Mrv0541 04101417302D          

 33 35  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  1  0  0  0  0
  1 17  1  1  0  0  0
  2 32  1  0  0  0  0
  2 16  1  1  0  0  0
  1  3  1  0  0  0  0
  3 19  1  6  0  0  0
  3  4  1  0  0  0  0
  4 18  1  1  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  5 20  1  6  0  0  0
  6 19  1  6  0  0  0
  6  7  1  0  0  0  0
 11  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 13 15  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 26 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 24 31  1  6  0  0  0
 25 26  1  0  0  0  0
 25 30  1  1  0  0  0
 26 29  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01172

> <DATABASE_NAME>
drugbank

> <SMILES>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36N4O11/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/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1

> <INCHI_KEY>
SBUJHOSQTJFQJX-NOAMYHISSA-N

> <FORMULA>
C18H36N4O11

> <MOLECULAR_WEIGHT>
484.4986

> <EXACT_MASS>
484.238058014

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.7503292976414992

> <JCHEM_AVERAGE_POLARIZABILITY>
47.57320335432158

> <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

> <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>
106.13449999999996

> <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>
DB01172

> <SECONDARY_ACCESSION_NUMBERS>
APRD00026

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Kanamycin

> <SYNONYMS>
4,6-diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-α-D-glucoside; 4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside; Kanamycin A

> <PRODUCTS>
Kanamycin; Kantrex

> <INTERNATIONAL_BRANDS>
Efficin; Kanamytrex; Kancin; Kancin-L; Winamycin

> <SALTS>
Kanamycin sulfate

$$$$