Mrv1572004221603572D          

 29 31  0  0  0  0            999 V2000
   -1.9708    3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    5.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    4.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    4.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    2.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    4.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    3.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    1.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    2.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 22  1  0  0  0  0
 24  9  1  0  0  0  0
 24 20  1  0  0  0  0
 25 10  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 20  2  0  0  0  0
 27 22  2  0  0  0  0
 28 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017442

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=CC(C)=CC(CC)=C1C1=C(OC(=O)C(C)(C)C)N2CCOCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3

> <INCHI_KEY>
MGOHCFMYLBAPRN-UHFFFAOYSA-N

> <FORMULA>
C23H32N2O4

> <MOLECULAR_WEIGHT>
400.519

> <EXACT_MASS>
400.236207518

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.16415233652357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(2,6-diethyl-4-methylphenyl)-9-oxo-1H,2H,4H,5H,9H-pyrazolo[1,2-d][1,4,5]oxadiazepin-7-yl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
5.084273817333335

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8207496607288123

> <JCHEM_POLAR_SURFACE_AREA>
59.08000000000001

> <JCHEM_REFRACTIVITY>
122.80469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2,6-diethyl-4-methylphenyl)-9-oxo-1H,2H,4H,5H-pyrazolo[1,2-d][1,4,5]oxadiazepin-7-yl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pinoxaden

> <CAS>
243973-20-8

> <SYNONYMS>
8-(2,6-diethyl-4-methylphenyl)-9-oxo-1H,2H,4H,5H,9H-pyrazolo[1,2-d][1,4,5]oxadiazepin-7-yl 2,2-dimethylpropanoate

$$$$