Mrv1909 12141922022D          

 23 25  0  0  0  0            999 V2000
    0.4124    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13677

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)

> <INCHI_KEY>
SHHKQEUPHAENFK-UHFFFAOYSA-N

> <FORMULA>
C15H19N3O5

> <MOLECULAR_WEIGHT>
321.333

> <EXACT_MASS>
321.132470724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.224656039417074e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
32.118929375309015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl carbamate

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-0.3686553376666652

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.20541544795737

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1710744779217155

> <JCHEM_POLAR_SURFACE_AREA>
101.70999999999998

> <JCHEM_REFRACTIVITY>
83.50999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13677

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboquone

> <SYNONYMS>
Carboquona; Carboquone; Carboquonum

$$$$