Mrv1909 05112117402D          

 19 18  0  0  0  0            999 V2000
   -3.9170   -0.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -0.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -0.4166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0667   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    0.8334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4919    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    0.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  2  3  2  0  0  0  0
  9 11  1  0  0  0  0
  3  6  1  0  0  0  0
  9 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  4  7  1  6  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 14 19  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11179

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](NCC(C)(C)CN[C@H](C)C(\C)=N\O)C(\C)=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+/t9-,10-/m1/s1

> <INCHI_KEY>
BPNZYADGDZPRTK-UDUYQYQQSA-N

> <FORMULA>
C13H28N4O2

> <MOLECULAR_WEIGHT>
272.393

> <EXACT_MASS>
272.221226158

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.3589785653903634

> <JCHEM_AVERAGE_POLARIZABILITY>
31.257156416149115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N-[(3R)-3-[(3-{[(2R,3E)-3-(hydroxyimino)butan-2-yl]amino}-2,2-dimethylpropyl)amino]butan-2-ylidene]hydroxylamine

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.9303498999280599

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.365335430758766

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.67806719735556

> <JCHEM_PKA_STRONGEST_BASIC>
8.483387834256641

> <JCHEM_POLAR_SURFACE_AREA>
89.24000000000001

> <JCHEM_REFRACTIVITY>
76.9451

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
exametazime

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11179

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Exametazime

> <SYNONYMS>
Exametazima; Exametazime

> <PRODUCTS>
Exametazime HMPAO

> <INTERNATIONAL_BRANDS>
Drax Exametazime

$$$$