Mrv1572004221605462D          

 48 54  0  0  0  0            999 V2000
    6.8052   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -2.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863    2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017    2.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601    0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879   -0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7502    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    2.1227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -2.6648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -0.4007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -1.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447    0.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    0.9607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    0.9006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5752    0.9006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -1.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -1.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -1.1753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 23  1  1  0  0  0  0
 24  6  1  0  0  0  0
 24 18  2  0  0  0  0
 25  7  2  0  0  0  0
 25 18  1  0  0  0  0
 26 10  1  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  2  0  0  0  0
 30 29  1  0  0  0  0
 31 22  1  0  0  0  0
 32  8  2  0  0  0  0
 33  9  2  0  0  0  0
 33 32  1  0  0  0  0
 34 21  1  0  0  0  0
 34 31  2  0  0  0  0
 35 29  1  0  0  0  0
 36 12  1  0  0  0  0
 36 13  1  0  0  0  0
 36 14  1  0  0  0  0
 36 24  1  0  0  0  0
 37 30  1  0  0  0  0
 38 25  1  0  0  0  0
 39 31  1  0  0  0  0
 40  2  1  0  0  0  0
 41 23  2  0  0  0  0
 41 32  1  0  0  0  0
 42 15  1  0  0  0  0
 42 16  1  0  0  0  0
 42 35  1  0  0  0  0
 43 17  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 23  1  0  0  0  0
 44 28  1  0  0  0  0
 44 33  1  0  0  0  0
 45 35  2  0  0  0  0
 48 34  1  0  0  0  0
 48 40  1  0  0  0  0
 48 46  2  0  0  0  0
 48 47  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019482

> <DATABASE_NAME>
chemdb

> <SMILES>
CNS(=O)(=O)C1=C(F)C=C(Cl)C(=C1)C(=O)N1CCC(CCN2C3CCC2CC(C3)N2C(C)=NC3=CC=CC=C23)(CC1)C1=CC(F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H40ClF2N5O3S/c1-23-41-32-8-3-4-9-33(32)44(23)28-19-26-10-11-27(20-28)43(26)17-14-36(24-6-5-7-25(38)18-24)12-15-42(16-13-36)35(45)29-21-34(48(46,47)40-2)31(39)22-30(29)37/h3-9,18,21-22,26-28,40H,10-17,19-20H2,1-2H3

> <INCHI_KEY>
AWXQYTLSBPWDMJ-UHFFFAOYSA-N

> <FORMULA>
C36H40ClF2N5O3S

> <MOLECULAR_WEIGHT>
696.25

> <EXACT_MASS>
695.2508454

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
72.09158839454538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-{2-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl}piperidine-1-carbonyl]-N-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
3.8911515918999293

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.95540476537677

> <JCHEM_PKA_STRONGEST_BASIC>
10.74022023278122

> <JCHEM_POLAR_SURFACE_AREA>
87.53999999999999

> <JCHEM_REFRACTIVITY>
183.38949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-{2-[3-(2-methyl-1,3-benzodiazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl}piperidine-1-carbonyl]-N-methylbenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
GSK163929B

> <CAS>
NOCAS_47311

$$$$