Mrv1718008191817332D          

 58 63  0  0  0  0            999 V2000
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    3.6202    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2323    3.3293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3924   -3.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9051   -0.8836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1805   -0.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8061   -3.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0197    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7301   -0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    1.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -3.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7301    1.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6804   -2.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -2.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675    3.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -2.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1914    3.2288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6553    4.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    4.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0146   -3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    3.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1462   -1.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3072    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    3.3419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8446    2.0687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16  8  1  0  0  0  0
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 23 38  1  0  0  0  0
 11 27  1  1  0  0  0
  8 32  1  1  0  0  0
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 58 13  1  1  0  0  0
M  END
> <DATABASE_ID>
DB14056

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]1(C)CC[C@@]([H])(O1)[C@]1(C)C[C@@H](C)[C@]2(O1)O[C@]([H])(C[C@@]1([H])CC[C@H](C)[C@@]([H])(O1)[C@@H](C)C(O)=O)C[C@@H](OC)[C@H]2C)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1

> <INCHI_KEY>
DANUORFCFTYTSZ-SJSJOXFOSA-N

> <FORMULA>
C40H68O11

> <MOLECULAR_WEIGHT>
724.973

> <EXACT_MASS>
724.47616301

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
81.83889732534027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
6.106805654333334

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.107358615753686

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.070920855650006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.415291260592924

> <JCHEM_POLAR_SURFACE_AREA>
142.37

> <JCHEM_REFRACTIVITY>
189.09760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nigericin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14056

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nigericin

> <SYNONYMS>
Azalomycin M; Helixin C; Polyetherin A

> <SALTS>
Nigericin sodium

$$$$