11954293
  -OEChem-05092408582D

 48 50  0     1  0  0  0  0  0999 V2000
    6.5388    1.9510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    9.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   11.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    9.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    9.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    1.4596    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1572    2.6210    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2562    3.0548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0212    1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807    4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572    4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    2.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712    4.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    5.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    5.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    3.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    5.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   10.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   11.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    9.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   10.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583    2.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    1.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    1.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    2.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    1.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    1.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    3.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    4.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    6.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    3.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    6.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   10.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   11.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    8.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   10.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 27  1  0  0  0  0
  3 47  1  0  0  0  0
  4 28  1  0  0  0  0
  4 48  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  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 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11954293

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAABIAAAACxQAAAHgIACAAADQbBmCQyDoMABgCIAiDSCAACCAAgJQAIiAAOCsgMJiKFsxuGOCCkwBGIuYew0PIOgCAAIAAIAAAAQABAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;maleic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-butenedioic acid;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-but-2-enedioic acid;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0<SUP>2,6</SUP>.0<SUP>7,12</SUP>]octadeca-1(18),7(12),8,10,14,16-hexaene

> <PUBCHEM_IUPAC_NAME>
(Z)-but-2-enedioic acid;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-but-2-enedioic acid;9-chloranyl-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;maleic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <PUBCHEM_IUPAC_INCHIKEY>
GMDCDXMAFMEDAG-BTJKTKAUSA-N

> <PUBCHEM_EXACT_MASS>
401.1030004

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20ClNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
401.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=C\C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
87.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.1030004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  15  8
12  17  8
13  16  8
13  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  23  8
22  24  8
8  10  3
9  11  3

$$$$