Mrv1902 01291917072D          

 36 37  0  0  0  0            999 V2000
    0.2258    1.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    0.3433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1560   -0.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -0.9261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3860   -1.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -1.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6914   -2.1747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3558   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -2.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9968   -2.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6981    0.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -0.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0571   -0.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2131    0.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3692    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    0.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.1747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3993    2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433    2.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7584    2.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    1.3348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0872    1.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.9261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4088   -1.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -0.1415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9634    0.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.3033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    0.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
 30  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
 28  5  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002372

> <DATABASE_NAME>
drugbank

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

> <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-YMSVYGIHSA-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>
12.97346923745469

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192961064467939

> <JCHEM_PKA_STRONGEST_BASIC>
9.669054121110559

> <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>
lauric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002372

> <NAME>
Ribostamycin sulfate

> <DRUG_DRUGBANK_ID>
DB03615

> <DRUG_NAME>
Ribostamycin

> <CAS_NUMBER>
53797-35-6

> <UNII>
QFN1QU7PEN

$$$$