Mrv1572004221606202D          

 19 19  0  0  1  0            999 V2000
    9.0351    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -0.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9985   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8956   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -0.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671   -1.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8517   -2.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540   -2.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6 14  1  6  0  0  0
 15 11  2  0  0  0  0
 16 11  2  0  0  0  0
 17  5  1  0  0  0  0
  7 17  1  1  0  0  0
  6 18  1  6  0  0  0
  7 19  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020037

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](O)(CO)[C@]([H])(CO)OCN1C=CN=C1N(=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_POLARIZABILITY>
22.46577884361787

> <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_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.6459395143637

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.309509304354012

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6871080987846883

> <JCHEM_POLAR_SURFACE_AREA>
133.56

> <JCHEM_REFRACTIVITY>
54.7778

> <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

> <NAME>
Doranidazole

> <CAS>
149838-23-3

$$$$