62858
  -OEChem-01012018463D

 34 34  0     1  0  0  0  0  0999 V2000
    0.2154   -0.3955    2.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    2.5897   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -1.0771   -1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4572    0.3869   -0.1061 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.9293   -1.6337   -0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    0.4422    0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6098   -0.5159   -0.3098 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6115   -0.6828   -0.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653   -0.4989    0.0824 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8233   -0.3336    0.4754 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8224    0.2863   -0.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1419    0.4938    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5919    0.2255    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    1.2242   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    1.2177    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -1.0064    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.2653   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    0.9706    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -1.2533   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480   -0.2649    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    0.0907    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -0.7448   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    1.5101    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    1.0315   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    1.0728   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.1467    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    2.1837    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -1.7927   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -0.2333    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    1.7641    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -2.2283   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    3.1220   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -0.1476    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    1.1653    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  4   4  -1   7   1   9   1  10  -1
M  END
> <DATABASE_ID>
DB13294

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$