Mrv1652306031609442D          

 29 31  0  0  0  0            999 V2000
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 15  1  1  0  0  0  0
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 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  3  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20  9  2  0  0  0  0
 20 17  1  0  0  0  0
 21 10  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29 11  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045840

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=CC=C2OCCCC2=C1C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)

> <INCHI_KEY>
HPNSNYBUADCFDR-UHFFFAOYSA-N

> <FORMULA>
C24H30N2O3

> <MOLECULAR_WEIGHT>
394.515

> <EXACT_MASS>
394.225642834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.448537103631466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-tert-butyl-3,5-dimethyl-N'-(5-methyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)benzohydrazide

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.233296967

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.384726948037626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.984283074105474

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
116.87249999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butyl-3,5-dimethyl-N'-(5-methyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)benzohydrazide

> <JCHEM_VEBER_RULE>
0

> <NAME>
chromafenozide

> <CAS>
143807-66-3

$$$$