Mrv1909 02212020032D          

 31 33  0  0  0  0            999 V2000
    3.2172    2.0624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2172    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    2.8873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8148    2.0624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5023    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3849    0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3849   -0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0723   -0.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7873   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3300   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    3.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7600   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5023   -2.0624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7874   -2.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0724   -2.0624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1899   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -1.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -2.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -3.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  6  1  1  0  0  0  0
 10 14  1  6  0  0  0
  1 15  1  1  0  0  0
  5  7  1  6  0  0  0
  4 16  1  6  0  0  0
 13 17  1  1  0  0  0
  8  7  1  6  0  0  0
 11 18  1  1  0  0  0
  1  2  1  0  0  0  0
  9 19  1  1  0  0  0
  2  3  1  0  0  0  0
 15 20  1  0  0  0  0
  3  4  1  0  0  0  0
 23 27  1  1  0  0  0
 27 28  1  0  0  0  0
 21 14  1  6  0  0  0
 24 29  1  6  0  0  0
  4  5  1  0  0  0  0
 25 30  1  1  0  0  0
  5  6  1  0  0  0  0
 26 31  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13270

> <DATABASE_NAME>
drugbank

> <SMILES>
NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

> <INCHI_KEY>
JJCQSGDBDPYCEO-XVZSLQNASA-N

> <FORMULA>
C18H37N5O8

> <MOLECULAR_WEIGHT>
451.521

> <EXACT_MASS>
451.264213171

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.736280637233836

> <JCHEM_AVERAGE_POLARIZABILITY>
46.1475985975394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-5.329802951666668

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
5

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.132771267720612

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.542554386167716

> <JCHEM_PKA_STRONGEST_BASIC>
9.837947983323748

> <JCHEM_POLAR_SURFACE_AREA>
247.93999999999997

> <JCHEM_REFRACTIVITY>
105.37699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nasonex

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13270

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dibekacin

> <SYNONYMS>
Dibekacin; Dibekacina; Dibekacine; Dibekacinum

> <SALTS>
Dibekacin sulfate

$$$$