3276
  -OEChem-01162023073D

 25 25  0     0  0  0  0  0  0999 V2000
    0.8865   -1.0024    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055    1.3058   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    2.5822   -0.0819 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3797    1.9072    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.7308   -0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -0.7614   -0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -0.0697    0.4682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    1.6518    0.0129 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0152   -0.6754   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.8322   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -0.8834    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    0.3201    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -1.8619   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    0.4791    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.4290    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -1.5076   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    0.2490   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314   -1.3275   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -1.5563    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -0.6087   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.8421   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    0.3817    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946    0.9618    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -2.0270    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    2.1662   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
DB12736

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCNC(=O)CN1C=CN=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)

> <INCHI_KEY>
WCDWBPCFGJXFJZ-UHFFFAOYSA-N

> <FORMULA>
C7H10N4O4

> <MOLECULAR_WEIGHT>
214.181

> <EXACT_MASS>
214.070204818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0274234556865102e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
19.044989457418584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxyethyl)-2-(2-nitro-1H-imidazol-1-yl)acetamide

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-1.0926991986666668

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562783072747145

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.277379124606558

> <JCHEM_PKA_STRONGEST_BASIC>
0.19863603995580031

> <JCHEM_POLAR_SURFACE_AREA>
110.29000000000002

> <JCHEM_REFRACTIVITY>
48.7991

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromopride

> <JCHEM_VEBER_RULE>
0

$$$$