Mrv0541 02241217142D          

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M  END
> <DATABASE_ID>
CHEM026791

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1\C=C/C2=CC=CC=C2C(C(O)C1=O)C1=CC=CC=C1.CN1C(O)C(C(C(O)C1=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO3.C18H17NO2/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(19)22)12-8-4-2-5-9-12;1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-11,14-17,20-21H,1H3;2-12,16-17,20H,1H3/b;12-11-

> <INCHI_KEY>
JEXLBHFKFVMTFT-LATCQUSVSA-N

> <FORMULA>
C36H36N2O5

> <MOLECULAR_WEIGHT>
576.6814

> <EXACT_MASS>
576.262422272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.533399898861166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one; 5-hydroxy-3-methyl-6-phenyl-3,4,5,6-tetrahydro-3-benzazocin-4-one

> <JCHEM_LOGP>
1.7365484350000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.311320935985247

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.637500501988956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.613543896430481

> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996

> <JCHEM_REFRACTIVITY>
83.46610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one; 5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lansimide 2

> <CAS>
119574-06-0

$$$$