Mrv0541 02231214552D          
 
 32 34  0  0  1  0            999 V2000
   12.1679  -11.8385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1679  -12.6635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8824  -13.0760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5969  -12.6635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5969  -11.8385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8824  -11.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4535  -11.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7490  -11.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4535  -13.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8824  -13.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3224  -13.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3224  -11.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0142  -11.0135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7316  -11.4209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4431  -11.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4372  -10.1784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7199   -9.7709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0084  -10.1885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7375  -12.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1290   -9.7723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2954   -9.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7140   -8.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4266   -8.5328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1389   -8.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8504   -8.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8446   -7.6948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1323   -7.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4207   -7.7078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5834   -8.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5894   -9.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5594   -7.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7028   -7.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
  3 10  1  1  0  0  0
  4 11  1  6  0  0  0
  5 12  1  6  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  1  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 17 22  1  6  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 26 31  1  6  0  0  0
 28 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00684

> <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](N)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H37N5O9/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/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

> <INCHI_KEY>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

> <FORMULA>
C18H37N5O9

> <MOLECULAR_WEIGHT>
467.5145

> <EXACT_MASS>
467.259127807

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.717860794364885

> <JCHEM_AVERAGE_POLARIZABILITY>
47.1732271472622

> <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

> <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>
106.69489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00684

> <SECONDARY_ACCESSION_NUMBERS>
APRD00582

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tobramycin

> <SYNONYMS>
3'-Deoxykanamycin B; Nebramycin 6; O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4))-2-deoxy-D-streptamine; Tobramicina; Tobramycin; Tobramycine; Tobramycinum

> <PRODUCTS>
Aj-tobramycin; Apo-tobramycin; Bethkis; Jamp-tobramycin; Kitabis Pak; Nebcin Inj 1.2gm/30ml; Nebcin Inj 10mg/ml; Nebcin Inj 10mg/ml (vantage Vial); Nebcin Inj 40mg/ml; Nebcin Inj 60mg; Nebcin Inj 80mg; PMS-tobramycin 0.3% Ophthalmic Solution; Sandoz Tobramycin; Sandoz Tobramycin / Dexamethasone; TOBI Podhaler; Teva-tobramycin; Tobi; Tobi Podhaler; TobraDex; Tobradex; Tobradex ST; Tobraflex; Tobramycin; Tobramycin Inhalation; Tobramycin Inhalation Solution; Tobramycin Inhalation Solution Pak; Tobramycin Inhalation Solution USP; Tobramycin Injection; Tobramycin Injection USP; Tobramycin Injection, USP; Tobramycin Ophthalmic Solution; Tobramycin Ophthalmic Solution USP 0.3%; Tobramycin Sulfate; Tobramycin and Dexamethasone; Tobramycin and dexamethasone; Tobramycin for Injection; Tobramycin for Injection USP; Tobramycin in Sodium Chloride; Tobrex; Tobrexan; Vantobra; Zylet

> <INTERNATIONAL_BRANDS>
Aktob; Alveoterol; Amgy; Bactob; Belbarmicina; Bideon Biotic; Bioptic; Bramitob; Gernebcin; Nebcin; Obracin; Tobracin; Tobramaxin

> <SALTS>
Tobramycin hydrochloride; Tobramycin sulfate

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