324
  Mrv0541 02241213082D          

 27 29  0  0  0  0            999 V2000
   -2.3487    0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    1.2302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    1.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    1.2302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.6277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    0.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -2.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -2.0614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -0.1503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06999

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(Cl)C=C23)=C(F)C=C1

> <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>
InChIKey=YZDJQTHVDDOVHR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.45482447847067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
413.041246136

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14ClF2N3O3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
2.975257772999999

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
413.826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.13221146738951

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.172512646340269

> <JCHEM_PKA_STRONGEST_BASIC>
1.6482454963025766

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06999

> <DRUG_GROUPS>
experimental

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

$$$$