10342449
  -OEChem-10051721123D

 44 46  0     0  0  0  0  0  0999 V2000
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    7.6076   -1.9458    0.3459 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -2.6107   -0.1722 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2059   -0.4490   -0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -0.4852   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4205   -2.3696   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504   -1.8959   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304   -1.1308    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -0.6447   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422   -0.2262    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -0.0149   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    0.9529    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.1003   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    0.6522   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    1.1877   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.0207    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    1.0454   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    1.5669   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.6415    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    0.0968   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    2.3731    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    0.4758   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    2.7522    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    1.8035   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119   -1.5632    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2052   -2.8477   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656   -3.1128    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8832   -1.3787    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6538   -0.9367   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8716    3.7844    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    2.1044   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07975

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(CCC1)C(=O)NC1=C(F)C=C(C=C1F)C1=CC=CC(OC(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14F5NO4/c21-15-8-11(10-3-1-4-12(7-10)30-20(23,24)25)9-16(22)17(15)26-18(27)13-5-2-6-14(13)19(28)29/h1,3-4,7-9H,2,5-6H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
VTGXLCZUWFYELR-UHFFFAOYSA-N

> <FORMULA>
C20H14F5NO4

> <MOLECULAR_WEIGHT>
427.3215

> <EXACT_MASS>
427.084298966

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000121376115773

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0582231758629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3,5-difluoro-3'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.529072128333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.714036573741184

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8560257907335034

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5492261858149625

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
93.03659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$