     0  0  0  0  0  0999 V2000
    4.3000    2.8164    1.9196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    3.7114   -0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    3.2772   -2.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279    0.4521   -0.6688 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    0.2482    1.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    1.3730    1.8942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -0.8157    2.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    1.1577    2.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -0.1247    3.2912 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -1.8690    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -0.3704    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.0766   -1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618   -2.5333    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.0695   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    1.7264   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -4.0487    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    1.5750    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    1.0305   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -1.3023   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -0.3388   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    0.8953   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -1.4377   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -4.7095    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010   -0.4794   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    2.9190   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -0.2640    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -0.8405   -1.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078   -0.4089    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137   -0.9855   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    0.1091    1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3460   -0.7698   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -2.2429    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -2.1854   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.8306   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    0.8448   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -2.3068    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182   -2.1190   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -4.4708    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377   -4.2839   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    1.9950   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -2.1753   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162    1.7615   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -2.4077   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -4.5204    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788   -4.3326   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523   -5.7925    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -1.0131   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405   -0.2452    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663   -1.2664   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4130   -0.8829   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823    4.5225   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.9207    3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 51  1  0  0  0  0
  3 25  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  2  0  0  0  0
  7  9  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
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 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 31  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00303

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)

> <INCHI_KEY>
ZEUXAIYYDDCIRX-UHFFFAOYSA-N

> <FORMULA>
C22H21ClN6O2

> <MOLECULAR_WEIGHT>
436.894

> <EXACT_MASS>
436.141451653

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9981356145727711

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11080532695397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.442831839376995

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.276499315328598

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.388372825904062

> <JCHEM_PKA_STRONGEST_BASIC>
2.018055871233084

> <JCHEM_POLAR_SURFACE_AREA>
109.58000000000001

> <JCHEM_REFRACTIVITY>
132.28990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$