388
  Mrv0541 02241213092D          

 24 25  0  0  0  0            999 V2000
    2.8586   -1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -1.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -2.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -2.5247    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -4.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -4.9997    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.1878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    1.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    3.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07028

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07028

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID

$$$$