Mrv1652307081700002D          

 33 35  0  0  0  0            999 V2000
   -0.1965    0.0970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5169    1.3347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5169    0.5144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3176   -1.8589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9052   -1.1454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1427   -1.8589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1965   -0.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    1.3347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5552   -1.1454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9485    0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    0.5144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1965    1.7520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3176   -0.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    1.7520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3755    1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505   -2.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052   -2.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    0.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    2.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -1.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    2.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -1.1405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  6  0  0  0
  6  4  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  1  0  0  0
  9  8  1  6  0  0  0
 10 17  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  6  0  0  0
  3 23  1  6  0  0  0
 12 24  1  6  0  0  0
 13 25  1  6  0  0  0
 10 26  1  1  0  0  0
 19 27  1  6  0  0  0
 28 30  1  0  0  0  0
 29 10  1  0  0  0  0
 30 16  1  0  0  0  0
 31 24  1  0  0  0  0
 32 21  1  0  0  0  0
 33 31  1  0  0  0  0
 13 15  1  0  0  0  0
 10  6  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00955

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1

> <INCHI_KEY>
CIDUJQMULVCIBT-MQDUPKMGSA-N

> <FORMULA>
C21H41N5O7

> <MOLECULAR_WEIGHT>
475.587

> <EXACT_MASS>
475.30059868

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.758546209094916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-3.529179202333335

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.158974448550211

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.548225162153976

> <JCHEM_PKA_STRONGEST_BASIC>
9.798353036493804

> <JCHEM_POLAR_SURFACE_AREA>
199.73000000000002

> <JCHEM_REFRACTIVITY>
119.84389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-N-ethylsisomicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00955

> <SECONDARY_ACCESSION_NUMBERS>
APRD00232

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Netilmicin

> <SYNONYMS>
1-N-Ethylsisomicin; Netilmicin; Netilmycin

> <PRODUCTS>
Netildex; Netromycin Inj 100mg/ml; Netromycin Inj 50mg/ml

> <SALTS>
Netilmicin sulfate

$$$$