70626987
  -OEChem-05102402062D

 53 55  0     0  0  0  0  0  0999 V2000
    3.2018    5.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   10.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960    7.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    8.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    9.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    9.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   11.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    7.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    7.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    5.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    6.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    5.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    7.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    8.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    8.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    8.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    8.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237   10.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    9.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    9.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   10.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   11.1799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   11.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   11.1799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    7.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    4.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    5.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 30  1  0  0  0  0
  2 52  1  0  0  0  0
  3 31  1  0  0  0  0
  3 53  1  0  0  0  0
  4 30  2  0  0  0  0
  5 31  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 27  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70626987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8aIEAAAAAAACRQAAAHgAACAAADATBmAQyDoMABgCYBiDSCAAiCAAgIAAIiAAOCMgMpiKEsRqGOCCkwBGIuY+QwOAOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
fumaric acid;9-(1-methyl-4-piperidylidene)xanthene-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;9-(1-methyl-4-piperidinylidene)-2-xanthenecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fumaric acid;9-(1-methyl-4-piperidylidene)xanthene-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O.C4H4O4/c1-22-10-8-15(9-11-22)20-16-4-2-3-5-18(16)23-19-7-6-14(13-21)12-17(19)20;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
UZNFCWJEVVYXGR-WLHGVMLRSA-N

> <PUBCHEM_EXACT_MASS>
418.15287181

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(=C2C3=CC=CC=C3OC4=C2C=C(C=C4)C#N)CC1.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(=C2C3=CC=CC=C3OC4=C2C=C(C=C4)C#N)CC1.C(=C/C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.15287181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14  17  8
14  19  8
15  18  8
15  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  25  8
24  26  8

$$$$