89105
  -OEChem-10051720313D

 26 27  0     0  0  0  0  0  0999 V2000
    2.2521    2.9418    0.0202 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5003    1.1363   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -1.8598   -1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    2.6488    0.0235 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5092    0.7029   -0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -1.1619   -0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.6952    0.0008 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4650    1.3960    0.0042 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8359   -1.8813    1.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -2.4684   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3523    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -0.5060   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.8861   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -1.2763   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.6544   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    1.5079    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    0.7377   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -1.4923   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -2.5425   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -2.9049   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -2.6828    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -2.3465    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -2.3625   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    2.5932    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187   -1.5949    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -2.4692    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  4   1  -1   4  -1   7   1   8   1
M  END
> <DATABASE_ID>
DB04253

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=CC(N2CC2)=C(C=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)

> <INCHI_KEY>
WOCXQMCIOTUMJV-UHFFFAOYSA-N

> <FORMULA>
C9H8N4O5

> <MOLECULAR_WEIGHT>
252.1836

> <EXACT_MASS>
252.049469386

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001047592984801341

> <JCHEM_AVERAGE_POLARIZABILITY>
21.615959129021974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(aziridin-1-yl)-2,4-dinitrobenzamide

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.6403734043333335

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.979760104781684

> <JCHEM_PKA_STRONGEST_BASIC>
-2.358750692136498

> <JCHEM_POLAR_SURFACE_AREA>
132.38

> <JCHEM_REFRACTIVITY>
60.23700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$