13493
  -OEChem-10051719363D

 57 59  0     0  0  0  0  0  0999 V2000
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   -3.2117    5.7475   -0.1990 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0511    5.8715   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -0.2438    0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -3.1091    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955    0.9462    0.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    5.2133   -0.2815 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3013   -1.3268    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1132   -0.2847    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    1.0741    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6804   -1.5269    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920   -3.4220   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -4.2944    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    1.6970    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.3341    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    3.2140   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    3.8175   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979    3.0745    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -3.8884   -2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495   -5.4300    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -1.0307    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -1.4612   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967   -0.8543    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151   -1.2848   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   -0.9813   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220    0.0877    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666    0.7049   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -2.0187    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037   -0.9221    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407   -1.2472   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -2.3302   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -1.9625    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -2.2805   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790   -2.5251   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   -4.1584   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -4.0590    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -4.6349   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.1345    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    3.7586   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    3.5357    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -3.1651   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -4.8579   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   -4.0249   -3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -6.2078    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -5.9100    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728   -5.0924    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -0.9334    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -1.6956   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0441   -0.6463    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -1.3844   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133   -0.4666    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    0.9078    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396   -0.0720   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    1.2517   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6395    1.3926    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
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  5  9  1  0  0  0  0
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  6 10  2  0  0  0  0
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  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
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 23 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB01462

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=C(CC2=NC3=C(C=CC(=C3)[N+]([O-])=O)N2CCN(CC)CC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3

> <INCHI_KEY>
PXDBZSCGSQSKST-UHFFFAOYSA-N

> <FORMULA>
C22H28N4O3

> <MOLECULAR_WEIGHT>
396.4827

> <EXACT_MASS>
396.216140782

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978130074977487

> <JCHEM_AVERAGE_POLARIZABILITY>
44.67823228454125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{2-[(4-ethoxyphenyl)methyl]-5-nitro-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.311965925000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.598992426158425

> <JCHEM_POLAR_SURFACE_AREA>
73.43

> <JCHEM_REFRACTIVITY>
114.0764

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$