Mrv1572004221604472D          

 50 51  0  0  1  0            999 V2000
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    0.9712   -3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7890   -0.6177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4836   -1.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3067   -2.4475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8623    2.4279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9779   -0.9402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4534    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -2.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1948    2.9129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4628   -1.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5274    2.4279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6329    0.2222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1574   -1.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7823    1.6433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6095   -0.7039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -1.8663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8184    3.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6121   -3.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    3.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8218   -1.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    1.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2974    0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2739    0.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7983   -0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0560    1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    0.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  1  0  0  0
  7  3  1  6  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
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  8 21  1  6  0  0  0
 22  3  1  0  0  0  0
 23  9  1  0  0  0  0
 10 24  1  6  0  0  0
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 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
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 17 31  1  1  0  0  0
 36 32  1  0  0  0  0
 36 33  1  0  0  0  0
 36 34  2  0  0  0  0
 36 35  2  0  0  0  0
  4 37  1  6  0  0  0
  5 38  1  6  0  0  0
  6 39  1  6  0  0  0
  7 40  1  1  0  0  0
  8 41  1  1  0  0  0
 42  9  1  0  0  0  0
 10 43  1  1  0  0  0
 11 44  1  6  0  0  0
 12 45  1  6  0  0  0
 13 46  1  6  0  0  0
 14 47  1  1  0  0  0
 15 48  1  6  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018347

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H34N4O10.H2O4S/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17;1-5(2,3)4/h4-17,22-27H,1-3,18-21H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8-,9?,10-,11-,12-,13-,14-,15-,16-,17+;/m1./s1

> <INCHI_KEY>
RTCDDYYZMGGHOE-BJRDGYLYSA-N

> <FORMULA>
C17H36N4O14S

> <MOLECULAR_WEIGHT>
552.55

> <EXACT_MASS>
552.194873029

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
44.29203147691507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol; sulfuric acid

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-6.430578507000001

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.973624259648087

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1938657158369

> <JCHEM_PKA_STRONGEST_BASIC>
9.931338624305102

> <JCHEM_POLAR_SURFACE_AREA>
262.37999999999994

> <JCHEM_REFRACTIVITY>
100.172

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ribostamycin sulfate

> <CAS>
53797-35-6

$$$$