102436782
  -OEChem-12241702373D

 45 47  0     0  0  0  0  0  0999 V2000
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    5.3968   -2.8948    0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061   -0.7113    0.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    1.6550   -0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.0962   -0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    3.0409    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    2.0235    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    4.3240    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    1.6338   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    4.3770    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    1.1837   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    3.5317   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247    2.0621   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.1601   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -0.5912   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.3489   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -1.1558   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -1.3945    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -1.8745   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -1.4553    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -2.3520    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -2.8320   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -3.0708    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -1.6022    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    3.3160    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    2.5681    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115    2.4361    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    1.1397    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    5.1550    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    4.5295   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    2.4745   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    0.8656   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    4.1275    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    5.4226   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    3.9002   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    3.6973   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -1.6372    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    0.6070   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -0.8508    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -1.7003   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -2.1151   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -1.7703    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -2.5395    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -3.3917   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657   -3.0225    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
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  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
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  7  9  1  0  0  0  0
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 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01895

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CNC1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21FN2O2/c20-14-9-7-13(8-10-14)16-11-18(21-12-19(23)24)22-17-6-4-2-1-3-5-15(16)17/h7-11H,1-6,12H2,(H,21,22)(H,23,24)

> <INCHI_KEY>
WBDGYHIDFRFNCZ-UHFFFAOYSA-N

> <FORMULA>
C19H21FN2O2

> <MOLECULAR_WEIGHT>
328.387

> <EXACT_MASS>
328.158706087

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0895486835996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]amino}acetic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
2.1324336456550443

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9481557232739797

> <JCHEM_PKA_STRONGEST_BASIC>
7.539345550453185

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
92.106

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$