Mrv1909 11252105302D          

 27 28  0  0  0  0            999 V2000
   -1.3885   -0.2134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3885    0.6005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1115   -0.6261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6884   -0.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    1.0246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8259   -0.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1115   -1.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -0.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0345    0.5949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8174    0.6204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1115    1.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259   -1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461   -0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -1.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    0.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289    1.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -1.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    0.5805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5289    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    1.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -1.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    1.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347    0.2109    0.0000 Cl  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>
DBSALT000380

> <DATABASE_NAME>
drugbank

> <SMILES>
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.ClH/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;1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;/m1./s1

> <INCHI_KEY>
BIPVCOUVVAMJMZ-MTTMTQIXSA-N

> <FORMULA>
C14H25ClN2O7

> <MOLECULAR_WEIGHT>
368.811

> <EXACT_MASS>
368.135028871

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2951717397446743

> <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 hydrochloride

> <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>
DBSALT000380

> <NAME>
Spectinomycin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00919

> <DRUG_NAME>
Spectinomycin

> <CAS_NUMBER>
22193-75-5

> <UNII>
HL7KC2YV22

$$$$