Mrv1909 03112014062D          

 53 56  0  0  0  0            999 V2000
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    0.4759    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3854    0.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    1.0109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0504    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1546   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    1.6551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3030    2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -1.6776    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7930   -2.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1951    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4724    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    2.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589    1.0109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4330    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6323   -0.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8536    0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -2.0682    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  0  0  0  0
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  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
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 13 19  1  6  0  0  0
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 17 23  1  1  0  0  0
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 20 25  1  6  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
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 24 29  1  0  0  0  0
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 30 36  1  6  0  0  0
 34 37  1  0  0  0  0
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 39 42  1  1  0  0  0
 40 43  1  0  0  0  0
 40 44  1  6  0  0  0
 40 45  1  1  0  0  0
 43 46  1  1  0  0  0
 44 47  1  0  0  0  0
  6  8  1  0  0  0  0
  9 13  1  0  0  0  0
 20 21  1  0  0  0  0
 34 35  1  0  0  0  0
 41 43  1  0  0  0  0
  7 48  1  1  0  0  0
 10 49  1  6  0  0  0
 24 50  1  1  0  0  0
 34 51  1  6  0  0  0
 37 52  1  1  0  0  0
M  CHG  2  32  -1  53   1
M  END
> <DATABASE_ID>
DBSALT001710

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]1(C[C@@H](C)[C@]([H])(O1)[C@]1(CC)CC[C@@]([H])(O1)[C@@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@H](C)[C@H](OC)[C@@H](C)C([O-])=O)O1)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O11.Na/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40;/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40);/q;+1/p-1/t19-,20+,21+,22+,23+,24+,25-,26-,27+,28-,29-,30-,31-,33+,34-,35+,36-;/m0./s1

> <INCHI_KEY>
XOIQMTLWECTKJL-PDHYURILSA-M

> <FORMULA>
C36H61NaO11

> <MOLECULAR_WEIGHT>
692.863

> <EXACT_MASS>
692.41115706

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998358637480641

> <JCHEM_AVERAGE_POLARIZABILITY>
73.35011659710025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2R,3S,4R)-4-[(2R,5R,7S,8R,9S)-2-[(2S,2'S,3'R,5R,5'S)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
4.816267208666666

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.10724831331534

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.23615976355167

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928957471028724

> <JCHEM_POLAR_SURFACE_AREA>
156.20000000000002

> <JCHEM_REFRACTIVITY>
183.21690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001710

> <NAME>
Monensin sodium

> <DRUG_DRUGBANK_ID>
DB11430

> <DRUG_NAME>
Monensin

> <CAS_NUMBER>
22373-78-0

> <UNII>
1GS872GAFV

$$$$