16046068
  -OEChem-10051722333D

 42 44  0     1  0  0  0  0  0999 V2000
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    4.1168    0.1429    0.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2108    1.6883   -0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.0659    0.3512 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9767   -1.2732   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    0.0535    0.2852 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4482   -0.9265   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -0.9344    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    1.4306   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.8095    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.0624   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -1.6882    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    0.1837   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -0.6916    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    0.4672   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857    0.5410   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317   -0.1975   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215    1.3507    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5138   -0.1262   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    1.4220    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0498    0.6836    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -1.9001    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.6016   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369   -2.2990   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -0.3005    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049   -1.8339   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706   -0.5302   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    0.9607    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.5913    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    0.7586   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8764    0.9977    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11706

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)[C@@H]1CC[C@@H](N1)C1=CC=C(OCC2=CC=CC=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1

> <INCHI_KEY>
JESCETIFNOFKEU-SJORKVTESA-N

> <FORMULA>
C18H19FN2O2

> <MOLECULAR_WEIGHT>
314.36

> <EXACT_MASS>
314.143056023

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.018700033599856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R)-5-{4-[(2-fluorophenyl)methoxy]phenyl}pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.589659952666666

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.68741114546481

> <JCHEM_PKA_STRONGEST_BASIC>
8.837101424851777

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
85.46149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R)-5-{4-[(2-fluorophenyl)methoxy]phenyl}pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$