Mrv1909 12022222402D          

 17 17  0  0  1  0            999 V2000
   -0.2691   -3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1598   -2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8743   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -4.5650    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7276   -4.8200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3298   -5.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_ID>
DB17304

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB17304

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Doranidazole

> <SYNONYMS>
(2rs,3sr)-3-((2-nitroimidazol-1-yl)methoxy)butane-1,2,4-triol; 1,2,4-butanetriol, 3-((2-nitro-1h-imidazol-1-yl)methoxy)-, (2r,3s)-rel-

$$$$