Mrv1572004221607022D          

 16 17  0  0  0  0            999 V2000
   -3.6603    4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    3.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011    5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8426    4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    4.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142    4.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12172

> <DATABASE_NAME>
drugbank

> <SMILES>
O=N(=O)C1=CN=CN1CCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2

> <INCHI_KEY>
MDJFHRLTPRPZLY-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O3

> <MOLECULAR_WEIGHT>
226.236

> <EXACT_MASS>
226.106590327

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.996135336287587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(5-nitro-1H-imidazol-1-yl)ethyl]morpholine

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.09212887266666706

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.989639977964553

> <JCHEM_POLAR_SURFACE_AREA>
76.11

> <JCHEM_REFRACTIVITY>
57.5811

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
esclama

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12172

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nimorazole

> <SYNONYMS>
Nimorazole

$$$$