Mrv1909 05201914312D          

 31 34  0  0  0  0            999 V2000
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    0.1067   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -3.6157    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    1.3104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -0.8977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    1.8203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    2.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    2.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    3.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    3.6668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    2.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    2.3973    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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  7 13  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14856

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(C=NN1)C1=CC(Cl)=CC=C1OC1=CC(F)=C(C=C1Cl)S(=O)(=O)NC1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)

> <INCHI_KEY>
ZYSCOUXLBXGGIM-UHFFFAOYSA-N

> <FORMULA>
C18H12Cl2FN5O3S2

> <MOLECULAR_WEIGHT>
500.34

> <EXACT_MASS>
498.9742652

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
43.94832626199159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.6766904242068663

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.536362385207193

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.628707328364148

> <JCHEM_PKA_STRONGEST_BASIC>
3.6738883134435114

> <JCHEM_POLAR_SURFACE_AREA>
122.99

> <JCHEM_REFRACTIVITY>
117.25619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-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

> <DRUGBANK_ID>
DB14856

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-05089771

$$$$