ID5
  Mrv0541 02231216292D          

 28 30  0  0  0  0            999 V2000
   -2.3222   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    1.5780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -2.8194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -0.8970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    0.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    1.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.0855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    2.4030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    0.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528    0.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02834

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC1=CC(F)=CC=C1C(=O)NCC1=NC2=C(S1)C(F)=CC(F)=C2F

> <INCHI_IDENTIFIER>
InChI=1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)

> <INCHI_KEY>
ZCAGEXZTORJQDZ-UHFFFAOYSA-N

> <FORMULA>
C17H10F4N2O4S

> <MOLECULAR_WEIGHT>
414.331

> <EXACT_MASS>
414.029740328

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997566181385343

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13993961420732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.8765474826666666

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.655679039986342

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3876251280006615

> <JCHEM_PKA_STRONGEST_BASIC>
0.5394946986448815

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
88.45679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02834

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01836

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
IDD552

$$$$