CB1
  Mrv0541 02231217332D          

 18 19  0  0  0  0            999 V2000
    1.0371    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -0.5693    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4661   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.3943    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3227   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    1.9057    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3918    2.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    2.3182    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  4   7   1   9  -1  16   1  18  -1
M  END
> <DATABASE_ID>
DB04253

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04253

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00837; DB12772

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tretazicar

> <SYNONYMS>
Tretazicar

$$$$