Mrv1909 11252105292D          

 33 28  0  0  0  0            999 V2000
   -2.2550   -0.2134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2550    0.6005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9779   -0.6261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5550   -0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6923   -0.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9779   -1.4514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8320    0.5948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6837    0.6203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9779    1.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -1.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    1.0388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -1.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    0.5805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3953    1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    1.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -1.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    1.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    0.8712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -0.2430    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391    0.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597    0.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803   -0.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -1.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  1  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 10 17  1  0  0  0  0
 11 18  1  1  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  6  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 19 21  1  0  0  0  0
 10 24  1  1  0  0  0
  1 25  1  1  0  0  0
  2 26  1  6  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001637

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.Cl.Cl.[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O7.2ClH.5H2O/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;;;;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1

> <INCHI_KEY>
DCHJOVNPPSBWHK-UXXUFHFZSA-N

> <FORMULA>
C14H36Cl2N2O12

> <MOLECULAR_WEIGHT>
495.34

> <EXACT_MASS>
494.16453

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0000598459437517

> <JCHEM_AVERAGE_POLARIZABILITY>
33.36729253372676

> <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 pentahydrate dihydrochloride

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.2443454322787

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.287085050939

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.526222037276575

> <JCHEM_PKA_STRONGEST_BASIC>
9.23080560394278

> <JCHEM_POLAR_SURFACE_AREA>
129.51000000000002

> <JCHEM_REFRACTIVITY>
75.43620000000001

> <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 pentahydrate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001637

> <NAME>
Spectinomycin hydrochloride pentahydrate

> <DRUG_DRUGBANK_ID>
DB00919

> <DRUG_NAME>
Spectinomycin

> <CAS_NUMBER>
22189-32-8

> <UNII>
HWT06H303Z

$$$$