Mrv2304 09122316452D          

 42 43  0  0  1  0            999 V2000
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   -4.1503   -0.0236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    0.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -0.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753   -0.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    2.8128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    2.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6798    1.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.1687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9098    0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    0.5875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3947   -0.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    1.3412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5809    2.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    1.4274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2218    2.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    0.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5206   -0.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -0.0798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8796   -0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5440   -1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -1.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -2.0822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1548   -2.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -1.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9753   -2.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -1.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -2.8358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8193   -3.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -2.9221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1783   -3.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -2.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2085   -2.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    1.1687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8850    0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    1.9533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4396    2.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    3.2633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7268    3.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    3.6758    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
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 22  1  0  0  0  0
 34 35  1  1  0  0  0
 36  9  1  0  0  0  0
 36 37  1  6  0  0  0
 38 36  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  6  0  0  0
  7 40  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT003347

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H38N4O10.H2O4S/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24;1-5(2,3)4/h4-19,24-29H,3,20-23H2,1-2H3;(H2,1,2,3,4)/t4-,5+,6+,7-,8+,9-,10+,11-,12-,13+,14+,15+,16+,17+,18+,19-;/m0./s1

> <INCHI_KEY>
BOIAUNVCOPGNOT-STOTURBNSA-N

> <FORMULA>
C19H40N4O14S

> <MOLECULAR_WEIGHT>
580.6

> <EXACT_MASS>
580.226173158

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.001445229543985

> <JCHEM_AVERAGE_POLARIZABILITY>
48.31698377821809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol; sulfuric acid

> <JCHEM_LOGP>
-5.597428457666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.95562716326414

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192156201955349

> <JCHEM_PKA_STRONGEST_BASIC>
9.529218383805878

> <JCHEM_POLAR_SURFACE_AREA>
262.37999999999994

> <JCHEM_REFRACTIVITY>
109.00960000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003347

> <NAME>
Exaluren sulfate

> <DRUG_DRUGBANK_ID>
DB17631

> <DRUG_NAME>
Exaluren

$$$$