Mrv0541 02241215282D          

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M  END
> <DATABASE_ID>
CHEM024405

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2CC34CCCN3C(=O)C2(CC11NC2=C(C=CC=C2)C1=O)NC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26)

> <INCHI_KEY>
MWOFPQAPILIIPR-UHFFFAOYSA-N

> <FORMULA>
C21H23N3O3

> <MOLECULAR_WEIGHT>
365.4256

> <EXACT_MASS>
365.173941617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.70664583323608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4',4'-dimethyl-1,3-dihydro-9',14'-diazaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.5662960766666663

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.149385539791108

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.788219699265284

> <JCHEM_PKA_STRONGEST_BASIC>
0.6266967392268086

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
99.31729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brevianamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Brevianamide B

> <CAS>
38136-92-4

> <SYNONYMS>
Brevianamide A

$$$$