10150441
  -OEChem-10051721213D

 36 39  0     0  0  0  0  0  0999 V2000
    1.6008   -1.3890   -1.5663 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    2.3355    0.8956 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -2.9925   -0.3917 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740    0.8425    1.8259 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955   -3.2600    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -2.2401    1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -0.5796   -0.5010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195    1.2643    0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    1.0699   -0.7925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    0.3483   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    1.3206   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    0.5344   -2.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    0.7105   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -0.8108   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.1989   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -1.5572   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    2.6611   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.4387   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -0.9180   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    3.2836    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    2.5548    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768    1.0384    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -1.6933   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -2.3580    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.2725    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -1.0755    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -0.0571   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    1.5781   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829   -1.7768   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -2.2306   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -1.0311    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    3.2028   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    4.3177    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    3.0244    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -1.6575    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822   -3.8000    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  1  0  0  0  0
  5 36  1  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  2  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 24  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08449

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CN1C=C(CC2=NC3=C(S2)C(F)=CC(F)=C3F)C2=CC=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)

> <INCHI_KEY>
IEVFQDJUDLCOQY-UHFFFAOYSA-N

> <FORMULA>
C17H10F3N3O2S

> <MOLECULAR_WEIGHT>
377.34

> <EXACT_MASS>
377.044581884

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9958394568601606

> <JCHEM_AVERAGE_POLARIZABILITY>
33.515089122595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.909783993934437

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.664989190682661

> <JCHEM_PKA_STRONGEST_BASIC>
4.371455643526256

> <JCHEM_POLAR_SURFACE_AREA>
68.00999999999999

> <JCHEM_REFRACTIVITY>
86.80399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$