Mrv1652302241718322D          

 28 29  0  0  1  0            999 V2000
    3.2617   -0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -0.5739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5472    0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    1.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    0.2511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1183   -0.5739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8328   -0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -0.5739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0251   -0.9864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7396   -0.5739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7396    0.2511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0251    0.6636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3106    0.2511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4038    0.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    1.4886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    0.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -0.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
  6 16  1  0  0  0  0
 14 17  1  6  0  0  0
 17 18  1  0  0  0  0
 13 19  1  6  0  0  0
 12 20  1  6  0  0  0
 20 21  1  0  0  0  0
 11 22  1  1  0  0  0
  6 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002282

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O7.H2O4S/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;1-5(2,3)4/h5,7-13,15-16,18-20H,4H2,1-3H3;(H2,1,2,3,4)/t5-,7-,8+,9+,10+,11-,12-,13+,14+;/m1./s1

> <INCHI_KEY>
XGBFWQUQYQIFLB-MTTMTQIXSA-N

> <FORMULA>
C14H26N2O11S

> <MOLECULAR_WEIGHT>
430.43

> <EXACT_MASS>
430.125730839

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
33.379136833406136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one; sulfuric acid

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.2014580581145644

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.284386772169839

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.501159353978846

> <JCHEM_PKA_STRONGEST_BASIC>
9.170413390466475

> <JCHEM_POLAR_SURFACE_AREA>
129.51000000000002

> <JCHEM_REFRACTIVITY>
75.43619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002282

> <NAME>
Spectinomycin sulfate

> <DRUG_DRUGBANK_ID>
DB00919

> <DRUG_NAME>
Spectinomycin

> <CAS_NUMBER>
23312-56-3

> <UNII>
BZ0H4TLF9X

$$$$