325
  Mrv0541 02241213082D          

 31 34  0  0  0  0            999 V2000
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    0.0920    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.5050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -0.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.0096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919   -0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -0.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    0.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    1.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    1.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    2.2905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -1.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -1.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    1.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB07000

> <DATABASE_NAME>
drugbank

> <SMILES>
CCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CN=CC=C2)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)

> <INCHI_KEY>
ILXJWLWSYAWJKZ-UHFFFAOYSA-N

> <FORMULA>
C21H16F2N4O3S

> <MOLECULAR_WEIGHT>
442.439

> <EXACT_MASS>
442.091117498

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005929915955737088

> <JCHEM_AVERAGE_POLARIZABILITY>
42.57583966411949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,4-difluoro-3-[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}ethane-1-sulfonamide

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.2782436366666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.256965128278711

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.975365989745134

> <JCHEM_PKA_STRONGEST_BASIC>
4.660340958731778

> <JCHEM_POLAR_SURFACE_AREA>
104.81

> <JCHEM_REFRACTIVITY>
110.4834

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07000

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide

$$$$