Mrv1572004221604452D          

 33 33  0  0  1  0            999 V2000
   -3.2497    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -0.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    0.4524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8207   -0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.4524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0371   -0.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7516   -0.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0371    0.8649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3227   -0.3726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3227    0.4524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1063    0.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1063   -0.3726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4661    0.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -1.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -1.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -0.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    1.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -1.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -0.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    1.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    0.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    1.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -1.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
  7 15  1  6  0  0  0
 16  3  1  0  0  0  0
  8 16  1  6  0  0  0
 17  6  2  0  0  0  0
  9 18  1  1  0  0  0
 10 19  1  1  0  0  0
 14 20  1  6  0  0  0
 21  5  1  0  0  0  0
 21 13  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
  5 26  1  6  0  0  0
  7 27  1  1  0  0  0
  8 28  1  1  0  0  0
  9 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 12 32  1  1  0  0  0
 13 33  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018314

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.Cl.[H][C@@]1(C)CC(=O)[C@]2(O)O[C@]3([H])[C@@]([H])(NC)[C@@]([H])(O)[C@@]([H])(NC)[C@]([H])(O)[C@@]3([H])O[C@]2([H])O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1

> <INCHI_KEY>
FOGDPGQSHLLYIK-XYQGXRRISA-N

> <FORMULA>
C14H26Cl2N2O7

> <MOLECULAR_WEIGHT>
405.27

> <EXACT_MASS>
404.1117066

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
33.3632999080919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0³,⁸]tetradecan-7-one dihydrochloride

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.369337286793145

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.2837099858573

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.576981246087254

> <JCHEM_PKA_STRONGEST_BASIC>
9.398081590100478

> <JCHEM_POLAR_SURFACE_AREA>
129.51000000000002

> <JCHEM_REFRACTIVITY>
75.43620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prospec dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Spectinomycin dihydrochloride

> <CAS>
21736-83-4

$$$$