11644726
  -OEChem-05201910493D

 37 38  0     1  0  0  0  0  0999 V2000
    5.0834   -0.6419    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    1.5301   -1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    1.7481    0.3436 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.1396    0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    0.5837    0.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -0.5772    0.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -2.2708   -0.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.3313    0.3853 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5201    1.3988   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    0.6391   -0.8609 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8647   -0.6010   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    1.3697    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    0.1499    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185   -1.4290   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    0.4953    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.9148    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -0.0313    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -1.1012   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -2.8183    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    1.7660   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    2.2975   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -0.1881   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522   -0.3003   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -1.2558   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    2.2223    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    1.7589   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    0.9302    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -0.5541    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -1.8282    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -2.2796   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882    1.0622    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    0.1618    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    2.3227   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -1.0958   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -2.5629   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -2.7929    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -3.8516   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  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 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  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 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
DB15098

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(N1CC(O)CN1CCOCC1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3

> <INCHI_KEY>
GAZGHCHCYRSPIV-UHFFFAOYSA-N

> <FORMULA>
C11H18N4O4

> <MOLECULAR_WEIGHT>
270.289

> <EXACT_MASS>
270.132805076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.607367839699126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-methyl-5-nitro-1H-imidazol-1-yl)-3-(morpholin-4-yl)propan-2-ol

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.5993990840000001

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.372041800030813

> <JCHEM_PKA_STRONGEST_BASIC>
6.4728144448305915

> <JCHEM_POLAR_SURFACE_AREA>
93.66

> <JCHEM_REFRACTIVITY>
66.98010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$