Mrv1572004221604062D          

 37 37  0  0  1  0            999 V2000
    1.1114   -1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.4813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1114    1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8259   -0.0688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4610   -0.0687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7465   -0.4812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4610    0.7563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0320   -0.0687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7465    1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0320    0.7563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5403   -1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    0.7563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1114    1.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -1.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -0.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -0.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    1.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    1.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -1.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -2.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    1.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    1.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -0.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -0.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -0.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    1.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    0.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    1.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    0.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
  4 15  1  1  0  0  0
 12 16  1  4  0  0  0
  5 17  1  6  0  0  0
 17 12  2  0  0  0  0
  6 18  1  1  0  0  0
  7 19  1  1  0  0  0
  8 20  1  6  0  0  0
  9 21  1  1  0  0  0
 10 22  1  6  0  0  0
 23 13  1  0  0  0  0
 24 13  2  0  0  0  0
 25  3  1  0  0  0  0
 25 14  1  0  0  0  0
 11 26  1  1  0  0  0
 14 26  1  1  0  0  0
  3 28  1  6  0  0  0
  4 29  1  6  0  0  0
  5 30  1  1  0  0  0
  6 31  1  6  0  0  0
  7 32  1  6  0  0  0
  8 33  1  1  0  0  0
  9 34  1  1  0  0  0
 10 35  1  1  0  0  0
 11 36  1  6  0  0  0
 14 37  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM017602

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@]1(N)C[C@]([H])(N=C(N)C(O)=O)[C@@]([H])(C)O[C@]1([H])O[C@]1([H])[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N3O9.ClH/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22;/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24);1H/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-;/m1./s1

> <INCHI_KEY>
ZDRBJJNXJOSCLR-NZXABURVSA-N

> <FORMULA>
C14H26ClN3O9

> <MOLECULAR_WEIGHT>
415.82

> <EXACT_MASS>
415.1357571

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.203281750873046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{N'-[(2R,3S,5S,6R)-5-amino-2-methyl-6-{[(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamimidoyl}formic acid hydrochloride

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-6.445845297960923

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.358122121829627

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.576818837854711

> <JCHEM_PKA_STRONGEST_BASIC>
8.355565680930392

> <JCHEM_POLAR_SURFACE_AREA>
221.30999999999997

> <JCHEM_REFRACTIVITY>
82.2804

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kasugamycin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kasugamycin hydrochloride

> <CAS>
19408-46-9

> <SYNONYMS>
{N-[(2R,3S,5S,6R)-5-amino-2-methyl-6-{[(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamimidoyl}formic acid hydrochloride

$$$$