16058629
  -OEChem-10051720553D

 36 37  0     0  0  0  0  0  0999 V2000
   -6.0744   -1.3413   -0.5833 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1116   -1.5997   -0.7145 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    1.0378    2.0612 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958   -0.9339   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    2.8283    1.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -3.5392    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -2.0671   -0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    1.4944   -0.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    2.2535   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    1.3789   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.9841    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    1.8362    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -0.3716   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.8126    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    1.1439   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    1.5406    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -1.1708   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.7414   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323   -0.6142   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -0.0002    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    0.3311   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -0.2409   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -1.9978    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -2.5058    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    2.8102    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1466    0.7207   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.5822   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    2.5956    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352   -2.2238   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826    1.1889   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589   -0.4387    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5141   -2.8353    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -3.8900    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  1  0  0  0  0
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 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07028

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)COC1=CC(Cl)=CC=C1C(=O)NCC1=C(F)C=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)

> <INCHI_KEY>
ZLIGBZRXAQNUFO-UHFFFAOYSA-N

> <FORMULA>
C16H12BrClFNO4

> <MOLECULAR_WEIGHT>
416.626

> <EXACT_MASS>
414.962226436

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999906092463481

> <JCHEM_AVERAGE_POLARIZABILITY>
35.581049017070235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5-chlorophenoxy)acetic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.6078465739999994

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.743915466985396

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.973576269726635

> <JCHEM_PKA_STRONGEST_BASIC>
-1.480133285244822

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
89.83749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$