Mrv1902 04031915432D          

 43 44  0  0  1  0            999 V2000
    6.4675    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    2.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8303    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    3.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4279    2.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1154    1.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.0684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0019    0.6558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0019   -0.1690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6854   -0.5815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4004   -0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.6558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7169   -0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    3.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    1.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -0.9940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1469   -0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -0.9940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8893   -1.8190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1743   -2.2314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4594   -1.8190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5768   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -0.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -3.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -2.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -1.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -1.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -1.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -1.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -2.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -1.4065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1144   -0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
 30 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 11  6  1  0  0  0  0
 15 19  1  6  0  0  0
  6 20  1  1  0  0  0
 10 12  1  6  0  0  0
  9 21  1  6  0  0  0
 18 22  1  1  0  0  0
 13 12  1  6  0  0  0
 16 36  1  1  0  0  0
  6  7  1  0  0  0  0
 14 23  1  1  0  0  0
  7  8  1  0  0  0  0
 20 24  1  0  0  0  0
  8  9  1  0  0  0  0
 27 31  1  1  0  0  0
 31 32  1  0  0  0  0
 25 19  1  6  0  0  0
 28 33  1  6  0  0  0
  9 10  1  0  0  0  0
 29 34  1  1  0  0  0
 10 11  1  0  0  0  0
 30 35  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 36 40  1  0  0  0  0
 40 42  1  0  0  0  0
 42 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001108

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H44N6O10.H2O4S/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22;1-5(2,3)4/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34);(H2,1,2,3,4)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+;/m0./s1

> <INCHI_KEY>
UTUVRPOLEMRKQC-XDJMXTNXSA-N

> <FORMULA>
C22H46N6O14S

> <MOLECULAR_WEIGHT>
650.7

> <EXACT_MASS>
650.279271359

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
56.58897254242666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide; sulfuric acid

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-6.8532721766666675

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.009636566779156

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.49143560896301

> <JCHEM_PKA_STRONGEST_BASIC>
9.985133112369638

> <JCHEM_POLAR_SURFACE_AREA>
297.27

> <JCHEM_REFRACTIVITY>
129.08349999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfatide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001108

> <NAME>
Arbekacin sulfate

> <DRUG_DRUGBANK_ID>
DB06696

> <DRUG_NAME>
Arbekacin

> <CAS_NUMBER>
104931-87-5

> <UNII>
G7395HZ992

$$$$