Mrv0541 08221314112D          

 38 38  0  0  1  0            999 V2000
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   -0.7967   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6323   -1.6775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4901   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2256   -0.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -2.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -2.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -2.5025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2256    2.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -0.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -0.8525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.8525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
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 23 13  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 16  1  0  0  0  0
 26 22  2  0  0  0  0
 27 18  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  1  0  0  0  0
 19 29  1  1  0  0  0
 20 30  1  1  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 33  5  1  0  0  0  0
 33 14  1  0  0  0  0
 35 10  1  0  0  0  0
 36 11  1  0  0  0  0
 19 37  1  1  0  0  0
 20 38  1  1  0  0  0
M  CHG  2  32  -1  34   1
M  END
> <DATABASE_ID>
DBSALT000330

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H]\C(=C(\[H])[C@@]([H])(O)C[C@@]([H])(O)CC([O-])=O)C1=C(C2=CC=C(F)C=C2)C(COC)=C(N=C1C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34FNO5.Na/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4;/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32);/q;+1/p-1/b11-10+;

> <INCHI_KEY>
GPUADMRJQVPIAS-ASTDGNLGSA-M

> <FORMULA>
C26H33FNNaO5

> <MOLECULAR_WEIGHT>
481.5321

> <EXACT_MASS>
481.224046051

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9622903995864016

> <JCHEM_AVERAGE_POLARIZABILITY>
49.258847423556475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
2.6681542381694316

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.649338048923237

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.049301817086692

> <JCHEM_PKA_STRONGEST_BASIC>
5.579559433437144

> <JCHEM_POLAR_SURFACE_AREA>
102.71000000000002

> <JCHEM_REFRACTIVITY>
137.66029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000330

> <NAME>
Cerivastatin sodium

> <DRUG_DRUGBANK_ID>
DB00439

> <DRUG_NAME>
Cerivastatin

> <CAS_NUMBER>
143201-11-0

> <UNII>
6Q18G1060S

$$$$