Mrv1652302241718322D          

 33 34  0  0  1  0            999 V2000
   -0.6921    0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -0.5801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0223   -0.9926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7368   -0.5801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7368    0.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0223    0.6574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0223    1.4824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    1.4824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1657    1.8949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1657    2.7199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4513    3.1324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7368    2.7199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7368    1.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    3.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    3.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    3.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -1.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -2.2301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6921   -3.0551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4066   -3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -3.0551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1211   -2.2301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4066   -1.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -2.2301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -3.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -3.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -0.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 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
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 11 18  1  6  0  0  0
 10 19  1  1  0  0  0
  4 20  1  1  0  0  0
  3 21  1  6  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 23 31  1  6  0  0  0
  2 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002273

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H37N5O9.ClH/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18;/h5-18,24-28H,1-4,19-23H2;1H/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+;/m0./s1

> <INCHI_KEY>
CVDADWBWFLWJNQ-TWDWGCDDSA-N

> <FORMULA>
C18H38ClN5O9

> <MOLECULAR_WEIGHT>
503.98

> <EXACT_MASS>
503.2358055

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
46.73741569393335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol hydrochloride

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-6.477500564666668

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.132714123366512

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.542335892796647

> <JCHEM_PKA_STRONGEST_BASIC>
9.65608995475385

> <JCHEM_POLAR_SURFACE_AREA>
268.16999999999996

> <JCHEM_REFRACTIVITY>
106.69489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tobramycin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002273

> <NAME>
Tobramycin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00684

> <DRUG_NAME>
Tobramycin

> <CAS_NUMBER>
95188-93-5

> <UNII>
01IX3OU168

$$$$