164486
  -OEChem-12022217403D

 30 30  0     1  0  0  0  0  0999 V2000
    0.5756    0.3736    0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -0.2717   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    2.0581   -1.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -2.3723    1.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229   -1.8365   -1.3724 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2489   -1.6896   -1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056    0.8519    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    0.0060    0.7428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -1.2689   -0.8587 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8590    0.4742   -0.3770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8897   -0.2842    0.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2015    1.9524   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -1.7448    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    0.9950   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -0.1683   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    1.7345    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    1.1906    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    0.0007   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    0.1929    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    2.5158   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    2.4582    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -1.8481    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -2.2869   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    0.5799   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    2.0769   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    0.6449   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    2.6388    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    1.6397   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    1.5914    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830   -1.9129    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DB17304

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@H](O)[C@H](CO)OCN1C=CN=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2/t6-,7+/m1/s1

> <INCHI_KEY>
FIITXXIVUIXYMI-RQJHMYQMSA-N

> <FORMULA>
C8H13N3O6

> <MOLECULAR_WEIGHT>
247.207

> <EXACT_MASS>
247.080435151

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5242972215783639

> <JCHEM_AVERAGE_POLARIZABILITY>
22.49474836542491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-3-[(2-nitro-1H-imidazol-1-yl)methoxy]butane-1,2,4-triol

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-1.184960409

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.64593704691099

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.309506606884232

> <JCHEM_PKA_STRONGEST_BASIC>
0.03760110908585415

> <JCHEM_POLAR_SURFACE_AREA>
130.88

> <JCHEM_REFRACTIVITY>
53.7736

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$