Mrv1909 01012023462D          

 21 21  0  0  0  0            999 V2000
   -1.0712    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    0.8293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0712   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.4181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3628    1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -0.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -0.8258    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7831   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -1.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.4112    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4985   -0.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -0.3973    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9257    0.0173    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  2  0  0  0  0
  8 11  1  0  0  0  0
M  CHG  4  14   1  18  -1  20   1  21  -1
M  END
> <DATABASE_ID>
DB13294

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N5O5/c12-15-13-5-10(18)14-9(6-17)11(19)7-1-3-8(4-2-7)16(20)21/h1-4,9,11,17,19H,5-6H2,(H,14,18)/t9-,11-/m1/s1

> <INCHI_KEY>
SGRUZFCHLOFYHZ-MWLCHTKSSA-N

> <FORMULA>
C11H13N5O5

> <MOLECULAR_WEIGHT>
295.255

> <EXACT_MASS>
295.091668539

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1870907663302788e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
26.90979333830332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-azido-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-0.39972845466666634

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.559621722342207

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.936256515682805

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794834475546165

> <JCHEM_POLAR_SURFACE_AREA>
142.13

> <JCHEM_REFRACTIVITY>
70.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meladrazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Azidamfenicol

> <SYNONYMS>
Azidamfenicol; Azidamfenicolum; Azidanfenicol

> <INTERNATIONAL_BRANDS>
Berlicetin; Thilocof

$$$$