Mrv0541 05061309052D          

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M  END
> <DATABASE_ID>
FDB015235

> <DATABASE_NAME>
foodb

> <SMILES>
O=C(\C=C/C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(C1C1=CC2=C(OCO2)C=C1)C(=O)N1CCCCC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11-

> <INCHI_KEY>
MWYIPUPDBMGRSR-KSMSJBKCSA-N

> <FORMULA>
C34H38N2O6

> <MOLECULAR_WEIGHT>
570.6753

> <EXACT_MASS>
570.272986958

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
63.04765418315776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[2-(2H-1,3-benzodioxol-5-yl)-4-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.534337369666668

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.761223874260988

> <JCHEM_POLAR_SURFACE_AREA>
77.54000000000002

> <JCHEM_REFRACTIVITY>
159.80800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[2-(2H-1,3-benzodioxol-5-yl)-4-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015235

> <GENERIC_NAME>
Pipercyclobutanamide A

$$$$