Mrv1909 05201914422D          

 34 37  0  0  1  0            999 V2000
    8.2455    3.1613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.2475    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112    4.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    2.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045    3.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    2.7525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7471    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    2.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    3.2955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4665    3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2222    4.2207    0.0000 O   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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 24 30  2  0  0  0  0
 20 30  1  0  0  0  0
 31  9  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33  7  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DB15013

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)OC[C@H]1C[C@@H](NC2=CC=NC3=CC(=NN23)C2=CC=CC(SC(F)(F)F)=C2)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1

> <INCHI_KEY>
KJDAGXLMHXUAGV-DGWLBADLSA-N

> <FORMULA>
C19H20F3N5O5S2

> <MOLECULAR_WEIGHT>
519.51

> <EXACT_MASS>
519.085795601

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.96541174002819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-{3-[(trifluoromethyl)sulfanyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
1.871699072333333

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.41129527692618

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39415071978445

> <JCHEM_PKA_STRONGEST_BASIC>
1.8853300894593887

> <JCHEM_POLAR_SURFACE_AREA>
152.07

> <JCHEM_REFRACTIVITY>
127.93530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-01 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

> <DRUGBANK_ID>
DB15013

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TAK-243

$$$$