Mrv1652306031609452D          

 43 45  0  0  1  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21  2  1  6  0  0  0
 21  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22  8  1  0  0  0  0
 11 23  1  1  0  0  0
 12 24  1  1  0  0  0
 25  3  1  0  0  0  0
 18 25  1  6  0  0  0
 26  4  1  0  0  0  0
 13 26  1  1  0  0  0
 14 27  1  6  0  0  0
 15 28  1  6  0  0  0
 21 29  1  1  0  0  0
 30  9  1  0  0  0  0
 30 20  1  0  0  0  0
 31 10  1  0  0  0  0
 31 19  1  0  0  0  0
 16 32  1  1  0  0  0
 19 32  1  1  0  0  0
 17 33  1  6  0  0  0
 20 33  1  6  0  0  0
 11 34  1  6  0  0  0
 12 35  1  6  0  0  0
 13 36  1  6  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  1  0  0  0
 17 40  1  1  0  0  0
 18 41  1  1  0  0  0
 19 42  1  6  0  0  0
 20 43  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045847

> <DATABASE_NAME>
chemdb

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

> <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-IULVMANBSA-N

> <FORMULA>
C21H41N5O7

> <MOLECULAR_WEIGHT>
475.587

> <EXACT_MASS>
475.30059868

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
49.92583961751482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{[(1S,2R,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>
199.72999999999996

> <JCHEM_REFRACTIVITY>
119.84389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
netilmicin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Netilimicin

$$$$