Mrv1572004221603162D          

 44 46  0  0  1  0            999 V2000
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   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  1  0  0  0
 12 10  1  0  0  0  0
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 15  8  1  0  0  0  0
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 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
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 19  4  1  0  0  0  0
  7 20  1  6  0  0  0
  8 21  1  1  0  0  0
  9 22  1  1  0  0  0
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 24  5  1  0  0  0  0
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 28  6  1  0  0  0  0
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  7 33  1  1  0  0  0
  8 34  1  6  0  0  0
  9 35  1  6  0  0  0
 10 36  1  6  0  0  0
 11 37  1  6  0  0  0
 12 38  1  1  0  0  0
 13 39  1  1  0  0  0
 14 40  1  6  0  0  0
 15 41  1  1  0  0  0
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 17 43  1  1  0  0  0
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M  END
> <DATABASE_ID>
CHEM016665

> <DATABASE_NAME>
chemdb

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

> <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_POLARIZABILITY>
45.98370973252222

> <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_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.132839127476881

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.542764098344968

> <JCHEM_PKA_STRONGEST_BASIC>
9.956986298751204

> <JCHEM_POLAR_SURFACE_AREA>
247.9399999999999

> <JCHEM_REFRACTIVITY>
105.37699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibekacin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dibekacin

> <CAS>
34493-98-6

$$$$