58345847
  -OEChem-06082212123D

 52 55  0     0  0  0  0  0  0999 V2000
   -3.9652    0.3005    0.9707 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    1.0846   -0.6038 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    2.1828    0.2821 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    2.0077    1.8716 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -1.8972   -0.4914 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    1.9851    0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    0.2044   -1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    2.0605   -0.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.9867   -1.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -2.4615   -0.3367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -4.3273    0.1861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -4.6578   -0.8509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313    2.9959    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174    1.9008    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    0.8320   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.7118   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.2401    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.2822   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469    4.0634    1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974    3.6853   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.4019   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -0.0981   -2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -1.6438    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    0.4724   -2.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -0.2178   -3.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    0.0771    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -2.0869    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    0.6729    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -1.3129    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -0.1214    2.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -2.1073    1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -1.5115    2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -3.4524    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -3.7719   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    2.5885    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662    4.8249    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    3.6045    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    4.5631    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    2.9546   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103    4.4486   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    4.1676   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.6365   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.8656   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.3797   -3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.8436   -3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.4188    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    0.3428    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -3.1895    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -2.1302    3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -3.8945    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -5.6510   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -4.2882   -1.2333 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  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  4 28  1  0  0  0  0
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  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
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  9 43  1  0  0  0  0
 10 23  2  0  0  0  0
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 33 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03512

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18F3N5O2S2/c1-11(2)21-29-18(19(33-21)16-9-10-27-22(26)28-16)12-5-3-8-15(17(12)25)30-34(31,32)20-13(23)6-4-7-14(20)24/h3-11,30H,1-2H3,(H2,26,27,28)

> <INCHI_KEY>
MQEHPCURISZMGR-UHFFFAOYSA-N

> <FORMULA>
C22H18F3N5O2S2

> <MOLECULAR_WEIGHT>
505.53

> <EXACT_MASS>
505.085401677

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.911566548371611

> <JCHEM_AVERAGE_POLARIZABILITY>
47.76750592974711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[5-(2-aminopyrimidin-4-yl)-2-(propan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide

> <JCHEM_LOGP>
4.903603715333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.33667662337665

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.156418553045996

> <JCHEM_PKA_STRONGEST_BASIC>
2.9838908539176483

> <JCHEM_POLAR_SURFACE_AREA>
110.85999999999999

> <JCHEM_REFRACTIVITY>
123.0131

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
desmethyl dabrafenib

> <JCHEM_VEBER_RULE>
0

$$$$