68604706
  -OEChem-05122404592D

 53 52  0     1  0  0  0  0  0999 V2000
    9.1360    5.0910    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.5910    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    5.0910    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8671    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    5.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    4.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    4.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    4.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    8.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    8.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    5.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    6.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    8.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    9.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    5.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4696    5.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3356    4.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    4.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 23  1  0  0  0  0
  6 48  1  0  0  0  0
  7 23  2  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 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68604706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgJACAABTQOgmEIyCIAABgCIAiDSCAACAAAkAAAIiAEACugIJjKANRiCcQAkwAEIuYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1-dibromo-3-chloro-propane;2-(2-ethylhexoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,1-dibromo-3-chloropropane;2-[2-ethylhexoxy(oxo)methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,1-dibromo-3-chloropropane;2-(2-ethylhexoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
1,1-dibromo-3-chloropropane;2-(2-ethylhexoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1-bis(bromanyl)-3-chloranyl-propane;2-(2-ethylhexoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1-dibromo-3-chloro-propane;2-(2-ethylhexoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O4.C3H5Br2Cl/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18;4-3(5)1-2-6/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18);3H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
NOLCNXAPQSFPLC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
513.99441

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27Br2ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
514.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O.C(CCl)C(Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O.C(CCl)C(Br)Br

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
511.99646

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
8  10  3

$$$$