45479833
  -OEChem-04262404312D

 48 49  0     1  0  0  0  0  0999 V2000
    5.0313    0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   10.7960    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0286   10.2960    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4927    9.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   11.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    4.4096    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7551    3.6413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2329    5.5899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4963    4.6073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4834    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    4.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051    3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    6.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    5.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    2.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   10.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   10.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   10.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   10.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    5.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    5.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    2.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    2.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346    4.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    4.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    2.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    3.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.8359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    2.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    6.7659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    6.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    6.1459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    5.7682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    5.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    3.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872    1.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   11.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    9.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 46  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  2  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  6  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
M  CHG  2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
45479833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAWAADBAAAAHgAACAAADyzBmAQyDoMAAgCIAiDSCAACAAAgIAAIiAAOCMgIJiKCkROEcAAkwBGImYeQwPAPoAABAAAQAADQAAaAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-but-2-enedioate;(1R,9R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioate;(1R,9R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioate;(1<I>R</I>,9<I>R</I>)-1,10,13-trimethyl-10-azatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioate;(1R,9R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioate;(1R,9R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,9R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;fumarate

> <PUBCHEM_IUPAC_INCHI>
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)/p-2/b;2-1+/t10?,14-,15-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
JJBZYGQNBCNTQB-JCZOAZEHSA-L

> <PUBCHEM_EXACT_MASS>
345.15762283

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23NO5-2

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC3=C(C1(CCN2C)C)C=C(C=C3)O.C(=CC(=O)[O-])C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1[C@H]2CC3=C([C@@]1(CCN2C)C)C=C(C=C3)O.C(=C/C(=O)[O-])\C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.15762283

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  18  8
14  19  8
18  20  8
19  21  8
20  21  8
7  15  5
8  16  3
9  27  6

$$$$