448658
  -OEChem-10051720033D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.5701   -2.2732    0.1240 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    1.7289   -1.4511 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -2.2843    2.3042 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097    1.5937    0.4687 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    1.2087    1.1341 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.1581   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -2.7988   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    3.4122    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    2.5146   -1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -1.0610   -1.4745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.2835   -1.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -1.6840   -1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -1.3145   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -0.2251   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -1.2362    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -0.8992   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -1.6827   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.7432   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120   -1.3119    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.4790   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359    0.6738    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -0.3413    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -1.5911    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    1.1965    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578   -0.8738    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184    0.5199    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    1.9886    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    2.6434   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -2.7705   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.3455   -3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -0.1405   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -0.3818    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -2.6755    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    2.2824    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -1.4000    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.3742    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    2.7838    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    3.8504    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 26  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  2  0  0  0  0
  8 28  1  0  0  0  0
  8 38  1  0  0  0  0
  9 28  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 32  1  0  0  0  0
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 23 33  1  0  0  0  0
 24 26  2  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 27 28  1  0  0  0  0
 27 36  1  0  0  0  0
 27 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02834

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$