56639723
  -OEChem-05201910513D

 39 42  0     0  0  0  0  0  0999 V2000
    1.3449    2.8707    0.0568 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511   -0.8353   -1.1956 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -1.4947    0.8159 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -2.3797   -0.8912 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    3.0423   -0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -4.4863    0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   -2.8450   -0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    1.2323    1.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -0.0963    1.4088 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    0.5835    1.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755   -1.1474   -0.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497    1.5776   -1.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    1.9670    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.6891    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -0.8338    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146    0.6524    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    1.8355   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -0.3159   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    1.8568    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    1.0099   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -2.2930    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.3452    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.1338   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429    2.0545   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140    1.0511   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040   -1.1904   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -3.1923    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514   -0.5852   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896    0.7516   -1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.6668    2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    3.0388    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.5611    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066   -2.4523    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -1.2718    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    2.9772   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    1.2214   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -1.2442   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1952    1.1986   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -5.1064   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  6 27  1  0  0  0  0
  6 39  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  2  0  0  0  0
 11 28  1  0  0  0  0
 12 20  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 27  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 28 29  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15121

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=NN(CC2=NC3=C(S2)C=CC(=C3)C(F)(F)F)C(=O)C2=C1N=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)

> <INCHI_KEY>
YRGPAXAVTDMKDK-UHFFFAOYSA-N

> <FORMULA>
C17H10F3N5O3S

> <MOLECULAR_WEIGHT>
421.35

> <EXACT_MASS>
421.045644865

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25498228617841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7H,8H-pyrazino[2,3-d]pyridazin-5-yl)acetic acid

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.8892752201611014

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5809373493547736

> <JCHEM_PKA_STRONGEST_BASIC>
2.273508825591088

> <JCHEM_POLAR_SURFACE_AREA>
108.63999999999999

> <JCHEM_REFRACTIVITY>
93.16329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$