Mrv0541 05191323472D          

 33 36  0  0  0  0            999 V2000
    6.4458  -10.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2876  -12.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577  -10.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4167  -11.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2237  -11.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785  -10.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196   -9.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892  -11.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892  -12.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037  -13.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037  -11.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8028  -13.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8028  -11.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0181  -11.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0181  -12.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747  -11.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8647  -10.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9266   -9.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676   -9.3482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1618  -12.1436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7757  -11.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5826  -11.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7542  -12.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111  -10.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896  -11.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9416  -12.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7487  -11.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747  -10.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603  -10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458  -11.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603  -11.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313  -10.3069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5057  -10.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  2  0  0  0  0
  1 30  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
 13  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  2  0  0  0  0
 17  4  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  2  0  0  0  0
 17  7  2  0  0  0  0
 18  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 15 10  2  0  0  0  0
 11 14  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 28  2  0  0  0  0
 16 31  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08881

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)

> <INCHI_KEY>
GPXBXXGIAQBQNI-UHFFFAOYSA-N

> <FORMULA>
C23H18ClF2N3O3S

> <MOLECULAR_WEIGHT>
489.922

> <EXACT_MASS>
489.072546264

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0132220811339974

> <JCHEM_AVERAGE_POLARIZABILITY>
48.10374806689174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.622483135000001

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.38784831735041

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.872386096992

> <JCHEM_PKA_STRONGEST_BASIC>
2.3039873663610244

> <JCHEM_POLAR_SURFACE_AREA>
91.91999999999999

> <JCHEM_REFRACTIVITY>
121.96909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08881

> <SECONDARY_ACCESSION_NUMBERS>
DB05238

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vemurafenib

> <SYNONYMS>
Vemurafenib; Vémurafénib; Vemurafenibum

> <PRODUCTS>
Zelboraf

$$$$