Mrv1909 02082018542D          

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    1.0717   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03791

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC=CC(OCCCN(CC(C2=CC=CC=C2)C2=CC=CC=C2)CC2=CC=CC(=C2Cl)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)

> <INCHI_KEY>
NAXSRXHZFIBFMI-UHFFFAOYSA-N

> <FORMULA>
C33H31ClF3NO3

> <MOLECULAR_WEIGHT>
582.052

> <EXACT_MASS>
581.194456185

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.026393914251229167

> <JCHEM_AVERAGE_POLARIZABILITY>
58.88349483344638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino)propoxy]phenyl}acetic acid

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
5.520607182787006

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8771787989416566

> <JCHEM_PKA_STRONGEST_BASIC>
8.54219003759785

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
156.03859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03791

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00345

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GW-3965

$$$$