Mrv1909 12032021292D          

 38 39  0  0  0  0            999 V2000
    1.5417    0.1166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2875    1.3723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5332    1.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8790    2.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5895    2.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0063    1.3716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8250    2.8041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5332    2.7973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7021    2.0805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1251   -0.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5358   -1.3131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3605   -1.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7771   -0.6075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9583    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666    2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    4.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    2.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500    3.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500    0.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    0.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -0.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -1.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -0.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -3.4167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -2.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -4.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -3.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -3.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 14  1  1  0  0  0
  5 15  1  6  0  0  0
  4 15  1  0  0  0  0
  6 16  1  6  0  0  0
 17  6  1  0  0  0  0
  7 18  1  0  0  0  0
 18 17  1  0  0  0  0
  7 19  1  1  0  0  0
 19 20  1  0  0  0  0
  7 21  1  0  0  0  0
  5 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22  8  1  0  0  0  0
  9 23  1  1  0  0  0
  8 24  1  1  0  0  0
  4 25  1  1  0  0  0
  3 26  1  1  0  0  0
  2 27  1  1  0  0  0
 10 28  1  1  0  0  0
 11 29  1  6  0  0  0
 13 30  1  6  0  0  0
 30 31  1  0  0  0  0
 13 32  1  0  0  0  0
  1 32  1  0  0  0  0
 12 33  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003094

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H37N5O8.H2O4S/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;1-5(2,3)4/h6-18,24-27H,1-5,19-23H2;(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+;/m0./s1

> <INCHI_KEY>
GXKUKBCVZHBTJW-USXQJGOZSA-N

> <FORMULA>
C18H39N5O12S

> <MOLECULAR_WEIGHT>
549.59

> <EXACT_MASS>
549.23159289

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.001190162797231

> <JCHEM_AVERAGE_POLARIZABILITY>
45.882412980366276

> <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; sulfuric acid

> <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>
105.377

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibekacin sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003094

> <NAME>
Dibekacin sulfate

> <DRUG_DRUGBANK_ID>
DB13270

> <DRUG_NAME>
Dibekacin

> <CAS_NUMBER>
58580-55-5

> <UNII>
A0869I992Z

$$$$