Mrv1572004221606252D          

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M  END
> <DATABASE_ID>
CHEM020127

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[H])C(O)=O)C(O)=O.[H][C@@]12CC3=C(C=C(O)C=C3)[C@@](C)(CCN1C)[C@@]2([H])C.[H][C@@]12CC3=C(C=C(O)C=C3)[C@@](C)(CCN1C)[C@@]2([H])C

> <INCHI_IDENTIFIER>
InChI=1S/2C15H21NO.C4H4O4/c2*1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3;5-3(6)1-2-4(7)8/h2*4-5,9-10,14,17H,6-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*10-,14-,15-;/m00./s1

> <INCHI_KEY>
RCWNECHJWILCMX-YEGJCURRSA-N

> <FORMULA>
C34H46N2O6

> <MOLECULAR_WEIGHT>
578.75

> <EXACT_MASS>
578.335587209

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
26.858850385265818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-4-ol); (2E)-but-2-enedioic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.52942715546026

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.424128208039853

> <JCHEM_PKA_STRONGEST_BASIC>
9.576241658294515

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
70.6811

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis((1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-4-ol); fumaric acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+)-Metazocine fumarate (2:1)

> <CAS>
133005-40-0

$$$$