44129648
  -OEChem-10051722443D

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    3.9724    0.5481    1.0863 N   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8513    2.6366    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.6147   -2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -1.7505    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12341

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZHPMYDSXGRRERG-DEOSSOPVSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC(=CC(C)=C1)[C@@H]1CCCN1CC1=CC=C(OC2=CC=C(C=C2F)C(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1

> <INCHI_KEY>
ZHPMYDSXGRRERG-DEOSSOPVSA-N

> <FORMULA>
C26H27FN2O2

> <MOLECULAR_WEIGHT>
418.512

> <EXACT_MASS>
418.20565628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.147828830129924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl}phenoxy)-3-fluorobenzamide

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
5.625152429333333

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.87001931502498

> <JCHEM_PKA_STRONGEST_BASIC>
8.971148255164787

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
122.0425

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl}phenoxy)-3-fluorobenzamide

> <JCHEM_VEBER_RULE>
0

$$$$