Q74
  Mrv0541 02241214062D          

 26 29  0  0  0  0            999 V2000
    2.8212    2.9698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    1.3559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    3.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    3.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    3.5640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    0.8993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    1.7925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -1.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -2.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -1.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08449

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08449

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid

$$$$