Mrv1652306031608212D          

 26 28  0  0  0  0            999 V2000
    6.0811    4.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686    4.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097    1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    4.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097    3.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -0.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    4.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546    0.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    3.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014869

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(N1CCCCCC1=O)C1=CC(=CC=C1)C(=O)N1CCCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O4/c23-17-10-3-1-5-12-21(17)19(25)15-8-7-9-16(14-15)20(26)22-13-6-2-4-11-18(22)24/h7-9,14H,1-6,10-13H2

> <INCHI_KEY>
HXZRLUTUNSQNCG-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O4

> <MOLECULAR_WEIGHT>
356.422

> <EXACT_MASS>
356.173607261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00798994259813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(2-oxoazepane-1-carbonyl)benzoyl]azepan-2-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.3313757353333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.037173921338642

> <JCHEM_POLAR_SURFACE_AREA>
74.76

> <JCHEM_REFRACTIVITY>
97.33459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-(2-oxoazepane-1-carbonyl)benzoyl]azepan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
2H-Azepin-2-one, 1,1'-(1,3-phenylenedicarbonyl)bis[hexahydro-

> <CAS>
7381-13-7

$$$$