Mrv1718009291811512D          

 50 50  0  0  1  0            999 V2000
    6.3312    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -3.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -4.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -4.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -4.7184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.1452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1174    1.0922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1174   -0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8319   -0.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8319    0.6797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8318   -1.7952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8318   -2.6202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5463   -3.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2608   -2.6202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2608   -1.7952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5463   -1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -3.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -3.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -1.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    1.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.9172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8318    2.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318    3.1547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5463    3.5672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2608    3.1547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2608    2.3297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1173    3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    1.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    3.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    4.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029    0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -0.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -0.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7403   -1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029    3.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -3.0327    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
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  2  0  0  0  0
 40 11  1  0  0  0  0
 11 41  1  1  0  0  0
 12 40  1  0  0  0  0
 12 26  1  1  0  0  0
 11 13  1  0  0  0  0
 13 28  1  6  0  0  0
 13 14  1  0  0  0  0
 14 27  1  1  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 15 29  1  6  0  0  0
 16 28  1  6  0  0  0
 16 17  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  6  0  0  0
 18 19  1  0  0  0  0
 18 24  1  1  0  0  0
 19 20  1  0  0  0  0
 19 22  1  6  0  0  0
 20 21  1  0  0  0  0
 20 23  1  1  0  0  0
 23 25  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 35 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  1  0  0  0
 33 34  1  0  0  0  0
 33 39  1  6  0  0  0
 34 35  1  0  0  0  0
 34 38  1  1  0  0  0
 35 37  1  6  0  0  0
 36 49  1  0  0  0  0
 41 43  1  0  0  0  0
 47 43  1  0  0  0  0
 47 42  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  2  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000351

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.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)[C@@H](O)[C@H](O)[C@H]2O)[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/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+;;/m0../s1

> <INCHI_KEY>
FXKSEJFHKVNEFI-GCZBSULCSA-N

> <FORMULA>
C22H47N5O21S2

> <MOLECULAR_WEIGHT>
781.759

> <EXACT_MASS>
781.220494971

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
57.727708782135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <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,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide; bis(sulfuric acid)

> <ALOGPS_LOGP>
-3.22

> <JCHEM_LOGP>
-8.584382674

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.70598939175315

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.104233562206012

> <JCHEM_PKA_STRONGEST_BASIC>
9.794402745081491

> <JCHEM_POLAR_SURFACE_AREA>
331.93999999999994

> <JCHEM_REFRACTIVITY>
129.84099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amikacin; bis(sulfuric acid)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000351

> <NAME>
Amikacin sulfate

> <DRUG_DRUGBANK_ID>
DB00479

> <DRUG_NAME>
Amikacin

> <CAS_NUMBER>
39831-55-5

> <UNII>
N6M33094FD

$$$$