Mrv1533004241503232D          

 57 60  0  0  0  0            999 V2000
    9.2055   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6161   -2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004    0.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4211    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039   -0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7591    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762    1.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7974    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    2.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042    2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    3.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6061    3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2751    4.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8535    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7699    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4388    5.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552    6.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0242    6.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7768    6.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8604    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1915    5.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    3.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767    5.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    3.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    4.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    3.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423    3.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    3.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529    0.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -1.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -1.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038   -2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6976   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660   -1.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 50 55  1  0  0  0  0
 55 56  1  0  0  0  0
  5 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032786

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC1NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62N8O8/c1-24(2)18-28-37(53)45-29(19-25(3)4)38(54)47-31(20-26(5)6)40(56)49-17-11-15-33(49)41(57)48-16-10-14-32(48)39(55)46-30(21-27-12-8-7-9-13-27)36(52)43-22-34(50)42-23-35(51)44-28/h7-9,12-13,24-26,28-33H,10-11,14-23H2,1-6H3,(H,42,50)(H,43,52)(H,44,51)(H,45,53)(H,46,55)(H,47,54)

> <INCHI_KEY>
YXKOCURCFHLHSM-UHFFFAOYSA-N

> <FORMULA>
C41H62N8O8

> <MOLECULAR_WEIGHT>
794.995

> <EXACT_MASS>
794.469060988

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
85.01440751431873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
24-benzyl-9,12,15-tris(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triacontan-2,8,11,14,17,20,23,26-octone

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.5343075286666664

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.018788221873548

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.634168645274832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9427953742319186

> <JCHEM_POLAR_SURFACE_AREA>
215.22

> <JCHEM_REFRACTIVITY>
210.40940000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24-benzyl-9,12,15-tris(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triacontan-2,8,11,14,17,20,23,26-octone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclo(glycylglycylleucylleucylleucylprolylprolylphenylalanyl)

$$$$