Mrv1572004221606252D          

 29 30  0  0  1  0            999 V2000
    0.4952   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    0.1399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4760    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    1.0778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2068   -0.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5106    0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6484   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6484   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -0.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    1.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 10  1  1  6  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
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 15  2  1  1  0  0  0
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 16  7  1  0  0  0  0
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 20 18  1  0  0  0  0
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 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  6  0  0  0
 14 27  1  1  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020128

> <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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO.C4H4O4/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3;5-3(6)1-2-4(7)8/h4-5,9-10,14,17H,6-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,14-,15-;/m1./s1

> <INCHI_KEY>
JJBZYGQNBCNTQB-PUQSNWPBSA-N

> <FORMULA>
C19H25NO5

> <MOLECULAR_WEIGHT>
347.411

> <EXACT_MASS>
347.173272909

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
26.90139535869803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,13S)-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>
3

> <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>
1

> <ALOGPS_SOLUBILITY>
9.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,13S)-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 (1:1)

> <CAS>
120693-79-0

$$$$