Mrv0541 04191212162D          

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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01098

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1

> <INCHI_KEY>
BPRHUIZQVSMCRT-VEUZHWNKSA-N

> <FORMULA>
C22H28FN3O6S

> <MOLECULAR_WEIGHT>
481.538

> <EXACT_MASS>
481.168284538

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990009488003396

> <JCHEM_AVERAGE_POLARIZABILITY>
48.54601897888331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.9229604620000003

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.648204462309941

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0000339981567

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6184133044472442

> <JCHEM_POLAR_SURFACE_AREA>
140.92000000000002

> <JCHEM_REFRACTIVITY>
121.43829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01098

> <SECONDARY_ACCESSION_NUMBERS>
APRD00546

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rosuvastatin

> <SYNONYMS>
(3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid; (3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid; Rosuvastatin; Rosuvastatina

> <PRODUCTS>
Ach-rosuvastatin; Act Rosuvastatin; Ag-rosuvastatin; Ag-rosuvastatin Calcium; Apo-rosuvastatin; Auro-rosuvastatin; Bio-rosuvastatin; Crestor; Crestor - 10mg; Crestor - 20mg; Crestor - 40mg; Crestor - 5mg; Dom-rosuvastatin; Ezallor Sprinkle; Ipg-rosuvastatin; Jamp Rosuvastatin Calcium; Jamp-rosuvastatin; M-rosuvastatin; Mar-rosuvastatin; Med-rosuvastatin; Mint-rosuvastatin; Mylan-rosuvastatin; Novo-rosuvastatin; Nra-rosuvastatin; Nra-rosuvastatin Tablets; Ntp-rosuvastatin; PMS-rosuvastatin; Priva-rosuvastatin; Prz-rosuvastatin; Q-rosuvastatin; Riva-rosuvastatin; Rosuvastatin; Rosuvastatin Calcium; Rosuvastatin and Ezetimibe; Rosuvastatin calcium; Roszet; Sandoz Rosuvastatin; Taro-rosuvastatin; Teva-rosuvastatin

> <INTERNATIONAL_BRANDS>
Astende; Cirantan; Cresadex; Provisacor ; Razel; Rosedex; Rosimol; Rosumed; Rosustatin; Rosuvas; Rosuvast; Rosvel; Rovartal; Simestat; Sinlip; Visacor; Vivacor

> <SALTS>
Rosuvastatin calcium; Rosuvastatin zinc

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