15991577
  -OEChem-10051721253D

 45 46  0     1  0  0  0  0  0999 V2000
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   -5.7229   -3.2404    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    2.5246    0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1836   -1.5673   -0.3379 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    2.9835   -0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9126    2.0098   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    1.7961    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    4.3853   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    0.7889    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    1.1873   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559    1.2160   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -0.5479    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    0.7485    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    0.2841   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -1.4798    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365   -1.0638    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -0.1967    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -1.0952   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492   -0.1309    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9161   -2.0349   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -1.9770   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -1.0128    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -1.9359   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    3.0443   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    2.4119   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9660    1.4749    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0549    3.1719    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850    4.4333    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    5.1037   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    4.7248   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.1912   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    0.4330   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622    2.2635   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5950   -1.1598   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3798   -2.6984   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271   -0.9800    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9557   -2.2242   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08672

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(CCC1=CC=C(C=C1)C(N)=O)NCC(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/m1/s1

> <INCHI_KEY>
OIWWNWQZJJKBTR-CYBMUJFWSA-N

> <FORMULA>
C19H21FN2O2

> <MOLECULAR_WEIGHT>
328.3806

> <EXACT_MASS>
328.158706131

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9445282936003654

> <JCHEM_AVERAGE_POLARIZABILITY>
35.19238005959517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.906964128333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.135302294025017

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.758791481862435

> <JCHEM_PKA_STRONGEST_BASIC>
8.231142963122796

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
92.27729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$