70630529
  -OEChem-05062414592D

 55 55  0     0  0  0  0  0  0999 V2000
    3.8492    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   10.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   10.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    9.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   11.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    5.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    6.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    4.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    5.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    4.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   10.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   10.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   10.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   10.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843    4.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    4.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    6.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    5.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    5.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682    6.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    7.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    7.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    4.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    4.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    5.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    5.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    6.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    5.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    4.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    3.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    3.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   11.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    9.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   10.2265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   10.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  2 54  1  0  0  0  0
  3 26  1  0  0  0  0
  3 55  1  0  0  0  0
  4 25  2  0  0  0  0
  5 26  2  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70630529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAHgAACAAADgTBmAYyDoMABgCIAiDSCAACCAAgIAAIiAAOCMgMJiKEsRqEMCAkwBEIuYeQwPAPoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
fumaric acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-<I>N</I>,<I>N</I>-dimethylethanamine

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fumaric acid;2-[1-(4-methoxyphenyl)cyclopentyl]ethyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25NO.C4H4O4/c1-17(2)13-12-16(10-4-5-11-16)14-6-8-15(18-3)9-7-14;5-3(6)1-2-4(7)8/h6-9H,4-5,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
PAEXKCLJTIPCIW-WLHGVMLRSA-N

> <PUBCHEM_EXACT_MASS>
363.20457303

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1(CCCC1)C2=CC=C(C=C2)OC.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC1(CCCC1)C2=CC=C(C=C2)OC.C(=C/C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
87.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.20457303

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$