Mrv1572010291512042D          

 17 18  0  0  0  0            999 V2000
    1.9109   -0.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -1.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    0.4398    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7592    1.2238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    1.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    1.6395    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    1.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  5  6  1  0  0  0  0
 10 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 13 16  2  0  0  0  0
  2  3  1  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  2   7   1  12  -1
M  END
> <DATABASE_ID>
CHEM018178

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3

> <INCHI_KEY>
XLFWDASMENKTKL-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O4

> <MOLECULAR_WEIGHT>
242.235

> <EXACT_MASS>
242.101504947

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.73803531577071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(ethoxycarbonyl)azanidyl]-3-(morpholin-4-yl)-1,2,3λ⁵-oxadiazol-3-ylium

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.0168913401384128

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.158387817685217

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.991301077599376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.155905039477173

> <JCHEM_POLAR_SURFACE_AREA>
77.91

> <JCHEM_REFRACTIVITY>
76.99079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(ethoxycarbonyl)azanidyl]-3-(morpholin-4-yl)-1,2,3λ⁵-oxadiazol-3-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Molsidomine

> <CAS>
25717-80-0

$$$$