Mrv0541 08221314212D          

 53 54  0  0  1  0            999 V2000
    0.6457    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2122    2.0332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3602   -3.3293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7833   -0.4418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6457   -2.0918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7891   -3.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3602   -4.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4977   -0.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -1.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    2.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977    0.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -1.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1571   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    1.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871   -2.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    3.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    3.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    3.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871   -2.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6457   -3.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6457   -1.2668    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  6  0  0  0
  7  3  1  1  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15  4  1  0  0  0  0
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 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19  2  1  0  0  0  0
  4 20  1  6  0  0  0
  5 21  1  6  0  0  0
  8 22  1  1  0  0  0
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  9 24  1  6  0  0  0
 10 25  1  1  0  0  0
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 12 27  1  6  0  0  0
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 14 29  1  6  0  0  0
 30  6  1  0  0  0  0
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 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 15 32  1  1  0  0  0
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 18 33  1  1  0  0  0
 38 34  1  0  0  0  0
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 38 37  2  0  0  0  0
  4 39  1  1  0  0  0
  5 40  1  1  0  0  0
  6 41  1  1  0  0  0
  7 42  1  6  0  0  0
  8 43  1  6  0  0  0
  9 44  1  1  0  0  0
 10 45  1  6  0  0  0
 11 46  1  1  0  0  0
 12 47  1  1  0  0  0
 13 48  1  6  0  0  0
 14 49  1  1  0  0  0
 15 50  1  6  0  0  0
 16 51  1  6  0  0  0
 17 52  1  1  0  0  0
 18 53  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000401

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.[H][C@@]1(N)C[C@]([H])(N)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[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/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1

> <INCHI_KEY>
OOYGSFOGFJDDHP-KMCOLRRFSA-N

> <FORMULA>
C18H38N4O15S

> <MOLECULAR_WEIGHT>
582.577

> <EXACT_MASS>
582.205437256

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.750329297641498

> <JCHEM_AVERAGE_POLARIZABILITY>
47.294568173305755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-7.060913449000002

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.74643646335722

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.109274520068217

> <JCHEM_PKA_STRONGEST_BASIC>
9.53863386649217

> <JCHEM_POLAR_SURFACE_AREA>
282.60999999999996

> <JCHEM_REFRACTIVITY>
106.13449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000401

> <NAME>
Kanamycin sulfate

> <DRUG_DRUGBANK_ID>
DB01172

> <DRUG_NAME>
Kanamycin

> <CAS_NUMBER>
25389-94-0

> <UNII>
J80EX28SMQ

$$$$