Mrv1909 01292017052D          

 17 18  0  0  0  0            999 V2000
    0.9933   -0.5374    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4781   -1.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426   -1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    0.5021    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4481   -2.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    1.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    2.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  2   1   1  11  -1
M  END
> <DATABASE_ID>
DB09282

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
0.9988407366490129

> <JCHEM_AVERAGE_POLARIZABILITY>
23.940868625462645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(ethoxycarbonyl)azanidyl]-3-(morpholin-4-yl)-1,2,3lambda5-oxadiazol-3-ylium

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.0168913401384128

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.935314111071447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1559050389475187

> <JCHEM_POLAR_SURFACE_AREA>
77.91000000000003

> <JCHEM_REFRACTIVITY>
76.99080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09282

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Molsidomine

> <SYNONYMS>
Molsidomina; Molsidomine; Molsidominum

> <INTERNATIONAL_BRANDS>
Angoral; Cardamine; Corvasal; Dilacor; Molsicor; Molsidomina Polfa; Molsidomine Arrow

$$$$