2569
  -OEChem-12141917023D

 42 44  0     1  0  0  0  0  0999 V2000
    1.5067   -0.9053   -2.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315    1.4881   -1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -1.8555    1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    0.2952    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    2.0224    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -2.6750    0.7724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    2.3073   -0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    1.1942    2.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -3.6669   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -3.8074    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    3.4400   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    3.2993    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -1.4495    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    1.0820   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -0.5960   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    0.2285    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    0.7161   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -1.0833    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -0.8563   -0.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9557    0.4885    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    0.2429   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -1.1485   -2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    1.2394    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -3.3781   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356   -4.2649    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -3.6694   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -4.5038    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    3.3018   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    4.1362   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638    3.8961   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    3.0059    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -1.8078   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258    1.3390    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.3761    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664    0.6772    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976   -0.0238   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    1.2295   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -0.2309   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -1.9461   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -1.4706   -3.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    1.8265    3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.5272    3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
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 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  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
M  END
> <DATABASE_ID>
DB13677

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$