Mrv0541 08261312302D          

 51 52  0  0  1  0            999 V2000
   -0.4558   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -1.3667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4021   -0.1292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1165   -1.3667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4021   -1.7792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1703    1.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5992    1.9333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8848    2.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2586   -0.5417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6876   -0.5417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8848    0.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9731   -1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    2.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    3.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    0.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    0.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    1.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -0.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -2.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -2.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    0.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -2.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    2.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    2.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    2.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    1.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    0.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -0.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    0.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  1  0  0  0
  9  8  1  0  0  0  0
 10  4  1  1  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
  5 20  1  1  0  0  0
  6 21  1  1  0  0  0
  7 22  1  6  0  0  0
 11 23  1  1  0  0  0
 24  4  1  0  0  0  0
  8 25  1  6  0  0  0
 12 26  1  6  0  0  0
 13 27  1  6  0  0  0
 14 28  1  1  0  0  0
 29  9  1  0  0  0  0
 29 17  1  0  0  0  0
 30 10  1  0  0  0  0
 30 18  1  0  0  0  0
 15 31  1  6  0  0  0
 17 31  1  6  0  0  0
 16 32  1  6  0  0  0
 18 32  1  6  0  0  0
 37 33  1  0  0  0  0
 37 34  1  0  0  0  0
 37 35  2  0  0  0  0
 37 36  2  0  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
  9 42  1  6  0  0  0
 10 43  1  6  0  0  0
 11 44  1  6  0  0  0
 12 45  1  1  0  0  0
 13 46  1  1  0  0  0
 14 47  1  6  0  0  0
 15 48  1  1  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
 18 51  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000317

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H37N5O9.H2O4S/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18;1-5(2,3)4/h5-18,24-28H,1-4,19-23H2;(H2,1,2,3,4)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+;/m0./s1

> <INCHI_KEY>
ZEUUPKVZFKBXPW-TWDWGCDDSA-N

> <FORMULA>
C18H39N5O13S

> <MOLECULAR_WEIGHT>
565.593

> <EXACT_MASS>
565.226507049

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.717860794364884

> <JCHEM_AVERAGE_POLARIZABILITY>
47.10610332924807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-6.477500564666668

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
5

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.132714123366512

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.542335892796645

> <JCHEM_PKA_STRONGEST_BASIC>
9.65608995475385

> <JCHEM_POLAR_SURFACE_AREA>
268.16999999999996

> <JCHEM_REFRACTIVITY>
106.69489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000317

> <NAME>
Tobramycin sulfate

> <DRUG_DRUGBANK_ID>
DB00684

> <DRUG_NAME>
Tobramycin

> <CAS_NUMBER>
49842-07-1

> <UNII>
HJT0RXD7JK

$$$$