Mrv1909 03102001302D          

 50 52  0  0  0  0            999 V2000
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   -1.2306    3.9012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1878    3.9012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1878    3.0762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8043    4.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    4.3137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6536    3.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    5.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    5.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5260    1.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626    1.2499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5260    0.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2479   -0.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    0.4620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3974    1.2499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7254    1.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    2.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    0.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9490    0.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    0.0587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3766   -0.7662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    0.4620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8043    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    1.2916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8043    1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    1.7135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6675    1.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    2.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    2.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
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 11  6  1  0  0  0  0
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  8 14  1  1  0  0  0
  7 15  1  1  0  0  0
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 50 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000265

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@@]2([H])O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@@H](O[C@@]2([H])O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H45N5O14.H2O4S/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22;1-5(2,3)4/h5-23,29-36H,1-4,24-28H2;(H2,1,2,3,4)/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1

> <INCHI_KEY>
LJRDOKAZOAKLDU-UDXJMMFXSA-N

> <FORMULA>
C23H47N5O18S

> <MOLECULAR_WEIGHT>
713.707

> <EXACT_MASS>
713.263680415

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.731082191577685

> <JCHEM_AVERAGE_POLARIZABILITY>
59.437953299118995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxane-3,4-diol; sulfuric acid

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-8.308295949333333

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
5

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.902366318365836

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.226663013739758

> <JCHEM_PKA_STRONGEST_BASIC>
9.681358573994746

> <JCHEM_POLAR_SURFACE_AREA>
347.31999999999994

> <JCHEM_REFRACTIVITY>
134.24280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ENTA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000265

> <NAME>
Paromomycin sulfate

> <DRUG_DRUGBANK_ID>
DB01421

> <DRUG_NAME>
Paromomycin

> <CAS_NUMBER>
1263-89-4

> <UNII>
845NU6GJPS

$$$$