23009
  -OEChem-10051722413D

 30 31  0     0  0  0  0  0  0999 V2000
    4.5956   -0.5725   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -2.4384   -0.5898 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9976   -1.9505    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176    0.6280    0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    0.7275    0.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    1.7313   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -1.5959   -0.1819 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6297    0.7634   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   -0.7156    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    0.9036   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    0.5746    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.8364    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    0.7438   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -0.2537   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    1.8999    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386    0.3909   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    0.0497   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    1.7660   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467   -1.4800   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.9290    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    1.9262   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    0.2130   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    1.3791    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -0.3361    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -0.1527    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -1.8550    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    0.8891   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    1.4816    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    2.8401    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660   -0.0358   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB12172

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$