Mrv1909 03052018542D          

 57 57  0  0  1  0            999 V2000
    5.6693    0.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693   -0.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4585    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -1.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -3.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -2.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -2.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7082    3.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2860   -2.6693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2860   -1.8327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9855    0.0494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6548    0.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7725   -1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -0.9126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6495   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3606   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -0.1179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6495    0.3004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0614   -0.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6495   -2.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    0.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    1.5551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0717    1.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    1.5551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7409    2.3919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0717    2.8101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3606    2.3919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4939    1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    2.8101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    3.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    2.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -1.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9972   -3.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1722   -1.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000995

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H46N6O13.3H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;3*1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;3*(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>
KWBUARAINLGYMG-JGMIRXPNSA-N

> <FORMULA>
C23H52N6O25S3

> <MOLECULAR_WEIGHT>
908.87

> <EXACT_MASS>
908.21442472

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.531935975067423

> <JCHEM_AVERAGE_POLARIZABILITY>
60.41645134219599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-8.415177746000001

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
6

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
6

> <JCHEM_PKA>
13.193857691471669

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.290324665825167

> <JCHEM_PKA_STRONGEST_BASIC>
9.734546801603596

> <JCHEM_POLAR_SURFACE_AREA>
353.11

> <JCHEM_REFRACTIVITY>
135.90029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-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}oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000995

> <NAME>
Framycetin sulfate

> <DRUG_DRUGBANK_ID>
DB00452

> <DRUG_NAME>
Framycetin

> <CAS_NUMBER>
4146-30-9

> <UNII>
Y3720KZ4TQ

$$$$