Mrv0541 07091309122D          

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M  END
> <DATABASE_ID>
DBMET00352

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)

> <INCHI_KEY>
CZBPKFICAYVHHM-UHFFFAOYSA-N

> <FORMULA>
C33H35FN2O6

> <MOLECULAR_WEIGHT>
574.6392

> <EXACT_MASS>
574.247915067

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1021749387506488

> <JCHEM_AVERAGE_POLARIZABILITY>
61.04191688069797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)-C-hydroxycarbonimidoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
6.461038115666667

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.131681565991913

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.262363448288429

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5133913230132526

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
160.93440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00352

> <NAME>
ortho-hydroxyatorvastatin

$$$$