798
  Mrv0541 02231215002D          

 33 35  0  0  1  0            999 V2000
    4.9509   -1.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -0.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194   -0.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    1.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    2.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0300    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0925    2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 24  1  0  0  0  0
 12 29  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00798

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3

> <INCHI_KEY>
InChIKey=CEAZRRDELHUEMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
51.923795808054095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
477.316248755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H43N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,6-diamino-3-({3-amino-6-[1-(methylamino)ethyl]oxan-2-yl}oxy)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-3.1371555293333344

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
477.5954

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.159419991605812

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.5491782180648

> <JCHEM_PKA_STRONGEST_BASIC>
10.183710185453362

> <JCHEM_POLAR_SURFACE_AREA>
199.73000000000002

> <JCHEM_REFRACTIVITY>
118.02069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,6-diamino-3-({3-amino-6-[1-(methylamino)ethyl]oxan-2-yl}oxy)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00798

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gentamicin

> <BRANDS>
Alcomicin; Bristagen; G-Mycin; Garamycin; Genoptic; Gentacidin; Gentafair; Gentak; Gentamar; Jenamicin; Ocu-Mycin; Spectro-Genta; U-gencin

> <SALTS>
Gentamicin Sulfate

$$$$