479
  Mrv0541 02231214422D          

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    7.0944   -0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0944    1.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   -2.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7444   -0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   -2.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7445   -3.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -3.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.6976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.2850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -0.9525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5070   -1.6669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    2.7601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    3.1726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3319   -1.6669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089    2.7601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7444   -2.3814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089    1.9351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3320   -3.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5070   -3.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00479

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1

> <INCHI_KEY>
InChIKey=LKCWBDHBTVXHDL-RMDFUYIESA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
58.19838164009131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
585.285736487

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H43N5O13

> <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

> <ALOGPS_LOGP>
-3.22

> <JCHEM_LOGP>
-8.584382674

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
585.6025

> <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>
129.84099999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amikacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00479

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amikacin

> <SYNONYMS>
Amikacin; Amikacina; Amikacine; Amikacinum

> <BRANDS>
Amexel; Amikin; Amukin; Biklin; Erkacin; Farcyclin; Flexelite; Kamin; Novamin; Selaxa; Selemycin; Sikacin; Tipkin; Tybikin; Ukaject; Unikin; Uzix; Xylanal

> <SALTS>
Amikacin Sulfate

$$$$