9572720
  -OEChem-11302214173D

 43 44  0     0  0  0  0  0  0999 V2000
    6.3851    1.1948   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778   -0.9455   -0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -1.9620    1.4589 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5550   -0.8326    0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -2.7782   -0.6413 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7273   -2.8590    0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    3.2631   -0.2773 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.1072    1.4087   -0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -0.1454   -0.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -0.6733   -0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -1.0247    0.5960 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4437   -0.3621    0.2348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -2.2189   -0.1497 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.1281    2.0221   -0.4612 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6697    0.9665   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.3866   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.5447    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -1.7751   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881   -0.0391   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963    1.3867    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -0.1448    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0523    2.7949    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   -0.8116    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    1.2300    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -0.0917   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652    1.2891   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    1.9500    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    1.8298    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    1.2719   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -1.2215   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -2.1977   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    1.3685    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    0.3810    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -2.0781    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -2.6457   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2908    1.2373   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    0.6641    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    2.9656    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    3.5292   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231    2.9762    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    1.7545    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -0.6045   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    3.0240    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 13 23  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 27 43  1  0  0  0  0
M  CHG  6   3  -1   5  -1   7  -1  11   1  13   1  14   1
M  END
> <DATABASE_ID>
DB17257

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)N1CCN(CC1)[N+](\[O-])=N\OC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N6O8/c1-2-26-13(20)15-5-7-16(8-6-15)19(25)14-27-12-4-3-10(17(21)22)9-11(12)18(23)24/h3-4,9H,2,5-8H2,1H3/b19-14-

> <INCHI_KEY>
DNJRNBYZLPKSHV-RGEXLXHISA-N

> <FORMULA>
C13H16N6O8

> <MOLECULAR_WEIGHT>
384.305

> <EXACT_MASS>
384.102961499

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9986093563391836

> <JCHEM_AVERAGE_POLARIZABILITY>
35.00492155490242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-2-(2,4-dinitrophenoxy)-1-[4-(ethoxycarbonyl)piperazin-1-yl]diazen-1-ium-1-olate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
-1.4045463608050794

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8561810201627744

> <JCHEM_PKA_STRONGEST_BASIC>
-8.110506968436848

> <JCHEM_POLAR_SURFACE_AREA>
166.72

> <JCHEM_REFRACTIVITY>
90.22789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
js-k

> <JCHEM_VEBER_RULE>
0

$$$$