Mrv1909 02082019522D          

 27 29  0  0  0  0            999 V2000
    1.4292    1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    1.6535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    0.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -2.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -2.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    0.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -0.1815    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    0.9389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -1.9189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    2.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
  7  6  1  0  0  0  0
 21  6  1  0  0  0  0
  8  7  2  0  0  0  0
 25  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 24 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 15  1  0  0  0  0
 17 16  2  0  0  0  0
 23 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 26  4  2  0  0  0  0
 27  4  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06999

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=C2C=C(Cl)C=N3)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)

> <INCHI_KEY>
YZDJQTHVDDOVHR-UHFFFAOYSA-N

> <FORMULA>
C17H14ClF2N3O3S

> <MOLECULAR_WEIGHT>
413.826

> <EXACT_MASS>
413.041246136

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013248199382123153

> <JCHEM_AVERAGE_POLARIZABILITY>
38.37753507022487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-{5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
2.975257772999999

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.132445262726247

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.87227755079576

> <JCHEM_PKA_STRONGEST_BASIC>
0.7482467971938774

> <JCHEM_POLAR_SURFACE_AREA>
91.92

> <JCHEM_REFRACTIVITY>
96.8329

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06999

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PLX-4720

> <SYNONYMS>
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide

$$$$