Mrv1572004221603012D          

 34 38  0  0  0  0            999 V2000
    8.4644   -5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -3.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -4.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -2.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385   -4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294   -3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8194   -4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -3.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064   -4.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.1363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -0.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -1.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
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 21 12  1  0  0  0  0
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 22 14  1  0  0  0  0
 22 16  2  0  0  0  0
 23  7  2  0  0  0  0
 24 16  1  0  0  0  0
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 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 18  1  0  0  0  0
 28 24  2  0  0  0  0
 29 25  1  0  0  0  0
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 33 19  1  0  0  0  0
 33 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 22  1  0  0  0  0
 34 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016265

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC1=CC=C(CCC2=CC3=C(S2)N2C(C)=NN=C2C(C)N=C3C2=CC=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3

> <INCHI_KEY>
RMSWMRJVUJSDGN-UHFFFAOYSA-N

> <FORMULA>
C28H29ClN4S

> <MOLECULAR_WEIGHT>
489.08

> <EXACT_MASS>
488.1801458

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
55.26228151592187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(2-chlorophenyl)-9,13-dimethyl-4-{2-[4-(2-methylpropyl)phenyl]ethyl}-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaene

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
7.896734518333335

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.70569197299486

> <JCHEM_PKA_STRONGEST_BASIC>
4.5267591809579795

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
152.70669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(2-chlorophenyl)-9,13-dimethyl-4-{2-[4-(2-methylpropyl)phenyl]ethyl}-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaene

> <JCHEM_VEBER_RULE>
0

> <NAME>
Israpafant

> <CAS>
117279-73-9

$$$$