Mrv1533004261502232D          

 46 49  0  0  0  0            999 V2000
    2.7386    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    2.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    1.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    2.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    3.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    3.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    4.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    5.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    5.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    6.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567    6.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408    7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536    7.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    8.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504    8.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    6.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824    6.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    6.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    7.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    7.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    7.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    7.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    8.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    6.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    6.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    7.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    5.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029    4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    2.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    3.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    1.9220    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028075

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1NC(=O)C2CCCN2C(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H43N7O8/c1-18(2)26-31(46)38-13-7-10-22(38)29(44)32-15-24(40)34-21(17-39)28(43)35-20(14-19-8-4-3-5-9-19)27(42)33-16-25(41)37-12-6-11-23(37)30(45)36-26/h3-5,8-9,18,20-23,26,39H,6-7,10-17H2,1-2H3,(H,32,44)(H,33,42)(H,34,40)(H,35,43)(H,36,45)

> <INCHI_KEY>
MRKIEHJOWYDIFL-UHFFFAOYSA-N

> <FORMULA>
C31H43N7O8

> <MOLECULAR_WEIGHT>
641.726

> <EXACT_MASS>
641.317311373

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.83025553001397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-benzyl-18-(hydroxymethyl)-3-(propan-2-yl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-2.850918688333332

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.914648228796363

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.467392352654363

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844394216156841

> <JCHEM_POLAR_SURFACE_AREA>
206.35

> <JCHEM_REFRACTIVITY>
162.63050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-benzyl-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclosquamosin A

$$$$