9820008
  -OEChem-05201911323D

 44 46  0     0  0  0  0  0  0999 V2000
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   -2.7596   -1.7572   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365    2.0983   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    1.3072   -1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.7325    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -0.1994    0.5113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592   -0.4527    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -1.3469    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4174    0.3935    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -0.5950    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949    0.3566   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -0.9200   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    1.2799   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -0.2579    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -0.3752    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307    0.5460    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -1.1191   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    0.4869    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -1.1782   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.4367   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    0.6914    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -1.6243   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    0.6316    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -1.6840   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -0.5560   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    1.6016    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9045    0.2016    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0394   -1.0332    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152   -1.4765    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -2.3316    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7287    1.4026    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1938   -0.0569   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    0.4560    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -1.7641   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    1.1087    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -1.8408   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594    2.7347   -2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    1.6434    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -2.5363   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778   -2.6111   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546   -0.6727   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    0.8709    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049    1.3819   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969    2.5714    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
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  5 26  1  0  0  0  0
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  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  7 28  1  0  0  0  0
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 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC=C1)C1=CC=C(NC(=O)C2=C(CCC2)C(O)=O)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
XPRDUGXOWVXZLL-UHFFFAOYSA-N

> <FORMULA>
C20H18FNO4

> <MOLECULAR_WEIGHT>
355.365

> <EXACT_MASS>
355.121986227

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30753860731197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({3-fluoro-3'-methoxy-[1,1'-biphenyl]-4-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.7975873399999998

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.022257134265486

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.073882802581282

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4043888300255034

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
96.2131

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$