798
  Mrv0541 02231215002D          

 33 35  0  0  1  0            999 V2000
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    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
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    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
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    3.5220   -1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    8.8550    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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
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 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
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 26 28  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00798

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gentamicin

> <BRANDS>
Alcomicin; Apogen; Bristagen; G-Mycin; G-Myticin; Garamycin; Garamycin Otic Solution; Genoptic Liquifilm; Genoptic S.O.P.; Gentacidin; Gentafair; Gentak; Gentamar; Gentamcin Sulfate; Jenamicin; Ocu-Mycin; Spectro-Genta; U-gencin

> <CHEMICAL_FORMULA>
C21H43N5O7

> <MOLECULAR_WEIGHT>
477.5954

> <EXACT_MASS>
477.316248755

> <IUPAC_NAME>
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

> <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

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

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_ACIDIC_PKA>
13.16

> <ALOGPS_LOGP>
-1.6

> <JCHEM_LOGP>
-3.1

> <ALOGPS_LOGS>
-1.6

> <JCHEM_POLARIZABILITY>
51.92

> <JCHEM_POLAR_SURFACE_AREA>
199.73

> <JCHEM_REFRACTIVITY>
118.02

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

$$$$