Mrv1572004221605292D          

 57 58  0  0  1  0            999 V2000
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    3.8746   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1602   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8746   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7312   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6425    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4457    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  1  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  1  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 16  1  0  0  0  0
 23  4  1  0  0  0  0
 24  6  1  0  0  0  0
  9 25  1  6  0  0  0
 10 26  1  1  0  0  0
 14 27  1  1  0  0  0
 11 28  1  1  0  0  0
 28 20  2  0  0  0  0
 29  7  1  0  0  0  0
 12 30  1  6  0  0  0
 15 31  1  1  0  0  0
 16 32  1  6  0  0  0
 17 33  1  1  0  0  0
 20 34  1  4  0  0  0
 35  8  1  0  0  0  0
 35 21  1  0  0  0  0
 36 13  1  0  0  0  0
 36 22  1  0  0  0  0
 18 37  1  1  0  0  0
 21 37  1  6  0  0  0
 19 38  1  6  0  0  0
 22 38  1  6  0  0  0
 43 39  1  0  0  0  0
 43 40  1  0  0  0  0
 43 41  2  0  0  0  0
 43 42  2  0  0  0  0
  8 44  1  6  0  0  0
  9 45  1  1  0  0  0
 10 46  1  6  0  0  0
 11 47  1  6  0  0  0
 12 48  1  6  0  0  0
 13 49  1  6  0  0  0
 14 50  1  6  0  0  0
 15 51  1  1  0  0  0
 16 52  1  1  0  0  0
 17 53  1  6  0  0  0
 18 54  1  1  0  0  0
 19 55  1  1  0  0  0
 21 56  1  1  0  0  0
 22 57  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019182

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(O)(=O)=O.[H][C@](O)(CCN)C(O)=N[C@]1([H])C[C@]([H])(N)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CN)CC[C@@]2([H])N)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(N)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H44N6O10.H2O4S/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22;1-5(2,3)4/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34);(H2,1,2,3,4)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+;/m0./s1

> <INCHI_KEY>
UTUVRPOLEMRKQC-XDJMXTNXSA-N

> <FORMULA>
C22H46N6O14S

> <MOLECULAR_WEIGHT>
650.7

> <EXACT_MASS>
650.279271359

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
56.805490537740965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <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,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanimidic acid; sulfuric acid

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-8.640353287417426

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.763527830250418

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9906731214938125

> <JCHEM_PKA_STRONGEST_BASIC>
10.14267567661095

> <JCHEM_POLAR_SURFACE_AREA>
300.76

> <JCHEM_REFRACTIVITY>
129.60519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e+01 g/l

> <JCHEM_TRADITIONAL_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,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanimidic acid; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Arbekacin sulfate

> <CAS>
104931-87-5

$$$$