Mrv0541 08011315002D          
 
 50 55  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  1 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB08827

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)

> <INCHI_KEY>
MBBCVAKAJPKAKM-UHFFFAOYSA-N

> <FORMULA>
C39H37F6N3O2

> <MOLECULAR_WEIGHT>
693.7204

> <EXACT_MASS>
693.278996673

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9912189322600033

> <JCHEM_AVERAGE_POLARIZABILITY>
68.1332452598211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,2,2-trifluoroethyl)-9-(4-{4-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]piperidin-1-yl}butyl)-9H-fluorene-9-carboxamide

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
7.904654486999999

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.56212288345403

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.265905066296796

> <JCHEM_PKA_STRONGEST_BASIC>
9.052892350958397

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
181.7272999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08827

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lomitapide

> <SYNONYMS>
Lomitapida; Lomitapide; Lomitapidum

> <PRODUCTS>
Juxtapid; Lojuxta

> <INTERNATIONAL_BRANDS>
Lojuxta

> <SALTS>
Lomitapide mesylate

$$$$