1275910
  -OEChem-05082416032D

 39 42  0     0  0  0  0  0  0999 V2000
    2.8576   -2.2717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0226   -3.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    0.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    2.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    0.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -3.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477   -0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0537   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0537   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687    3.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -0.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -2.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405    0.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895   -2.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895   -0.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    1.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    2.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    3.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    3.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 24  1  0  0  0  0
 20 30  1  0  0  0  0
 21 25  1  0  0  0  0
 21 31  1  0  0  0  0
 24 25  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1275910

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAEAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFjB9AAAHgBEAAABrQyBngIyzPAQBACpA6TySgCCAAAkIAQomCEkTPoIJr6IlZOAMYBn4BkIy9efzvCuigACUAASAAiUAAagADQAEAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl 2-(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl 2-(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.0<SUP>2,7</SUP>.0<SUP>13,16</SUP>]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioate

> <PUBCHEM_IUPAC_NAME>
dimethyl 2-(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl 2-(12-bromanyl-8-oxidanylidene-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(12-bromo-8-keto-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)malonic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H12BrNO6/c1-25-18(23)13(19(24)26-2)10-7-11(20)15-14-12(10)16(22)8-5-3-4-6-9(8)17(14)27-21-15/h3-7,13H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SWWPLEYBHQTTBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
428.98480

> <PUBCHEM_MOLECULAR_FORMULA>
C19H12BrNO6

> <PUBCHEM_MOLECULAR_WEIGHT>
430.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(C1=C2C3=C(C4=CC=CC=C4C2=O)ON=C3C(=C1)Br)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C(C1=C2C3=C(C4=CC=CC=C4C2=O)ON=C3C(=C1)Br)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
95.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.98480

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
11  18  8
13  16  8
13  20  8
15  19  8
16  21  8
18  19  8
2  12  8
2  8  8
20  24  8
21  25  8
24  25  8
8  15  8
9  10  8
9  11  8

$$$$