Mrv1572004221603132D          

 38 39  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    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
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   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
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  1  0  0  0
 10  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  6  1  0  0  0  0
  7 19  1  6  0  0  0
  8 20  1  1  0  0  0
 11 21  1  6  0  0  0
 22  2  1  0  0  0  0
 22 10  1  0  0  0  0
 12 22  1  6  0  0  0
 23 10  2  0  0  0  0
 13 24  1  1  0  0  0
 14 25  1  6  0  0  0
 26  3  1  0  0  0  0
 16 26  1  6  0  0  0
 27  9  1  0  0  0  0
 27 17  1  0  0  0  0
 15 28  1  1  0  0  0
 17 28  1  1  0  0  0
  7 29  1  6  0  0  0
  8 30  1  6  0  0  0
  9 31  1  1  0  0  0
 11 32  1  1  0  0  0
 12 33  1  1  0  0  0
 13 34  1  6  0  0  0
 14 35  1  1  0  0  0
 15 36  1  6  0  0  0
 16 37  1  6  0  0  0
 17 38  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM016569

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(N)[C@]1([H])CC[C@@]([H])(N)[C@@]([H])(O[C@]2([H])[C@@]([H])(N)[C@]([H])(O)[C@]([H])(OC)[C@@]([H])(N(C)C(=O)CN)[C@@]2([H])O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1

> <INCHI_KEY>
BIDUPMYXGFNAEJ-APGVDKLISA-N

> <FORMULA>
C17H35N5O6

> <MOLECULAR_WEIGHT>
405.496

> <EXACT_MASS>
405.258733867

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
41.9459870118735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-{[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy}-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-3.9642858359999993

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
13.772332564542012

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.156809603312865

> <JCHEM_PKA_STRONGEST_BASIC>
9.828069809562122

> <JCHEM_POLAR_SURFACE_AREA>
192.53999999999994

> <JCHEM_REFRACTIVITY>
99.27349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
astromicin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Astromicin

> <CAS>
55779-06-1

$$$$