1
  Mrv171c012031811152D          

 22 26  0  0  0  0            999 V2000
    1.7943   -0.8024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    1.6291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    0.4926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -0.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    1.5779    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -1.1902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    2.2171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    1.3425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    0.4139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.6559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    1.2084    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -0.6701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 12  2  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19  3  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
> <OFR_ID>
1

> <CMS-ID>
CMS-916

> <DTXSID>
DTXSID7020895

> <CASRN>
2385-85-5

> <CAS CLEANED>
2385-85-5

> <PREFERRED_NAME>
MIREX

> <Original_SMILES>
ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C(Cl)(C3(Cl)C12Cl)C4(Cl)Cl

> <Canonical_QSARr>
ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C(Cl)(C3(Cl)C12Cl)C4(Cl)Cl

> <InChI_Code_QSARr>
InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18

> <InChI Key_QSARr>
GVYLCNUFSHDAAW-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
2
  Mrv171c012031811152D          

 16 16  0  0  0  0            999 V2000
    0.8949    1.9588    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    1.6116    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    1.8570    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    1.1627    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    0.7031    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    0.4115    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <OFR_ID>
2

> <CMS-ID>
CMS-199888

> <DTXSID>
DTXSID70180181

> <CASRN>
25495-98-1

> <CAS CLEANED>
25495-98-1

> <PREFERRED_NAME>
Cyclodecane, hexabromo-

> <Original_SMILES>
BrC1(Br)C(Br)(Br)CCCCCCCC1(Br)Br

> <Canonical_QSARr>
BrC1(Br)C(Br)(Br)CCCCCCCC1(Br)Br

> <InChI_Code_QSARr>
InChI=1S/C10H14Br6/c11-8(12)6-4-2-1-3-5-7-9(13,14)10(8,15)16/h1-7H2

> <InChI Key_QSARr>
GRPTWLLWXYXFLX-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
3
  Mrv171c012031811152D          

 16 15  0  0  0  0            999 V2000
   -5.0651    2.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    3.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    2.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    1.9079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    3.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    2.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    1.9079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    3.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    3.9704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    2.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    1.9079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    3.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    3.9704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    2.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    3.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    1.9079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <OFR_ID>
3

> <CMS-ID>
CMS-200776

> <DTXSID>
DTXSID30860639

> <CASRN>
1852481-27-6

> <CAS CLEANED>
85535-84-8

> <PREFERRED_NAME>
ALKANES, C10-13, CHLORO [C10 Shown]

> <Original_SMILES>
CC(Cl)C(Cl)C(Cl)C(Cl)C(Cl)CC(Cl)CC

> <Canonical_QSARr>
CC(Cl)C(Cl)C(Cl)C(Cl)C(Cl)CC(Cl)CC

> <InChI_Code_QSARr>
InChI=1S/C10H16Cl6/c1-3-6(12)4-7(13)9(15)10(16)8(14)5(2)11/h5-10H,3-4H2,1-2H3

> <InChI Key_QSARr>
GJGHBJCMOWRRSZ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
4
  Mrv171c012031811152D          

 15 14  0  0  0  0            999 V2000
   -4.2550    4.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405    3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    4.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    4.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    4.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463    3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    4.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    4.9445    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    2.8820    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    4.9445    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405    2.8820    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    3.7070    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <OFR_ID>
4

> <CMS-ID>
CMS-220000

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
Br.CC(Br)CCC(Br)C(Br)CCC(Br)CBr

> <Canonical_QSARr>
CC(Br)CCC(Br)C(Br)CCC(Br)CBr

> <InChI_Code_QSARr>
InChI=1S/C10H17Br5/c1-7(12)2-4-9(14)10(15)5-3-8(13)6-11/h7-10H,2-6H2,1H3

> <InChI Key_QSARr>
CPWIKDQBMLWTAW-UHFFFAOYSA-N

> <Salt_Solvent>
Br

> <Salt_Solvent_ID>
178

$$$$
5
  Mrv171c012031811152D          

 17 16  0  0  0  0            999 V2000
   -0.3524    2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    2.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    2.2288    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    3.6577    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    2.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    2.2288    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    3.6577    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <OFR_ID>
5

> <CMS-ID>
CMS-220021

> <DTXSID>
DTXSID1074252

> <CASRN>
109678-33-3

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
OCC(COCC(CBr)(CBr)CO)(CBr)CBr

> <Canonical_QSARr>
OCC(COCC(CBr)(CBr)CO)(CBr)CBr

> <InChI_Code_QSARr>
InChI=1S/C10H18Br4O3/c11-1-9(2-12,5-15)7-17-8-10(3-13,4-14)6-16/h15-16H,1-8H2

> <InChI Key_QSARr>
PSOOUFUNTVOUML-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
6
  Mrv171c012031811152D          

 24 23  0  0  0  0            999 V2000
    4.5971   -4.5915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -5.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260   -7.0665    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -3.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -1.2915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -0.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    1.1835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -1.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431   -1.2915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -1.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -4.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721   -4.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7721   -4.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  2  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  2  0  0  0  0
M  END
> <OFR_ID>
6

> <CMS-ID>
CMS-5806

> <DTXSID>
DTXSID5027980

> <CASRN>
33125-86-9

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
O=P(OCCCl)(OCCCl)OCCOP(=O)(OCCCl)OCCCl

> <Canonical_QSARr>
O=P(OCCCl)(OCCCl)OCCOP(=O)(OCCCl)OCCCl

> <InChI_Code_QSARr>
InChI=1S/C10H20Cl4O8P2/c11-1-5-17-23(15,18-6-2-12)21-9-10-22-24(16,19-7-3-13)20-8-4-14/h1-10H2

> <InChI Key_QSARr>
CJWBPEYRTPGWPF-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
7
  Mrv171c012031811152D          

 17 17  0  0  0  0            999 V2000
   -2.6348   -2.0311    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -2.8561    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -2.0311    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -0.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    0.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    0.4439    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -0.3811    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  7  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <OFR_ID>
7

> <CMS-ID>
CMS-202114

> <DTXSID>
DTXSID9052719

> <CASRN>
59447-55-1

> <CAS CLEANED>
59447-55-1

> <PREFERRED_NAME>
(PENTABROMOPHENYL)METHYL ACRYLATE

> <Original_SMILES>
C=CC(=O)OCC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
C=CC(=O)OCC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C10H5Br5O2/c1-2-5(16)17-3-4-6(11)8(13)10(15)9(14)7(4)12/h2H,1,3H2

> <InChI Key_QSARr>
GRKDVZMVHOLESV-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
8
  Mrv171c012031811152D          

 18 20  0  0  0  0            999 V2000
    0.4410    1.0849    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.3670    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046    0.4060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -1.1203    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -2.0898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -1.2225    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512    0.4504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    1.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <OFR_ID>
8

> <CMS-ID>
CMS-220001

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
ClC1(Cl)C2(Cl)C3CC(Br)C(Br)C3C1(Cl)C(Cl)=C2Cl

> <Canonical_QSARr>
ClC1(Cl)C2(Cl)C3CC(Br)C(Br)C3C1(Cl)C(Cl)=C2Cl

> <InChI_Code_QSARr>
InChI=1S/C10H6Br2Cl6/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2

> <InChI Key_QSARr>
RVVRZNVGDRBUJH-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
9
  Mrv171c012031811152D          

 18 18  0  0  0  0            999 V2000
    1.8277    1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    0.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    2.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    2.1960    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    1.3710    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -0.2790    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -1.1040    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -1.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    0.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <OFR_ID>
9

> <CMS-ID>
CMS-220030

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
COC(=O)C1=C(C(Br)=C(Br)C(Br)=C1Br)C(=O)OC

> <Canonical_QSARr>
COC(=O)C1=C(C(Br)=C(Br)C(Br)=C1Br)C(=O)OC

> <InChI_Code_QSARr>
InChI=1S/C10H6Br4O4/c1-17-9(15)3-4(10(16)18-2)6(12)8(14)7(13)5(3)11/h1-2H3

> <InChI Key_QSARr>
GNBQLLNMXUOVRU-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
10
  Mrv171c012031811152D          

 23 22  0  0  0  0            999 V2000
    0.3096    0.9276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    2.1651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    2.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    3.4026    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    4.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    3.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    4.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    4.3381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    5.0526    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181    5.7671    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    2.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    3.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    4.1171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    1.9737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <OFR_ID>
10

> <CMS-ID>
CMS-57870

> <DTXSID>
DTXSID9070406

> <CASRN>
66108-37-0

> <CAS CLEANED>
66108-37-0

> <PREFERRED_NAME>
2,2-BIS(BROMOMETHYL)-3-CHLOROPROPYL BIS(2-CHLORO-1-(CHLOROMETHYL)ETHYL)PHOSPHATE

> <Original_SMILES>
O=P(OCC(CBr)(CBr)CCl)(OC(CCl)CCl)OC(CCl)CCl

> <Canonical_QSARr>
O=P(OCC(CBr)(CBr)CCl)(OC(CCl)CCl)OC(CCl)CCl

> <InChI_Code_QSARr>
InChI=1S/C11H18Br2Cl5O4P/c12-5-11(6-13,7-18)8-20-23(19,21-9(1-14)2-15)22-10(3-16)4-17/h9-10H,1-8H2

> <InChI Key_QSARr>
XPNOZWKYSGBXLU-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
11
  Mrv171c012031811152D          

 21 22  0  0  0  0            999 V2000
    1.6823   -4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -4.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -2.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -3.4317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -2.8912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -2.2131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -4.2237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -1.7821    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -0.9246    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -2.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
 10 20  1  0  0  0  0
  3 21  2  0  0  0  0
M  END
> <OFR_ID>
11

> <CMS-ID>
CMS-8021

> <DTXSID>
DTXSID3040306

> <CASRN>
1773-89-3

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
COC(=O)C1C(C(=O)OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl

> <Canonical_QSARr>
COC(=O)C1C(C(=O)OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl

> <InChI_Code_QSARr>
InChI=1S/C11H8Cl6O4/c1-20-7(18)3-4(8(19)21-2)10(15)6(13)5(12)9(3,14)11(10,16)17/h3-4H,1-2H3

> <InChI Key_QSARr>
MDHHRPHYYRMIPH-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
12
  Mrv171c012031811152D          

 22 23  0  0  0  0            999 V2000
    2.1993   -1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -1.1218    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -0.2968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    1.3532    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    2.1782    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559    1.3532    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.2968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -1.1218    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -2.7718    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -3.5968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -2.7718    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15  3  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <OFR_ID>
12

> <CMS-ID>
CMS-45310

> <DTXSID>
DTXSID9065572

> <CASRN>
13654-09-6

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C(C2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
BrC1C(C2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C12Br10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16

> <InChI Key_QSARr>
AQPHBYQUCKHJLT-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
13
  Mrv171c012031811152D          

 23 24  0  0  0  0            999 V2000
    1.3407    0.8170    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    1.6420    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    0.8170    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -0.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -1.6580    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -3.3080    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -4.1330    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -3.3080    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -1.6580    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -1.5005    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6262   -0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -0.8330    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20  7  2  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  0  0  0  0
  2 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <OFR_ID>
13

> <CMS-ID>
CMS-383

> <DTXSID>
DTXSID9020376

> <CASRN>
1163-19-5

> <CAS CLEANED>
1163-19-5

> <PREFERRED_NAME>
BIS(PENTABROMOPHENYL) ETHER

> <Original_SMILES>
BrC1C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
BrC1C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22

> <InChI Key_QSARr>
WHHGLZMJPXIBIX-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
14
  Mrv171c012031811152D          

 16 18  0  0  0  0            999 V2000
   -0.4285    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.6273    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -1.0227    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    1.4523    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -0.1977    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15  3  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <OFR_ID>
14

> <CMS-ID>
CMS-199900

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
855992-98-2

> <PREFERRED_NAME>
1,4-Methanonaphthalene, 1,2,3,9-tetrabromo-1,2,3,4-tetrahydro-, (1R,2R,3S,4S,9R)-rel-

> <Original_SMILES>
CC12C(Br)C(Br)(C(Br)C1Br)C1C=CC=CC2=1

> <Canonical_QSARr>
CC12C(Br)C(Br)(C(Br)C1Br)C1C=CC=CC2=1

> <InChI_Code_QSARr>
InChI=1S/C12H10Br4/c1-11-6-4-2-3-5-7(6)12(16,10(11)15)9(14)8(11)13/h2-5,8-10H,1H3

> <InChI Key_QSARr>
WUZNHQWHNMNJGW-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
15
  Mrv171c012031811152D          

 20 20  0  0  0  0            999 V2000
    3.3082    0.5191    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -0.3059    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503    0.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    1.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -0.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -0.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 15  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <OFR_ID>
15

> <CMS-ID>
CMS-199903

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
57829-89-7

> <PREFERRED_NAME>
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-(2,3-dibromopropyl)-3,5-di-2-propen-1-yl-

> <Original_SMILES>
C=CCN1C(=O)N(CC(Br)CBr)C(=O)N(CC=C)C1=O

> <Canonical_QSARr>
C=CCN1C(=O)N(CC(Br)CBr)C(=O)N(CC=C)C1=O

> <InChI_Code_QSARr>
InChI=1S/C12H15Br2N3O3/c1-3-5-15-10(18)16(6-4-2)12(20)17(11(15)19)8-9(14)7-13/h3-4,9H,1-2,5-8H2

> <InChI Key_QSARr>
JNTWOIGTWXAQNP-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
16
  Mrv171c012031811152D          

 22 22  0  0  0  0            999 V2000
    3.7409    0.5584    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -0.2666    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830    0.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    0.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -0.2666    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    0.5584    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -0.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -0.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15  9  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <OFR_ID>
16

> <CMS-ID>
CMS-199889

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
75795-16-3

> <PREFERRED_NAME>
1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE, 1,3-BIS(2,3-DIBROMOPROPYL)-5-(2-PROPEN-1-YL)-

> <Original_SMILES>
C=CCN1C(=O)N(CC(Br)CBr)C(=O)N(CC(Br)CBr)C1=O

> <Canonical_QSARr>
C=CCN1C(=O)N(CC(Br)CBr)C(=O)N(CC(Br)CBr)C1=O

> <InChI_Code_QSARr>
InChI=1S/C12H15Br4N3O3/c1-2-3-17-10(20)18(6-8(15)4-13)12(22)19(11(17)21)7-9(16)5-14/h2,8-9H,1,3-7H2

> <InChI Key_QSARr>
ZOEUJZVRQCHHCW-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
17
  Mrv171c012031811152D          

 24 24  0  0  0  0            999 V2000
    3.5265    0.3900    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -0.4350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    1.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    0.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -0.4350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    0.3900    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -0.8475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -2.9100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -2.0850    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -0.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15  9  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 17  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <OFR_ID>
17

> <CMS-ID>
CMS-199904

> <DTXSID>
DTXSID9052713

> <CASRN>
52434-90-9

> <CAS CLEANED>
52434-90-9

> <PREFERRED_NAME>
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2,3-dibromopropyl)-

> <Original_SMILES>
O=C1N(CC(Br)CBr)C(=O)N(CC(Br)CBr)C(=O)N1CC(Br)CBr

> <Canonical_QSARr>
O=C1N(CC(Br)CBr)C(=O)N(CC(Br)CBr)C(=O)N1CC(Br)CBr

> <InChI_Code_QSARr>
InChI=1S/C12H15Br6N3O3/c13-1-7(16)4-19-10(22)20(5-8(17)2-14)12(24)21(11(19)23)6-9(18)3-15/h7-9H,1-6H2

> <InChI Key_QSARr>
NZUPFZNVGSWLQC-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
18
  Mrv171c012031811152D          

 24 24  0  0  0  0            999 V2000
    1.4488    3.4727    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    2.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.6477    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091   -1.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -2.3023    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -1.4773    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -1.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -1.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -2.3023    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -1.4773    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -0.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 17  1  0  0  0  0
  7 24  2  0  0  0  0
M  END
> <OFR_ID>
18

> <CMS-ID>
CMS-220016

> <DTXSID>
DTXSID20452860

> <CASRN>
52434-59-0

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC(COC1N=C(N=C(N=1)OCC(Br)CBr)OCC(Br)CBr)CBr

> <Canonical_QSARr>
BrC(COC1N=C(N=C(N=1)OCC(Br)CBr)OCC(Br)CBr)CBr

> <InChI_Code_QSARr>
InChI=1S/C12H15Br6N3O3/c13-1-7(16)4-22-10-19-11(23-5-8(17)2-14)21-12(20-10)24-6-9(18)3-15/h7-9H,1-6H2

> <InChI Key_QSARr>
DUPDOFDRVXJYOF-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
19
  Mrv171c012031811152D          

 18 18  0  0  0  0            999 V2000
    0.7999    2.1360    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.0735    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -0.3390    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -0.7515    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -1.5765    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.4252    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <OFR_ID>
19

> <CMS-ID>
CMS-5456

> <DTXSID>
DTXSID4027527

> <CASRN>
3194-55-6

> <CAS CLEANED>
3194-55-6

> <PREFERRED_NAME>
1,2,5,6,9,10-HEXABROMOCYCLODODECANE

> <Original_SMILES>
BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br

> <Canonical_QSARr>
BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br

> <InChI_Code_QSARr>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2

> <InChI Key_QSARr>
DEIGXXQKDWULML-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
20
  Mrv171c012031811152D          

 18 18  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <OFR_ID>
20

> <CMS-ID>
CMS-4334

> <DTXSID>
DTXSID20891513

> <CASRN>
1093632-34-8

> <CAS CLEANED>
25637-99-4

> <PREFERRED_NAME>
HEXABROMOCYCLODODECANE

> <Original_SMILES>
BrC1CC(Br)CC(Br)CC(Br)CC(Br)CC(Br)C1

> <Canonical_QSARr>
BrC1CC(Br)CC(Br)CC(Br)CC(Br)CC(Br)C1

> <InChI_Code_QSARr>
InChI=1S/C12H18Br6/c13-7-1-8(14)3-10(16)5-12(18)6-11(17)4-9(15)2-7/h7-12H,1-6H2

> <InChI Key_QSARr>
LEOCKULGXOQRTQ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
21
  Mrv171c012031811152D          

 19 18  0  0  0  0            999 V2000
   -5.8941    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796    3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651    2.3682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    4.4307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    4.4307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    2.3682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    4.4307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    2.3682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.3682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <OFR_ID>
21

> <CMS-ID>
CMS-199884

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
71011-12-6

> <PREFERRED_NAME>
ALKANES, C10-13, CHLORO [C12 Shown]

> <Original_SMILES>
CC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)CC

> <Canonical_QSARr>
CC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)CC

> <InChI_Code_QSARr>
InChI=1S/C12H19Cl7/c1-3-7(14)8(15)5-10(17)12(19)11(18)9(16)4-6(2)13/h6-12H,3-5H2,1-2H3

> <InChI Key_QSARr>
ZAOGVQPIWYIRNU-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
22
  Mrv171c012031811152D          

 27 26  0  0  0  0            999 V2000
   -4.2187    8.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    8.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    9.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   10.1784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    7.7034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    6.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    8.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    8.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    7.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    7.7034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    7.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    6.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    6.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    5.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    3.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    2.7534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    1.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    1.5159    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    1.3244    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <OFR_ID>
22

> <CMS-ID>
CMS-220034

> <DTXSID>
DTXSID6068854

> <CASRN>
53461-82-8

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
O=P(OCCCl)(OCCCl)OCCOCCOP(=O)(OCCCl)OCCCl

> <Canonical_QSARr>
O=P(OCCCl)(OCCCl)OCCOCCOP(=O)(OCCCl)OCCCl

> <InChI_Code_QSARr>
InChI=1S/C12H24Cl4O9P2/c13-1-5-20-26(17,21-6-2-14)24-11-9-19-10-12-25-27(18,22-7-3-15)23-8-4-16/h1-12H2

> <InChI Key_QSARr>
BKPSPVSDCLSBBK-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
23
  Mrv171c012031811152D          

 20 21  0  0  0  0            999 V2000
    0.5412    1.3333    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    2.1583    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    1.3333    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -0.3167    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -1.1417    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -2.7917    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -3.6167    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -2.7917    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
 10 19  2  0  0  0  0
 20  9  1  0  0  0  0
  2 20  2  0  0  0  0
M  END
> <OFR_ID>
23

> <CMS-ID>
CMS-220006

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=C(C2C=C(Br)C(Br)=C(Br)C=2Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
BrC1C=C(C2C=C(Br)C(Br)=C(Br)C=2Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C12H2Br8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H

> <InChI Key_QSARr>
HHYHNDNRLUQCEG-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
24
  Mrv171c012031811152D          

 21 22  0  0  0  0            999 V2000
    3.7084   -2.1225    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    0.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    2.0025    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    2.8275    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    2.0025    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    0.3525    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -0.4725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -2.1225    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -2.9475    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
  6 15  2  0  0  0  0
 16  4  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <OFR_ID>
24

> <CMS-ID>
CMS-3716

> <DTXSID>
DTXSID9047548

> <CASRN>
85446-17-9

> <CAS CLEANED>
32536-52-0

> <PREFERRED_NAME>
OCTABROMODIPHENYL ETHER

> <Original_SMILES>
BrC1C=C(OC2=CC(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
BrC1C=C(OC2=CC(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C12H2Br8O/c13-3-1-5(9(17)11(19)7(3)15)21-6-2-4(14)8(16)12(20)10(6)18/h1-2H

> <InChI Key_QSARr>
ORYGKUIDIMIRNN-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
25
  Mrv171c012031811152D          

 19 20  0  0  0  0            999 V2000
    1.0548   -0.3903    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    0.4347    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    1.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    2.9097    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    1.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    2.0847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -2.0403    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.8653    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -2.0403    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
  4 12  1  0  0  0  0
 13  3  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <OFR_ID>
25

> <CMS-ID>
CMS-26217

> <DTXSID>
DTXSID70218014

> <CASRN>
67733-52-2

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=C(Br)C(Br)=CC=1C1C=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
BrC1C=C(Br)C(Br)=CC=1C1C=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C12H3Br7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

> <InChI Key_QSARr>
RPGHQOFAFNAVNA-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
26
  Mrv171c012031811152D          

 20 21  0  0  0  0            999 V2000
    1.5897   -4.5699    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -3.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -1.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    0.3801    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    1.2051    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    0.3801    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682   -1.2699    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -2.0949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187   -2.0949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18  5  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
  2 20  2  0  0  0  0
M  END
> <OFR_ID>
26

> <CMS-ID>
CMS-199875

> <DTXSID>
DTXSID60583561

> <CASRN>
189084-67-1

> <CAS CLEANED>
189084-67-1

> <PREFERRED_NAME>
2,2',3,4,4',5,6-Heptabromodiphenyl ether

> <Original_SMILES>
BrC1=CC(Br)=C(C=C1)OC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
BrC1=CC(Br)=C(C=C1)OC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C12H3Br7O/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

> <InChI Key_QSARr>
GVNRIAPLVGNZPL-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
27
  Mrv171c012031811152D          

 20 21  0  0  0  0            999 V2000
    3.6918   -0.4301    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    0.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    2.0449    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    2.0449    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.3949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -0.4301    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -2.0801    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -2.9051    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
  5 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15  3  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
  2 20  2  0  0  0  0
M  END
> <OFR_ID>
27

> <CMS-ID>
CMS-199877

> <DTXSID>
DTXSID8052693

> <CASRN>
207122-16-5

> <CAS CLEANED>
207122-16-5

> <PREFERRED_NAME>
2,2',3,4,4',5',6-heptabromodiphenyl ether

> <Original_SMILES>
BrC1=CC(Br)=C(Br)C(Br)=C1OC1=CC(Br)=C(Br)C=C1Br

> <Canonical_QSARr>
BrC1=CC(Br)=C(Br)C(Br)=C1OC1=CC(Br)=C(Br)C=C1Br

> <InChI_Code_QSARr>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

> <InChI Key_QSARr>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
28
  Mrv171c012031811152D          

 18 19  0  0  0  0            999 V2000
    1.2825   -0.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    1.5308    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    0.7058    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -0.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -0.9442    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -0.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -1.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -3.0067    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -1.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404   -2.1817    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404   -0.5317    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -0.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
 10 18  2  0  0  0  0
M  END
> <OFR_ID>
28

> <CMS-ID>
CMS-34198

> <DTXSID>
DTXSID10208772

> <CASRN>
60044-26-0

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=C(C=C(Br)C=1Br)C1=CC(Br)=C(Br)C(Br)=C1

> <Canonical_QSARr>
BrC1C=C(C=C(Br)C=1Br)C1=CC(Br)=C(Br)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C12H4Br6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H

> <InChI Key_QSARr>
UXOOFXUEODCAIP-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
29
  Mrv171c012031811152D          

 18 19  0  0  0  0            999 V2000
    2.5003    0.1861    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.0111    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.0514    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -2.7014    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -2.7014    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -2.2889    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16  6  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
  2 18  2  0  0  0  0
M  END
> <OFR_ID>
29

> <CMS-ID>
CMS-34159

> <DTXSID>
DTXSID70858838

> <CASRN>
59080-40-9

> <CAS CLEANED>
59080-40-9

> <PREFERRED_NAME>
2,2',4,4',5,5'-HEXABROMOBIPHENYL

> <Original_SMILES>
BrC1C=C(Br)C(Br)=CC=1C1C=C(Br)C(Br)=CC=1Br

> <Canonical_QSARr>
BrC1C=C(Br)C(Br)=CC=1C1C=C(Br)C(Br)=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

> <InChI Key_QSARr>
HMBBJSKXDBUNNT-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
30
  Mrv171c012031811152D          

 19 20  0  0  0  0            999 V2000
    2.8525   -2.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -0.0813    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -0.9063    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -3.3813    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -3.3813    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104   -0.9063    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.0813    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <OFR_ID>
30

> <CMS-ID>
CMS-6545

> <DTXSID>
DTXSID4030047

> <CASRN>
68631-49-2

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1=CC(Br)=C(C=C1Br)OC1=CC(Br)=C(Br)C=C1Br

> <Canonical_QSARr>
BrC1=CC(Br)=C(C=C1Br)OC1=CC(Br)=C(Br)C=C1Br

> <InChI_Code_QSARr>
InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H

> <InChI Key_QSARr>
RZXIRSKYBISPGF-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
31
  Mrv171c012031811152D          

 19 20  0  0  0  0            999 V2000
    1.4268   -3.4519    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -3.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.9769    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.6731    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    1.4981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -0.9769    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -3.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -3.4519    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17  6  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
  2 19  2  0  0  0  0
M  END
> <OFR_ID>
31

> <CMS-ID>
CMS-220007

> <DTXSID>
DTXSID3052692

> <CASRN>
207122-15-4

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=C(Br)C(OC2C=C(Br)C(Br)=CC=2Br)=C(Br)C=1

> <Canonical_QSARr>
BrC1C=C(Br)C(OC2C=C(Br)C(Br)=CC=2Br)=C(Br)C=1

> <InChI_Code_QSARr>
InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H

> <InChI Key_QSARr>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
32
  Mrv171c012031811152D          

 17 18  0  0  0  0            999 V2000
    0.2106    0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    0.9461    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -2.3539    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -1.1164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    1.3586    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    2.1836    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  2  9  1  0  0  0  0
 10  1  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  2  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <OFR_ID>
32

> <CMS-ID>
CMS-58209

> <DTXSID>
DTXSID50218113

> <CASRN>
67888-96-4

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1=CC(C2C=C(Br)C(Br)=CC=2Br)=C(Br)C=C1

> <Canonical_QSARr>
BrC1=CC(C2C=C(Br)C(Br)=CC=2Br)=C(Br)C=C1

> <InChI_Code_QSARr>
InChI=1S/C12H5Br5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

> <InChI Key_QSARr>
OELBLPCWLAWABI-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
33
  Mrv171c012031811152D          

 17 18  0  0  0  0            999 V2000
    1.8492   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.9949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.4074    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    1.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    1.4074    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.0676    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -2.3051    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15  5  1  0  0  0  0
 16 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <OFR_ID>
33

> <CMS-ID>
CMS-202558

> <DTXSID>
DTXSID9074771

> <CASRN>
59080-39-6

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=C(Br)C=C(Br)C=1C1C=C(Br)C=CC=1Br

> <Canonical_QSARr>
BrC1C=C(Br)C=C(Br)C=1C1C=C(Br)C=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C12H5Br5/c13-6-1-2-9(15)8(3-6)12-10(16)4-7(14)5-11(12)17/h1-5H

> <InChI Key_QSARr>
NVKQKAZYUPPRJX-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
34
  Mrv171c012031811152D          

 17 18  0  0  0  0            999 V2000
    0.7985    0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    3.0088    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    2.1838    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.9412    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -2.7662    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130   -1.9412    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <OFR_ID>
34

> <CMS-ID>
CMS-202659

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=CC(=CC=1Br)C1=CC(Br)=C(Br)C(Br)=C1

> <Canonical_QSARr>
BrC1C=CC(=CC=1Br)C1=CC(Br)=C(Br)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C12H5Br5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H

> <InChI Key_QSARr>
DGTPXLZCUVCFEH-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
35
  Mrv171c012031811152D          

 18 19  0  0  0  0            999 V2000
    1.3014   -4.2552    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -3.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -3.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -0.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    0.6948    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    0.6948    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -1.7802    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -1.7802    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -3.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16  5  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
  2 18  2  0  0  0  0
M  END
> <OFR_ID>
35

> <CMS-ID>
CMS-220008

> <DTXSID>
DTXSID4052689

> <CASRN>
189084-64-8

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=C(Br)C=C(Br)C=1OC1C=CC(Br)=CC=1Br

> <Canonical_QSARr>
BrC1C=C(Br)C=C(Br)C=1OC1C=CC(Br)=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H

> <InChI Key_QSARr>
NSKIRYMHNFTRLR-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
36
  Mrv171c012031811152D          

 18 19  0  0  0  0            999 V2000
    1.4452   -4.3384    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308   -3.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -1.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308   -0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    1.4366    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    0.6116    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -1.8634    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.8634    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -3.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16  5  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
  2 18  2  0  0  0  0
M  END
> <OFR_ID>
36

> <CMS-ID>
CMS-3724

> <DTXSID>
DTXSID9030048

> <CASRN>
60348-60-9

> <CAS CLEANED>
32534-81-9

> <PREFERRED_NAME>
PENTABROMODIPHENYL ETHER

> <Original_SMILES>
BrC1=CC(Br)=C(C=C1)OC1C=C(Br)C(Br)=CC=1Br

> <Canonical_QSARr>
BrC1=CC(Br)=C(C=C1)OC1C=C(Br)C(Br)=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

> <InChI Key_QSARr>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
37
  Mrv171c012031811152D          

 16 17  0  0  0  0            999 V2000
    1.8755   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    0.9797    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    1.3922    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -0.2578    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -1.4953    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
  6 13  1  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <OFR_ID>
37

> <CMS-ID>
CMS-202557

> <DTXSID>
DTXSID5074769

> <CASRN>
60044-25-9

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=CC(Br)=CC=1C1C(Br)=CC=CC=1Br

> <Canonical_QSARr>
BrC1C=CC(Br)=CC=1C1C(Br)=CC=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C12H6Br4/c13-7-4-5-9(14)8(6-7)12-10(15)2-1-3-11(12)16/h1-6H

> <InChI Key_QSARr>
IMEYSCIEAFLSQJ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
38
  Mrv171c012031811152D          

 16 17  0  0  0  0            999 V2000
    0.3573   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2688    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2688    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.2062    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  2  9  1  0  0  0  0
 10  1  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <OFR_ID>
38

> <CMS-ID>
CMS-202317

> <DTXSID>
DTXSID0075108

> <CASRN>
16400-50-3

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1=CC(Br)=CC(=C1)C1=CC(Br)=CC(Br)=C1

> <Canonical_QSARr>
BrC1=CC(Br)=CC(=C1)C1=CC(Br)=CC(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C12H6Br4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H

> <InChI Key_QSARr>
FXJXZYWFJAXIJX-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
39
  Mrv171c012031811152D          

 16 17  0  0  0  0            999 V2000
    2.5303    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    3.6977    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    2.8727    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.8398    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882   -0.0148    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
  9 16  2  0  0  0  0
M  END
> <OFR_ID>
39

> <CMS-ID>
CMS-59884

> <DTXSID>
DTXSID4074770

> <CASRN>
77102-82-0

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1=CC=C(C=C1Br)C1C=C(Br)C(Br)=CC=1

> <Canonical_QSARr>
BrC1=CC=C(C=C1Br)C1C=C(Br)C(Br)=CC=1

> <InChI_Code_QSARr>
InChI=1S/C12H6Br4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H

> <InChI Key_QSARr>
BVGDXTYHVRFEQZ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
40
  Mrv171c012031811152D          

 16 17  0  0  0  0            999 V2000
    0.1340   -0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    0.7992    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -1.2633    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    1.2117    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    2.0367    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  2  8  1  0  0  0  0
  9  1  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <OFR_ID>
40

> <CMS-ID>
CMS-202565

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=CC=CC=1C1C=C(Br)C(Br)=CC=1Br

> <Canonical_QSARr>
BrC1C=CC=CC=1C1C=C(Br)C(Br)=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C12H6Br4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H

> <InChI Key_QSARr>
PALAXWMMBSLIDB-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
41
  Mrv171c012031811152D          

 17 18  0  0  0  0            999 V2000
    1.3752   -4.2901    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -1.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    0.6599    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    0.6599    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -1.8151    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
  7 14  2  0  0  0  0
 15  5  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
  2 17  2  0  0  0  0
M  END
> <OFR_ID>
41

> <CMS-ID>
CMS-6546

> <DTXSID>
DTXSID3030056

> <CASRN>
5436-43-1

> <CAS CLEANED>
5436-43-1

> <PREFERRED_NAME>
2,2',4,4'-TETRABROMODIPHENYL ETHER

> <Original_SMILES>
BrC1C=C(Br)C=CC=1OC1=CC=C(Br)C=C1Br

> <Canonical_QSARr>
BrC1C=C(Br)C=CC=1OC1=CC=C(Br)C=C1Br

> <InChI_Code_QSARr>
InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H

> <InChI Key_QSARr>
XYBSIYMGXVUVGY-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
42
  Mrv171c012031811152D          

 21 22  0  0  0  0            999 V2000
    2.8578   -0.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.7854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -0.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -2.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6896    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -3.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -4.1646    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6896    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
 10 18  2  0  0  0  0
 19  6  2  0  0  0  0
 20 19  1  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <OFR_ID>
42

> <CMS-ID>
CMS-202455

> <DTXSID>
DTXSID0052708

> <CASRN>
39635-79-5

> <CAS CLEANED>
39635-79-5

> <PREFERRED_NAME>
TETRABROMOBISPHENOL S

> <Original_SMILES>
OC1C(Br)=CC(=CC=1Br)S(=O)(=O)C1=CC(Br)=C(O)C(Br)=C1

> <Canonical_QSARr>
OC1C(Br)=CC(=CC=1Br)S(=O)(=O)C1=CC(Br)=C(O)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C12H6Br4O4S/c13-7-1-5(2-8(14)11(7)17)21(19,20)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

> <InChI Key_QSARr>
JHJUYGMZIWDHMO-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
43
  Mrv171c012031811152D          

 15 16  0  0  0  0            999 V2000
   -0.0000   -2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.7050    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.5300    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0550    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <OFR_ID>
43

> <CMS-ID>
CMS-201292

> <DTXSID>
DTXSID80151024

> <CASRN>
115245-07-3

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=C(C2C=CC=CC=2)C(Br)=CC=1Br

> <Canonical_QSARr>
BrC1C=C(C2C=CC=CC=2)C(Br)=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C12H7Br3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H

> <InChI Key_QSARr>
BNBROTCWKGRRKT-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
44
  Mrv171c012031811152D          

 16 17  0  0  0  0            999 V2000
   -0.0004   -4.0822    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.8678    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.6072    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15  5  2  0  0  0  0
 16 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
> <OFR_ID>
44

> <CMS-ID>
CMS-220011

> <DTXSID>
DTXSID4052710

> <CASRN>
41318-75-6

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1=CC(Br)=C(C=C1)OC1C=CC(Br)=CC=1

> <Canonical_QSARr>
BrC1=CC(Br)=C(C=C1)OC1C=CC(Br)=CC=1

> <InChI_Code_QSARr>
InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H

> <InChI Key_QSARr>
UPNBETHEXPIWQX-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
45
  Mrv171c012031811152D          

 14 15  0  0  0  0            999 V2000
    2.5919   -1.3823    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -0.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    2.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    3.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    3.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    4.3927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    3.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    2.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
  6 12  1  0  0  0  0
 13  5  1  0  0  0  0
 14 13  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <OFR_ID>
45

> <CMS-ID>
CMS-61588

> <DTXSID>
DTXSID1059072

> <CASRN>
92-86-4

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=CC(=CC=1)C1C=CC(Br)=CC=1

> <Canonical_QSARr>
BrC1C=CC(=CC=1)C1C=CC(Br)=CC=1

> <InChI_Code_QSARr>
InChI=1S/C12H8Br2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H

> <InChI Key_QSARr>
HQJQYILBCQPYBI-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
46
  Mrv171c012031811152D          

 13 14  0  0  0  0            999 V2000
    2.6609   -3.3802    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -2.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
  6 11  1  0  0  0  0
 12  5  1  0  0  0  0
 13 12  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <OFR_ID>
46

> <CMS-ID>
CMS-3935

> <DTXSID>
DTXSID4024640

> <CASRN>
92-66-0

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=CC(=CC=1)C1C=CC=CC=1

> <Canonical_QSARr>
BrC1C=CC(=CC=1)C1C=CC=CC=1

> <InChI_Code_QSARr>
InChI=1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H

> <InChI Key_QSARr>
PKJBWOWQJHHAHG-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
47
  Mrv171c012031811152D          

 21 22  0  0  0  0            999 V2000
    0.7825   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.3929    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    2.0429    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    2.8679    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    2.0429    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.3929    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.4321    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -2.0821    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.9071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -2.0821    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  2  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <OFR_ID>
47

> <CMS-ID>
CMS-202610

> <DTXSID>
DTXSID30219340

> <CASRN>
69278-62-2

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1=C(C2=CC(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br

> <Canonical_QSARr>
BrC1=C(C2=CC(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br

> <InChI_Code_QSARr>
InChI=1S/C12HBr9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

> <InChI Key_QSARr>
QLERKXRXNDBTDM-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
48
  Mrv171c012031811152D          

 21 23  0  0  0  0            999 V2000
    2.8156   -1.9892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -2.5769    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.5667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -0.0420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.8630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -1.6219    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.0855    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -0.2004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 10 19  1  0  0  0  0
 20  8  1  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <OFR_ID>
48

> <CMS-ID>
CMS-199886

> <DTXSID>
DTXSID80866227

> <CASRN>
51936-55-1

> <CAS CLEANED>
51936-55-1

> <PREFERRED_NAME>
Hexachlorocyclopentadienyl-dibromocyclooctane

> <Original_SMILES>
ClC1(Cl)C2(Cl)C3CCC(Br)C(Br)CCC3C1(Cl)C(Cl)=C2Cl

> <Canonical_QSARr>
ClC1(Cl)C2(Cl)C3CCC(Br)C(Br)CCC3C1(Cl)C(Cl)=C2Cl

> <InChI_Code_QSARr>
InChI=1S/C13H12Br2Cl6/c14-7-3-1-5-6(2-4-8(7)15)12(19)10(17)9(16)11(5,18)13(12,20)21/h5-8H,1-4H2

> <InChI Key_QSARr>
XRFONNJUMOCNHA-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
49
  Mrv171c012031811152D          

 29 28  0  0  0  0            999 V2000
   -2.6433    9.5930    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    8.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    7.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    7.1180    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    6.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    6.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    5.6891    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    6.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    5.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    4.3411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    4.3411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    4.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    3.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    2.9930    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    2.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    2.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    1.7555    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    2.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    1.5641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <OFR_ID>
49

> <CMS-ID>
CMS-5827

> <DTXSID>
DTXSID8028000

> <CASRN>
38051-10-4

> <CAS CLEANED>
38051-10-4

> <PREFERRED_NAME>
PHOSPHORIC ACID, 2,2-BIS(CHLOROMETHYL)-1,3-PROPANEDIYL TETRAKIS(2-CHLOROETHYL) ESTER

> <Original_SMILES>
O=P(OCCCl)(OCCCl)OCC(COP(=O)(OCCCl)OCCCl)(CCl)CCl

> <Canonical_QSARr>
O=P(OCCCl)(OCCCl)OCC(COP(=O)(OCCCl)OCCCl)(CCl)CCl

> <InChI_Code_QSARr>
InChI=1S/C13H24Cl6O8P2/c14-1-5-22-28(20,23-6-2-15)26-11-13(9-18,10-19)12-27-29(21,24-7-3-16)25-8-4-17/h1-12H2

> <InChI Key_QSARr>
ZGHUDSLVQAGWEY-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
50
  Mrv171c012031811152D          

 23 25  0  0  0  0            999 V2000
   -2.1350    0.3034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    0.9823    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.0736    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -1.5602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493   -1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -2.4441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -1.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -2.7866    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -3.6261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -2.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -2.8157    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.1658    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -1.4295    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  3  1  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 12 21  2  0  0  0  0
 22  8  1  0  0  0  0
  2 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <OFR_ID>
50

> <CMS-ID>
CMS-199911

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
34571-16-9

> <PREFERRED_NAME>
Bicyclo[2.2.1]hept-2-ene, 1,2,3,4,7,7-hexachloro-5-(2,3,4,5-tetrabromophenyl)-

> <Original_SMILES>
ClC1(Cl)C2(Cl)CC(C3=CC(Br)=C(Br)C(Br)=C3Br)C1(Cl)C(Cl)=C2Cl

> <Canonical_QSARr>
ClC1(Cl)C2(Cl)CC(C3=CC(Br)=C(Br)C(Br)=C3Br)C1(Cl)C(Cl)=C2Cl

> <InChI_Code_QSARr>
InChI=1S/C13H4Br4Cl6/c14-5-1-3(6(15)8(17)7(5)16)4-2-11(20)9(18)10(19)12(4,21)13(11,22)23/h1,4H,2H2

> <InChI Key_QSARr>
PHYHWKJTYWPNCS-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
51
  Mrv171c012031811152D          

 20 21  0  0  0  0            999 V2000
    2.3933   -0.1635    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    0.6615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -0.1635    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -2.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -3.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -2.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -2.6385    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -1.8135    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 11 16  2  0  0  0  0
 17  7  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <OFR_ID>
51

> <CMS-ID>
CMS-220004

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
O=C(OC1C(Br)=C(Br)C(Br)=C(Br)C=1Br)C1C=CC=CC=1

> <Canonical_QSARr>
O=C(OC1C(Br)=C(Br)C(Br)=C(Br)C=1Br)C1C=CC=CC=1

> <InChI_Code_QSARr>
InChI=1S/C13H5Br5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H

> <InChI Key_QSARr>
JQRIZLGZAPSJPN-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
52
  Mrv171c012031811152D          

 23 24  0  0  0  0            999 V2000
    3.5412   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.8391    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -1.6359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -0.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -2.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -1.6359    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -4.1109    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -1.6359    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 15  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 11 20  2  0  0  0  0
 21  7  2  0  0  0  0
 22 21  1  0  0  0  0
  3 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <OFR_ID>
52

> <CMS-ID>
CMS-202616

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
70156-79-5

> <PREFERRED_NAME>
TETRABROMOBISPHENOL S BISMETHYL ETHER

> <Original_SMILES>
COC1C(Br)=CC(=CC=1Br)S(=O)(=O)C1=CC(Br)=C(OC)C(Br)=C1

> <Canonical_QSARr>
COC1C(Br)=CC(=CC=1Br)S(=O)(=O)C1=CC(Br)=C(OC)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C14H10Br4O4S/c1-21-13-9(15)3-7(4-10(13)16)23(19,20)8-5-11(17)14(22-2)12(18)6-8/h3-6H,1-2H3

> <InChI Key_QSARr>
MVCCPHIOCLZPGZ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
53
  Mrv171c012031811152D          

 22 22  0  0  0  0            999 V2000
   -2.1220   -1.9142    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -0.2642    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    0.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    0.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    2.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    3.0358    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    2.2108    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    3.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 10  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
  9 22  2  0  0  0  0
M  END
> <OFR_ID>
53

> <CMS-ID>
CMS-220015

> <DTXSID>
DTXSID30864056

> <CASRN>
7415-86-3

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
O=C(OCC(Br)CBr)C1=CC=CC=C1C(=O)OCC(Br)CBr

> <Canonical_QSARr>
O=C(OCC(Br)CBr)C1=CC=CC=C1C(=O)OCC(Br)CBr

> <InChI_Code_QSARr>
InChI=1S/C14H14Br4O4/c15-5-9(17)7-21-13(19)11-3-1-2-4-12(11)14(20)22-8-10(18)6-16/h1-4,9-10H,5-8H2

> <InChI Key_QSARr>
IVARTEJQLIMVJT-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
54
  Mrv171c012031811152D          

 31 30  0  0  0  0            999 V2000
   -3.5590    3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    3.2744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    2.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    3.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    4.5119    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    3.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    4.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    4.9244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    5.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550    5.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550    7.0678    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    5.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    6.5744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    5.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    6.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    7.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    9.0494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    7.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    8.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    8.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    9.4323    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    6.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    4.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    1.8454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
  8 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <OFR_ID>
54

> <CMS-ID>
CMS-220036

> <DTXSID>
DTXSID20863371

> <CASRN>
4351-70-6

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
CC(OP(=O)(OCCCl)C(C)OP(=O)(CCCl)OCCCl)P(=O)(OCCCl)OCCCl

> <Canonical_QSARr>
CC(OP(=O)(OCCCl)C(C)OP(=O)(CCCl)OCCCl)P(=O)(OCCCl)OCCCl

> <InChI_Code_QSARr>
InChI=1S/C14H28Cl5O9P3/c1-13(27-29(20,12-7-19)23-8-3-15)31(22,26-11-6-18)28-14(2)30(21,24-9-4-16)25-10-5-17/h13-14H,3-12H2,1-2H3

> <InChI Key_QSARr>
QDLQFWNOQPOPHV-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
55
  Mrv171c012031811152D          

 24 25  0  0  0  0            999 V2000
    2.8412   -0.4611    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    0.3639    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -0.4611    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -0.8736    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -1.6986    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -2.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -3.3486    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -4.1736    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -2.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -3.3486    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -2.9361    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -2.1111    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21  7  2  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  0  0  0  0
  2 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <OFR_ID>
55

> <CMS-ID>
CMS-74960

> <DTXSID>
DTXSID2052732

> <CASRN>
84852-53-9

> <CAS CLEANED>
84852-53-9

> <PREFERRED_NAME>
BENZENE, 1,1'-(1,2-ETHANEDIYL)BIS[2,3,4,5,6-PENTABROMO-

> <Original_SMILES>
BrC1C(CCC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
BrC1C(CCC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C14H4Br10/c15-5-3(6(16)10(20)13(23)9(5)19)1-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H2

> <InChI Key_QSARr>
BZQKBFHEWDPQHD-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
56
  Mrv171c012031811152D          

 25 26  0  0  0  0            999 V2000
    1.4366    0.7438    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    1.5688    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    0.7438    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -2.9687    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -4.6187    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -4.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -5.4437    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -4.6187    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -2.9687    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -1.7312    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.9062    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 11 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22  7  2  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
  2 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <OFR_ID>
56

> <CMS-ID>
CMS-199905

> <DTXSID>
DTXSID30573656

> <CASRN>
497107-13-8

> <CAS CLEANED>
497107-13-8

> <PREFERRED_NAME>
Benzene, 1,1'-[oxybis(methylene)]bis[2,3,4,5,6-pentabromo- (9CI)

> <Original_SMILES>
BrC1C(COCC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
BrC1C(COCC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C14H4Br10O/c15-5-3(6(16)10(20)13(23)9(5)19)1-25-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H2

> <InChI Key_QSARr>
GYYJNXRFVBJOEW-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
57
  Mrv171c012031811152D          

 26 27  0  0  0  0            999 V2000
   -4.6774   -3.9978    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -3.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -4.8228    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -3.9978    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -2.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -2.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -3.5853    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -2.7603    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -1.1103    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -0.2853    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -1.1103    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -1.5228    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774   -2.3478    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23  7  2  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
  2 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <OFR_ID>
57

> <CMS-ID>
CMS-220005

> <DTXSID>
DTXSID60886428

> <CASRN>
61262-53-1

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C(OCCOC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
BrC1C(OCCOC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C14H4Br10O2/c15-3-5(17)9(21)13(10(22)6(3)18)25-1-2-26-14-11(23)7(19)4(16)8(20)12(14)24/h1-2H2

> <InChI Key_QSARr>
JJEPQBZQAGCZTH-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
58
  Mrv171c012031811152D          

 27 31  0  0  0  0            999 V2000
    1.0126    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    1.3541    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    0.7130    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -0.8563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -1.7789    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -1.3298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.1831    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -1.7909    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -0.5522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    0.8228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    1.3532    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    0.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    0.1850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -1.3344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11  2  1  0  0  0  0
 11 12  1  0  0  0  0
 13  7  1  0  0  0  0
 13  1  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 14  1  0  0  0  0
 23 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 20  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <OFR_ID>
58

> <CMS-ID>
CMS-199887

> <DTXSID>
DTXSID0052702

> <CASRN>
31107-44-5

> <CAS CLEANED>
31107-44-5

> <PREFERRED_NAME>
1,4:6,9-Dimethanodibenzofuran, 1,2,3,4,6,7,8,9,10,10,11,11-dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-

> <Original_SMILES>
ClC1(Cl)C2(Cl)C3C(OC4C3C3(Cl)C(Cl)=C(Cl)C4(Cl)C3(Cl)Cl)C1(Cl)C(Cl)=C2Cl

> <Canonical_QSARr>
ClC1(Cl)C2(Cl)C3C(OC4C3C3(Cl)C(Cl)=C(Cl)C4(Cl)C3(Cl)Cl)C1(Cl)C(Cl)=C2Cl

> <InChI_Code_QSARr>
InChI=1S/C14H4Cl12O/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H

> <InChI Key_QSARr>
CDBKZZACXQLFMK-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
59
  Mrv171c012031811152D          

 22 23  0  0  0  0            999 V2000
   -4.6771   -3.9966    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -3.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -3.9966    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -2.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -2.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -3.5841    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -1.1091    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -1.1091    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -1.5216    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  2  0  0  0  0
 18 17  1  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20  6  2  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  0  0  0  0
  2 22  2  0  0  0  0
M  END
> <OFR_ID>
59

> <CMS-ID>
CMS-3928

> <DTXSID>
DTXSID1024627

> <CASRN>
37853-59-1

> <CAS CLEANED>
37853-59-1

> <PREFERRED_NAME>
1,2-BIS(2,4,6-TRIBROMOPHENOXY)ETHANE

> <Original_SMILES>
BrC1=CC(Br)=C(OCCOC2C(Br)=CC(Br)=CC=2Br)C(Br)=C1

> <Canonical_QSARr>
BrC1=CC(Br)=C(OCCOC2C(Br)=CC(Br)=CC=2Br)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C14H8Br6O2/c15-7-3-9(17)13(10(18)4-7)21-1-2-22-14-11(19)5-8(16)6-12(14)20/h3-6H,1-2H2

> <InChI Key_QSARr>
YATIGPZCMOYEGE-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
60
  Mrv171c012031811152D          

 21 22  0  0  0  0            999 V2000
   -0.4122    0.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    2.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    3.8189    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    2.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.3439    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.1311    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.3439    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
  4 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 13 21  2  0  0  0  0
M  END
> <OFR_ID>
60

> <CMS-ID>
CMS-4711

> <DTXSID>
DTXSID1026081

> <CASRN>
79-94-7

> <CAS CLEANED>
79-94-7

> <PREFERRED_NAME>
4,4'-ISOPROPYLIDENEBIS(2,6-DIBROMOPHENOL)

> <Original_SMILES>
CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(O)C(Br)=C1

> <Canonical_QSARr>
CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(O)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

> <InChI Key_QSARr>
VEORPZCZECFIRK-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
61
  Mrv171c012031811152D          

 21 22  0  0  0  0            999 V2000
    3.6852   -0.0026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.0026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -3.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -4.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -4.9526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -4.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -5.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -4.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -4.9526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -3.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
 10 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 21  8  2  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <OFR_ID>
61

> <CMS-ID>
CMS-1768

> <DTXSID>
DTXSID3021770

> <CASRN>
79-95-8

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
CC(C)(C1=CC(Cl)=C(O)C(Cl)=C1)C1=CC(Cl)=C(O)C(Cl)=C1

> <Canonical_QSARr>
CC(C)(C1=CC(Cl)=C(O)C(Cl)=C1)C1=CC(Cl)=C(O)C(Cl)=C1

> <InChI_Code_QSARr>
InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

> <InChI Key_QSARr>
KYPYTERUKNKOLP-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
62
  Mrv171c012031811152D          

 20 23  0  0  0  0            999 V2000
   -1.7961   -0.5233    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -1.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -2.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -2.1733    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
  8 13  2  0  0  0  0
 14  7  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  3  1  0  0  0  0
 19 17  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <OFR_ID>
62

> <CMS-ID>
CMS-220002

> <DTXSID>
DTXSID30866010

> <CASRN>
40703-79-5

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
O=C1C2C3CC(C2C(=O)N1C1C=CC=CC=1)C(Br)C3Br

> <Canonical_QSARr>
O=C1C2C3CC(C2C(=O)N1C1C=CC=CC=1)C(Br)C3Br

> <InChI_Code_QSARr>
InChI=1S/C15H13Br2NO2/c16-12-8-6-9(13(12)17)11-10(8)14(19)18(15(11)20)7-4-2-1-3-5-7/h1-5,8-13H,6H2

> <InChI Key_QSARr>
JNUMSHAQCAUPTM-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
63
  Mrv171c012031811152D          

 26 26  0  0  0  0            999 V2000
   -1.3547   -2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -1.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -0.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -0.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    1.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    0.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    1.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    2.6053    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    3.4303    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    2.6053    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    0.9553    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19  9  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  2  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
  8 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <OFR_ID>
63

> <CMS-ID>
CMS-199890

> <DTXSID>
DTXSID60864948

> <CASRN>
20566-35-2

> <CAS CLEANED>
20566-35-2

> <PREFERRED_NAME>
1,2-BENZENEDICARBOXYLIC ACID, 3,4,5,6-TETRABROMO-, 1-[2-(2-HYDROXYETHOXY)ETHYL] 2-(2-HYDROXYPROPYL) ESTER

> <Original_SMILES>
CC(O)COC(=O)C1C(=C(Br)C(Br)=C(Br)C=1Br)C(=O)OCCOCCO

> <Canonical_QSARr>
CC(O)COC(=O)C1C(=C(Br)C(Br)=C(Br)C=1Br)C(=O)OCCOCCO

> <InChI_Code_QSARr>
InChI=1S/C15H16Br4O7/c1-7(21)6-26-15(23)9-8(10(16)12(18)13(19)11(9)17)14(22)25-5-4-24-3-2-20/h7,20-21H,2-6H2,1H3

> <InChI Key_QSARr>
OQHHASWHOGRCRC-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
64
  Mrv171c012031811152D          

 21 21  0  0  0  0            999 V2000
   -3.9045    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    1.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    1.0677    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    2.7177    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    3.5427    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    2.7177    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 12 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <OFR_ID>
64

> <CMS-ID>
CMS-199891

> <DTXSID>
DTXSID9052686

> <CASRN>
183658-27-7

> <CAS CLEANED>
183658-27-7

> <PREFERRED_NAME>
BENZOIC ACID, 2,3,4,5-TETRABROMO-, 2-ETHYLHEXYL ESTER

> <Original_SMILES>
CCCCC(COC(=O)C1C=C(Br)C(Br)=C(Br)C=1Br)CC

> <Canonical_QSARr>
CCCCC(COC(=O)C1C=C(Br)C(Br)=C(Br)C=1Br)CC

> <InChI_Code_QSARr>
InChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3

> <InChI Key_QSARr>
HVDXCGSGEQKWGB-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
65
  Mrv171c012031811152D          

 31 32  0  0  0  0            999 V2000
   -4.2088    0.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862   -2.4216    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -2.4861    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403   -0.5901    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    0.7942    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    1.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    0.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    0.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    0.7942    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -0.2324    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.3915    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    0.5045    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    1.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    1.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    1.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  2  0  0  0  0
 28 17  1  0  0  0  0
 29 28  1  0  0  0  0
 14 29  1  0  0  0  0
 30 14  1  0  0  0  0
 31 30  1  0  0  0  0
 10 31  1  0  0  0  0
M  END
> <OFR_ID>
65

> <CMS-ID>
CMS-56663

> <DTXSID>
DTXSID1069455

> <CASRN>
61090-89-9

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
O=P1(OCC2(CO1)COP(=O)(OC2)OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr

> <Canonical_QSARr>
O=P1(OCC2(CO1)COP(=O)(OC2)OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr

> <InChI_Code_QSARr>
InChI=1S/C15H24Br6O8P2/c16-1-13(2-17,3-18)7-24-30(22)26-9-15(10-27-30)11-28-31(23,29-12-15)25-8-14(4-19,5-20)6-21/h1-12H2

> <InChI Key_QSARr>
UASQAKNFTHVEDR-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
66
  Mrv171c012031811152D          

 29 28  0  0  0  0            999 V2000
    3.8080    6.8078    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    5.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    5.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    6.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    6.2847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    4.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    4.1413    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    5.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    4.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    3.9203    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    4.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    3.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    2.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    2.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.0328    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    2.9847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    0.8413    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    3.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    1.0624    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    1.2538    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    2.4913    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <OFR_ID>
66

> <CMS-ID>
CMS-199894

> <DTXSID>
DTXSID0058691

> <CASRN>
19186-97-1

> <CAS CLEANED>
19186-97-1

> <PREFERRED_NAME>
1-PROPANOL, 3-BROMO-2,2-BIS(BROMOMETHYL)-, 1,1',1''-PHOSPHATE

> <Original_SMILES>
O=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr

> <Canonical_QSARr>
O=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr

> <InChI_Code_QSARr>
InChI=1S/C15H24Br9O4P/c16-1-13(2-17,3-18)10-26-29(25,27-11-14(4-19,5-20)6-21)28-12-15(7-22,8-23)9-24/h1-12H2

> <InChI Key_QSARr>
BHYQWBKCXBXPKM-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
67
  Mrv171c012031811152D          

 21 20  0  0  0  0            999 V2000
   -7.1310    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    3.5785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876    4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876    3.5785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    3.5785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    3.5785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    3.5785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    3.5785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <OFR_ID>
67

> <CMS-ID>
CMS-8024

> <DTXSID>
DTXSID10872457

> <CASRN>
NOCAS_872457

> <CAS CLEANED>
85535-85-9

> <PREFERRED_NAME>
PAROIL 1048 [C15 Shown]

> <Original_SMILES>
CC(Cl)CC(Cl)CC(Cl)CCCC(Cl)CC(Cl)CC(C)Cl

> <Canonical_QSARr>
CC(Cl)CC(Cl)CC(Cl)CCCC(Cl)CC(Cl)CC(C)Cl

> <InChI_Code_QSARr>
InChI=1S/C15H26Cl6/c1-10(16)6-14(20)8-12(18)4-3-5-13(19)9-15(21)7-11(2)17/h10-15H,3-9H2,1-2H3

> <InChI Key_QSARr>
UNUODZXWGYJEJA-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
68
  Mrv171c012031811152D          

 26 27  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <OFR_ID>
68

> <CMS-ID>
CMS-199907

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
31977-87-4

> <PREFERRED_NAME>
1,4,-Bis(2,4,6-tribromophenoxy)-2,3-dibromobutene

> <Original_SMILES>
Br/C(/COC1C(Br)=CC(Br)=CC=1Br)=C(/Br)\COC1C(Br)=CC(Br)=CC=1Br

> <Canonical_QSARr>
BrC(COC1C(Br)=CC(Br)=CC=1Br)=C(Br)COC1C(Br)=CC(Br)=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C16H8Br8O2/c17-7-1-9(19)15(10(20)2-7)25-5-13(23)14(24)6-26-16-11(21)3-8(18)4-12(16)22/h1-4H,5-6H2

> <InChI Key_QSARr>
OOCAXALPLINHDQ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
69
  Mrv171c012031811152D          

 23 24  0  0  0  0            999 V2000
    3.5412   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.1848    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -1.2902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -2.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -3.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -2.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -3.7652    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -1.2902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 15  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 11 20  2  0  0  0  0
 21  7  2  0  0  0  0
 22 21  1  0  0  0  0
  3 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <OFR_ID>
69

> <CMS-ID>
CMS-199880

> <DTXSID>
DTXSID10865889

> <CASRN>
37853-61-5

> <CAS CLEANED>
37853-61-5

> <PREFERRED_NAME>
Benzene, 1,1'-(1-methylethylidene)bis[3,5-dibromo-4-methoxy-

> <Original_SMILES>
CC(C)(C1=CC(Br)=C(OC)C(Br)=C1)C1=CC(Br)=C(OC)C(Br)=C1

> <Canonical_QSARr>
CC(C)(C1=CC(Br)=C(OC)C(Br)=C1)C1=CC(Br)=C(OC)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C17H16Br4O2/c1-17(2,9-5-11(18)15(22-3)12(19)6-9)10-7-13(20)16(23-4)14(21)8-10/h5-8H,1-4H3

> <InChI Key_QSARr>
XRQKNNNAKHZPSP-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
70
  Mrv171c012031811152D          

 27 28  0  0  0  0            999 V2000
   -3.5299   -3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223    0.8605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    1.2958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    2.3291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    3.1541    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    2.3291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    1.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.6791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 19 13  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <OFR_ID>
70

> <CMS-ID>
CMS-220028

> <DTXSID>
DTXSID1051802

> <CASRN>
1770-80-5

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl

> <Canonical_QSARr>
CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl

> <InChI_Code_QSARr>
InChI=1S/C17H20Cl6O4/c1-3-5-7-26-13(24)9-10(14(25)27-8-6-4-2)16(21)12(19)11(18)15(9,20)17(16,22)23/h9-10H,3-8H2,1-2H3

> <InChI Key_QSARr>
UJAHPBDUQZFDLA-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
71
  Mrv171c012031811152D          

 29 34  0  0  0  0            999 V2000
   -1.7149   -0.4173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444    0.1463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.9896    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -2.4237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -2.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -3.2651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    0.1432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7902   -1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -1.1352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -2.4507    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -2.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -3.2303    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -2.3705    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -0.7087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -2.2935    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 14  1  0  0  0  0
 23 24  1  0  0  0  0
 25 19  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 12  1  0  0  0  0
 28  8  1  0  0  0  0
  2 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <OFR_ID>
71

> <CMS-ID>
CMS-199883

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
13560-92-4

> <PREFERRED_NAME>
1,4:5,8:9,10-Trimethanoanthracene, 1,2,3,4,5,6,7,8,12,12,13,13-dodecachloro-1,4,4a,5,8,8a,9,9a,10,10a-decahydro-

> <Original_SMILES>
ClC1(Cl)C2(Cl)C3C4CC(C5C4C4(Cl)C(Cl)=C(Cl)C5(Cl)C4(Cl)Cl)C3C1(Cl)C(Cl)=C2Cl

> <Canonical_QSARr>
ClC1(Cl)C2(Cl)C3C4CC(C5C4C4(Cl)C(Cl)=C(Cl)C5(Cl)C4(Cl)Cl)C3C1(Cl)C(Cl)=C2Cl

> <InChI_Code_QSARr>
InChI=1S/C17H8Cl12/c18-8-10(20)14(24)6-3-1-2(4(6)12(8,22)16(14,26)27)5-7(3)15(25)11(21)9(19)13(5,23)17(15,28)29/h2-7H,1H2

> <InChI Key_QSARr>
WSEXCYJMFQVEIN-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
72
  Mrv171c012031811152D          

 34 36  0  0  0  0            999 V2000
    2.8232   -1.7097    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.8847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -1.7097    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -2.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -3.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -2.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -1.3685    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -0.8847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -1.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -0.8847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -1.7097    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359   -2.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -3.3597    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -4.1847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -2.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -3.3597    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -2.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -3.7009    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -4.1847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -4.1847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -2.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -3.3597    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  2  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
 16 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 14  2  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
  9 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31  7  2  0  0  0  0
 31 32  1  0  0  0  0
 33 31  1  0  0  0  0
  2 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <OFR_ID>
72

> <CMS-ID>
CMS-11785

> <DTXSID>
DTXSID8047507

> <CASRN>
58965-66-5

> <CAS CLEANED>
58965-66-5

> <PREFERRED_NAME>
TETRADECABROMO-1,4-DIPHENOXYBENZENE

> <Original_SMILES>
BrC1C(OC2=C(Br)C(Br)=C(OC3=C(Br)C(Br)=C(Br)C(Br)=C3Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
BrC1C(OC2=C(Br)C(Br)=C(OC3=C(Br)C(Br)=C(Br)C(Br)=C3Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C18Br14O2/c19-1-3(21)7(25)15(8(26)4(1)22)33-17-11(29)13(31)18(14(32)12(17)30)34-16-9(27)5(23)2(20)6(24)10(16)28

> <InChI Key_QSARr>
YMIUHIAWWDYGGU-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
73
  Mrv171c012031811152D          

 26 28  0  0  0  0            999 V2000
   -0.6797   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -2.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -1.3480    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -0.2439    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   -0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    1.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    2.3465    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    1.5215    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    0.8540    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    0.0290    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -1.6210    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -2.4460    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17  7  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 17  2  0  0  0  0
M  END
> <OFR_ID>
73

> <CMS-ID>
CMS-199874

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
155613-93-7

> <PREFERRED_NAME>
Octabromo-1,3,3-trimethyl-1-phenylindan

> <Original_SMILES>
CC1(C)C2=C(C(Br)=C(Br)C(Br)=C2Br)C(C)(C2C=CC=C(Br)C=2Br)C1(Br)Br

> <Canonical_QSARr>
CC1(C)C2=C(C(Br)=C(Br)C(Br)=C2Br)C(C)(C2C=CC=C(Br)C=2Br)C1(Br)Br

> <InChI_Code_QSARr>
InChI=1S/C18H12Br8/c1-16(2)9-10(13(22)15(24)14(23)12(9)21)17(3,18(16,25)26)7-5-4-6-8(19)11(7)20/h4-6H,1-3H3

> <InChI Key_QSARr>
DYJSZBVSJTVTKJ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
74
  Mrv171c012031811152D          

 26 28  0  0  0  0            999 V2000
   -1.1088   -1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.8004    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -0.0246    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -1.6746    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -2.4996    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    1.4678    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    1.4678    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -1.0072    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -1.3345    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12  4  2  0  0  0  0
 12 13  1  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 16 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 14  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <OFR_ID>
74

> <CMS-ID>
CMS-199909

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
893843-07-7

> <PREFERRED_NAME>
1H-Indene, 4,5,6,7-tetrabromo-2,3-dihydro-1,1,3-trimethyl-3-(2,3,4,6-tetrabromophenyl)-

> <Original_SMILES>
CC1(C)C(Br)C(C)(C2C(Br)=CC(Br)=CC=2Br)C2C1=C(Br)C(Br)=C(Br)C=2Br

> <Canonical_QSARr>
CC1(C)C(Br)C(C)(C2C(Br)=CC(Br)=CC=2Br)C2C1=C(Br)C(Br)=C(Br)C=2Br

> <InChI_Code_QSARr>
InChI=1S/C18H12Br8/c1-17(2)10-11(13(23)15(25)14(24)12(10)22)18(3,16(17)26)9-7(20)4-6(19)5-8(9)21/h4-5,16H,1-3H3

> <InChI Key_QSARr>
QADGNQKXJNSNIT-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
75
  Mrv171c012031811152D          

 26 28  0  0  0  0            999 V2000
   -0.1013   -2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -2.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    0.5446    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -0.2804    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -1.9304    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -2.7554    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    1.2121    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    2.0371    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    1.2121    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -0.4379    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12  4  2  0  0  0  0
 12 13  1  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  2  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
 16 25  2  0  0  0  0
 26 14  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <OFR_ID>
75

> <CMS-ID>
CMS-199916

> <DTXSID>
DTXSID30858238

> <CASRN>
1084889-51-9

> <CAS CLEANED>
1084889-51-9

> <PREFERRED_NAME>
1H-Indene, 4,5,6,7-tetrabromo-2,3-dihydro-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)-

> <Original_SMILES>
CC1(C)CC(C)(C2=CC(Br)=C(Br)C(Br)=C2Br)C2C1=C(Br)C(Br)=C(Br)C=2Br

> <Canonical_QSARr>
CC1(C)CC(C)(C2=CC(Br)=C(Br)C(Br)=C2Br)C2C1=C(Br)C(Br)=C(Br)C=2Br

> <InChI_Code_QSARr>
InChI=1S/C18H12Br8/c1-17(2)5-18(3,6-4-7(19)11(21)14(24)10(6)20)9-8(17)12(22)15(25)16(26)13(9)23/h4H,5H2,1-3H3

> <InChI Key_QSARr>
MVUXOUVWNWWKOU-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
76
  Mrv171c012031811152D          

 26 28  0  0  0  0            999 V2000
   -0.0611   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    0.7671    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -0.0579    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -1.7079    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -2.5329    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    1.4345    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546    1.4345    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -0.2155    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -1.0405    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12  4  2  0  0  0  0
 12 13  1  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  2  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 14  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <OFR_ID>
76

> <CMS-ID>
CMS-199908

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
1025956-65-3

> <PREFERRED_NAME>
1H-Indene, 2,4,5,6,7-pentabromo-2,3-dihydro-1,1,3-trimethyl-3-(2,4,6-tribromophenyl)-

> <Original_SMILES>
CC1(C)CC(C)(C2C(Br)=CC(Br)=C(Br)C=2Br)C2C1=C(Br)C(Br)=C(Br)C=2Br

> <Canonical_QSARr>
CC1(C)CC(C)(C2C(Br)=CC(Br)=C(Br)C=2Br)C2C1=C(Br)C(Br)=C(Br)C=2Br

> <InChI_Code_QSARr>
InChI=1S/C18H12Br8/c1-17(2)5-18(3,8-6(19)4-7(20)11(21)12(8)22)10-9(17)13(23)15(25)16(26)14(10)24/h4H,5H2,1-3H3

> <InChI Key_QSARr>
XJAWWDJBEFQGCJ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
77
  Mrv171c012031811152D          

 30 34  0  0  0  0            999 V2000
    4.2599   -2.8757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -3.4540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -2.3915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.8799    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -0.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -0.0285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -2.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -2.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -2.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -3.4244    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -2.3772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -1.0856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -0.0642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -1.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -0.9126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -2.5779    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376   -1.0630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 10 24  1  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  2  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29  8  1  0  0  0  0
  2 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <OFR_ID>
77

> <CMS-ID>
CMS-5606

> <DTXSID>
DTXSID7027750

> <CASRN>
13560-89-9

> <CAS CLEANED>
13560-89-9

> <PREFERRED_NAME>
1,4:7,10-DIMETHANODIBENZO[A,E]CYCLOOCTENE, 1,2,3,4,7,8,9,10,13,13,14,14-DODECACHLORO-1,4,4A,5,6,6A,7,10,10A,11,12,12A-DODECAHYDRO-

> <Original_SMILES>
ClC1(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C(Cl)=C2Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl

> <Canonical_QSARr>
ClC1(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C(Cl)=C2Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl

> <InChI_Code_QSARr>
InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2

> <InChI Key_QSARr>
UGQQAJOWXNCOPY-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
78
  Mrv171c012031811152D          

 31 32  0  0  0  0            999 V2000
   -5.7159   -3.3396    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -3.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -4.1646    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -4.1646    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -2.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -0.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6896    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.7854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.0396    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6896    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 19  2  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  0  0  0  0
 15 28  2  0  0  0  0
 29 11  2  0  0  0  0
 30 29  1  0  0  0  0
  7 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <OFR_ID>
78

> <CMS-ID>
CMS-10972

> <DTXSID>
DTXSID5044942

> <CASRN>
42757-55-1

> <CAS CLEANED>
42757-55-1

> <PREFERRED_NAME>
1,1'-SULFONYLBIS[3,5-DIBROMO-4-(2,3-DIBROMOPROPOXY)BENZENE]

> <Original_SMILES>
O=S(=O)(C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1)C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1

> <Canonical_QSARr>
O=S(=O)(C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1)C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2

> <InChI Key_QSARr>
CWZVMVIHYSYLSI-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
79
  Mrv171c012031811152D          

 32 35  0  0  0  0            999 V2000
   -3.7879   -0.3482    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2169   -1.1732    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2169   -2.8232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -3.6482    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -0.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -1.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    0.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    0.3663    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.4587    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -2.1087    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -2.9337    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -2.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 19  2  0  0  0  0
 29 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  0  0  0  0
 13 31  1  0  0  0  0
 31  9  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <OFR_ID>
79

> <CMS-ID>
CMS-3927

> <DTXSID>
DTXSID6024626

> <CASRN>
32588-76-4

> <CAS CLEANED>
32588-76-4

> <PREFERRED_NAME>
1,2-BIS(TETRABROMOPHTHALIMIDO)ETHANE

> <Original_SMILES>
O=C1C2C(=C(Br)C(Br)=C(Br)C=2Br)C(=O)N1CCN1C(=O)C2=C(C(Br)=C(Br)C(Br)=C2Br)C1=O

> <Canonical_QSARr>
O=C1C2C(=C(Br)C(Br)=C(Br)C=2Br)C(=O)N1CCN1C(=O)C2=C(C(Br)=C(Br)C(Br)=C2Br)C1=O

> <InChI_Code_QSARr>
InChI=1S/C18H4Br8N2O4/c19-7-3-4(8(20)12(24)11(7)23)16(30)27(15(3)29)1-2-28-17(31)5-6(18(28)32)10(22)14(26)13(25)9(5)21/h1-2H2

> <InChI Key_QSARr>
DYIZJUDNMOIZQO-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
80
  Mrv171c012031811152D          

 32 34  0  0  0  0            999 V2000
    3.5428   -2.9770    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -0.5020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -1.7395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -2.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -0.5020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8874   -0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -0.5020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 32 30  1  0  0  0  0
  2 32  2  0  0  0  0
M  END
> <OFR_ID>
80

> <CMS-ID>
CMS-220009

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
O=P(OC1C(Br)=CC(Br)=CC=1Br)(OC1C(Br)=CC(Br)=CC=1Br)OC1C(Br)=CC(Br)=CC=1Br

> <Canonical_QSARr>
O=P(OC1C(Br)=CC(Br)=CC=1Br)(OC1C(Br)=CC(Br)=CC=1Br)OC1C(Br)=CC(Br)=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C18H6Br9O4P/c19-7-1-10(22)16(11(23)2-7)29-32(28,30-17-12(24)3-8(20)4-13(17)25)31-18-14(26)5-9(21)6-15(18)27/h1-6H

> <InChI Key_QSARr>
RMXMITCPGRBNAS-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
81
  Mrv171c012031811152D          

 29 31  0  0  0  0            999 V2000
   -1.5838   -0.4321    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.3929    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.8446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -1.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -1.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -2.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -2.0821    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -3.7321    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -2.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -1.5591    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -1.5591    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  2  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 19 26  2  0  0  0  0
 27  5  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
  2 29  2  0  0  0  0
M  END
> <OFR_ID>
81

> <CMS-ID>
CMS-220013

> <DTXSID>
DTXSID9052711

> <CASRN>
49690-63-3

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
O=P(OC1C=CC=C(Br)C=1Br)(OC1=CC=CC(Br)=C1Br)OC1=CC=CC(Br)=C1Br

> <Canonical_QSARr>
O=P(OC1C=CC=C(Br)C=1Br)(OC1=CC=CC(Br)=C1Br)OC1=CC=CC(Br)=C1Br

> <InChI_Code_QSARr>
InChI=1S/C18H9Br6O4P/c19-10-4-1-7-13(16(10)22)26-29(25,27-14-8-2-5-11(20)17(14)23)28-15-9-3-6-12(21)18(15)24/h1-9H

> <InChI Key_QSARr>
LRSNDFOWYYKLHB-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
82
  Mrv171c012031811152D          

 27 28  0  0  0  0            999 V2000
    4.2867    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.1307    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.3443    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -2.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.8193    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.3443    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 17  2  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
 13 24  2  0  0  0  0
 25  9  2  0  0  0  0
 26 25  1  0  0  0  0
  5 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <OFR_ID>
82

> <CMS-ID>
CMS-199912

> <DTXSID>
DTXSID30885564

> <CASRN>
33798-02-6

> <CAS CLEANED>
33798-02-6

> <PREFERRED_NAME>
Phenol, 4,4'-(1-methylethylidene)bis[2,6-dibromo-, 1,1'-diacetate

> <Original_SMILES>
CC(C)(C1=CC(Br)=C(OC(C)=O)C(Br)=C1)C1=CC(Br)=C(OC(C)=O)C(Br)=C1

> <Canonical_QSARr>
CC(C)(C1=CC(Br)=C(OC(C)=O)C(Br)=C1)C1=CC(Br)=C(OC(C)=O)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C19H16Br4O4/c1-9(24)26-17-13(20)5-11(6-14(17)21)19(3,4)12-7-15(22)18(16(23)8-12)27-10(2)25/h5-8H,1-4H3

> <InChI Key_QSARr>
ZUBOJXBQSZDOID-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
83
  Mrv171c012031811152D          

 27 28  0  0  0  0            999 V2000
   -0.4123    0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    3.8185    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    2.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    2.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    2.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    1.3435    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.1315    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.3435    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13  8  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
  4 15  2  0  0  0  0
  2 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 20  2  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  0  0  0  0
 16 27  2  0  0  0  0
M  END
> <OFR_ID>
83

> <CMS-ID>
CMS-7880

> <DTXSID>
DTXSID4038922

> <CASRN>
4162-45-2

> <CAS CLEANED>
4162-45-2

> <PREFERRED_NAME>
ETHANOL, 2,2'-((1-METHYLETHYLIDENE)BIS((2,6-DIBROMO-4,1-PHENYLENE)OXY))BIS-

> <Original_SMILES>
CC(C)(C1=CC(Br)=C(OCCO)C(Br)=C1)C1=CC(Br)=C(OCCO)C(Br)=C1

> <Canonical_QSARr>
CC(C)(C1=CC(Br)=C(OCCO)C(Br)=C1)C1=CC(Br)=C(OCCO)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C19H20Br4O4/c1-19(2,11-7-13(20)17(14(21)8-11)26-5-3-24)12-9-15(22)18(16(23)10-12)27-6-4-25/h7-10,24-25H,3-6H2,1-2H3

> <InChI Key_QSARr>
RVHUMFJSCJBNGS-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
84
  Mrv171c012031811152D          

 30 35  0  0  0  0            999 V2000
    1.6426    3.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.9872    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.3372    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    2.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876    2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751    1.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    1.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195    1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    1.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    0.6228    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    2.2728    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    2.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12  4  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 21  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <OFR_ID>
84

> <CMS-ID>
CMS-220037

> <DTXSID>
DTXSID6052168

> <CASRN>
52907-07-0

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
O=C1C2C(C3CC2C(Br)C3Br)C(=O)N1CCN1C(=O)C2C(C3CC2C(Br)C3Br)C1=O

> <Canonical_QSARr>
O=C1C2C(C3CC2C(Br)C3Br)C(=O)N1CCN1C(=O)C2C(C3CC2C(Br)C3Br)C1=O

> <InChI_Code_QSARr>
InChI=1S/C20H20Br4N2O4/c21-13-5-3-6(14(13)22)10-9(5)17(27)25(18(10)28)1-2-26-19(29)11-7-4-8(12(11)20(26)30)16(24)15(7)23/h5-16H,1-4H2

> <InChI Key_QSARr>
WOFYQUJNULCFLN-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
85
  Mrv171c012031811152D          

 29 30  0  0  0  0            999 V2000
   -0.4123    0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.8186    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    2.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    1.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    1.3436    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.1314    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    0.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.3436    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  8  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
  4 16  2  0  0  0  0
  2 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 21  2  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
 17 29  2  0  0  0  0
M  END
> <OFR_ID>
85

> <CMS-ID>
CMS-199879

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
55205-38-4

> <PREFERRED_NAME>
2-Propenoic acid, 1,1'-[(1-methylethylidene)bis(2,6-dibromo-4,1-phenylene)] ester

> <Original_SMILES>
CC(C)(C1=CC(Br)=C(OC(=O)C=C)C(Br)=C1)C1=CC(Br)=C(OC(=O)C=C)C(Br)=C1

> <Canonical_QSARr>
CC(C)(C1=CC(Br)=C(OC(=O)C=C)C(Br)=C1)C1=CC(Br)=C(OC(=O)C=C)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C21H16Br4O4/c1-5-17(26)28-19-13(22)7-11(8-14(19)23)21(3,4)12-9-15(24)20(16(25)10-12)29-18(27)6-2/h5-10H,1-2H2,3-4H3

> <InChI Key_QSARr>
VSVDQVJQWXJJSS-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
86
  Mrv171c012031811152D          

 27 28  0  0  0  0            999 V2000
   -0.4123    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    3.8181    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    2.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    1.3431    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.1319    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.3431    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  8  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
  4 15  2  0  0  0  0
  2 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 20  2  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  0  0  0  0
 16 27  2  0  0  0  0
M  END
> <OFR_ID>
86

> <CMS-ID>
CMS-6230

> <DTXSID>
DTXSID2029327

> <CASRN>
25327-89-3

> <CAS CLEANED>
25327-89-3

> <PREFERRED_NAME>
BENZENE, 1,1'-(1-METHYLETHYLIDENE)BIS[3,5-DIBROMO-4-(2-PROPENYLOXY)-

> <Original_SMILES>
CC(C)(C1=CC(Br)=C(OCC=C)C(Br)=C1)C1=CC(Br)=C(OCC=C)C(Br)=C1

> <Canonical_QSARr>
CC(C)(C1=CC(Br)=C(OCC=C)C(Br)=C1)C1=CC(Br)=C(OCC=C)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C21H20Br4O2/c1-5-7-26-19-15(22)9-13(10-16(19)23)21(3,4)14-11-17(24)20(18(25)12-14)27-8-6-2/h5-6,9-12H,1-2,7-8H2,3-4H3

> <InChI Key_QSARr>
PWXTUWQHMIFLKL-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
87
  Mrv171c012031811152D          

 29 32  0  0  0  0            999 V2000
    1.3746    4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    2.2684    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -0.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    2.2684    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    5.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    6.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    7.2184    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    7.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    8.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    8.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    9.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    9.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    9.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    6.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    7.2184    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14  8  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
  4 16  2  0  0  0  0
  2 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 21  2  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
 17 29  2  0  0  0  0
M  END
> <OFR_ID>
87

> <CMS-ID>
CMS-199882

> <DTXSID>
DTXSID0052700

> <CASRN>
3072-84-2

> <CAS CLEANED>
3072-84-2

> <PREFERRED_NAME>
Oxirane, 2,2'-[(1-methylethylidene)bis[(2,6-dibromo-4,1-phenylene)oxymethylene]]bis-

> <Original_SMILES>
CC(C)(C1=CC(Br)=C(OCC2CO2)C(Br)=C1)C1=CC(Br)=C(OCC2CO2)C(Br)=C1

> <Canonical_QSARr>
CC(C)(C1=CC(Br)=C(OCC2CO2)C(Br)=C1)C1=CC(Br)=C(OCC2CO2)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C21H20Br4O4/c1-21(2,11-3-15(22)19(16(23)4-11)28-9-13-7-26-13)12-5-17(24)20(18(25)6-12)29-10-14-8-27-14/h3-6,13-14H,7-10H2,1-2H3

> <InChI Key_QSARr>
ZJRAAAWYHORFHN-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
88
  Mrv171c012031811152D          

 29 30  0  0  0  0            999 V2000
    4.8534    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -0.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    1.3868    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -1.0882    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -2.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -3.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -4.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -3.5632    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -1.0882    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 18  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  0  0  0  0
 14 26  2  0  0  0  0
 27 10  2  0  0  0  0
 28 27  1  0  0  0  0
  6 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <OFR_ID>
88

> <CMS-ID>
CMS-199881

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
37419-42-4

> <PREFERRED_NAME>
Phenol, 4,4'-(1-methylethylidene)bis[2,6-dibromo-, dipropanoate (9CI)

> <Original_SMILES>
CC(C)(C1=CC(Br)=C(OC(=O)CC)C(Br)=C1)C1=CC(Br)=C(OC(=O)CC)C(Br)=C1

> <Canonical_QSARr>
CC(C)(C1=CC(Br)=C(OC(=O)CC)C(Br)=C1)C1=CC(Br)=C(OC(=O)CC)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C21H20Br4O4/c1-5-17(26)28-19-13(22)7-11(8-14(19)23)21(3,4)12-9-15(24)20(16(25)10-12)29-18(27)6-2/h7-10H,5-6H2,1-4H3

> <InChI Key_QSARr>
CHPHPONWLVLQCX-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
89
  Mrv171c012031811152D          

 31 32  0  0  0  0            999 V2000
    0.2744    0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.5835    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -0.8915    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -2.5415    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.8915    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    1.5835    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    3.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    3.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    4.0585    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777    3.2335    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    3.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    4.0585    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15  8  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
  4 17  2  0  0  0  0
  2 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 22  2  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  0  0  0  0
 18 31  2  0  0  0  0
M  END
> <OFR_ID>
89

> <CMS-ID>
CMS-6698

> <DTXSID>
DTXSID3032129

> <CASRN>
21850-44-2

> <CAS CLEANED>
21850-44-2

> <PREFERRED_NAME>
2,2',3,3'-TETRABROMOBISPHENOL A

> <Original_SMILES>
CC(C)(C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1)C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1

> <Canonical_QSARr>
CC(C)(C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1)C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C21H20Br8O2/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23/h3-6,13-14H,7-10H2,1-2H3

> <InChI Key_QSARr>
LXIZRZRTWSDLKK-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
90
  Mrv171c012031811152D          

 25 25  0  0  0  0            999 V2000
   -6.0219    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    2.1375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385    4.6125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    5.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    4.6125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  2  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <OFR_ID>
90

> <CMS-ID>
CMS-202322

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
168434-45-5

> <PREFERRED_NAME>
3-(TETRABROMOPENTADECYL)-2,4,6-TRIBROMOPHENOL

> <Original_SMILES>
CCCCCCCCCCCCCCCC1C(Br)=CC(Br)=C(O)C=1Br

> <Canonical_QSARr>
CCCCCCCCCCCCCCCC1C(Br)=CC(Br)=C(O)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C21H33Br3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(22)16-19(23)21(25)20(17)24/h16,25H,2-15H2,1H3

> <InChI Key_QSARr>
HFWHCMJIRNZJBX-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
91
  Mrv171c012031811152D          

 36 39  0  0  0  0            999 V2000
    1.3961   -5.8331    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -3.3581    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -4.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -2.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -0.8831    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    1.5919    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -0.8831    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -1.7081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -0.8831    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486   -3.3581    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -3.3581    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -2.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -5.8331    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 10  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 28  2  0  0  0  0
 31 30  1  0  0  0  0
 24 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 22  1  0  0  0  0
  8 33  2  0  0  0  0
 34  6  2  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  0  0  0  0
  2 36  2  0  0  0  0
M  END
> <OFR_ID>
91

> <CMS-ID>
CMS-199914

> <DTXSID>
DTXSID0058695

> <CASRN>
25713-60-4

> <CAS CLEANED>
25713-60-4

> <PREFERRED_NAME>
1,3,5-Triazine, 2,4,6-tris(2,4,6-tribromophenoxy)-

> <Original_SMILES>
BrC1=CC(Br)=C(OC2N=C(N=C(N=2)OC2C(Br)=CC(Br)=CC=2Br)OC2C(Br)=CC(Br)=CC=2Br)C(Br)=C1

> <Canonical_QSARr>
BrC1=CC(Br)=C(OC2N=C(N=C(N=2)OC2C(Br)=CC(Br)=CC=2Br)OC2C(Br)=CC(Br)=CC=2Br)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C21H6Br9N3O3/c22-7-1-10(25)16(11(26)2-7)34-19-31-20(35-17-12(27)3-8(23)4-13(17)28)33-21(32-19)36-18-14(29)5-9(24)6-15(18)30/h1-6H

> <InChI Key_QSARr>
BDFBPPCACYFGFA-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
92
  Mrv171c012031811152D          

 40 42  0  0  0  0            999 V2000
    4.2841   -1.7356    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -0.9106    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -1.7356    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -2.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -3.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -2.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -3.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -4.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -2.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -1.7356    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -0.9106    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -1.7356    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -2.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -3.3856    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -3.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -4.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -4.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -5.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -5.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -4.6231    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040   -5.4481    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -6.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040   -7.0981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -7.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -7.9231    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -6.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -7.0981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -3.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -4.2106    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -2.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -3.3856    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  2  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  2  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  0  0  0  0
 26 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37  7  2  0  0  0  0
 37 38  1  0  0  0  0
 39 37  1  0  0  0  0
  2 39  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <OFR_ID>
92

> <CMS-ID>
CMS-199893

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
82001-21-6

> <PREFERRED_NAME>
Bis(pentabromobenzyl) tetrabromophthalate

> <Original_SMILES>
O=C(OCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br)C1=C(C(Br)=C(Br)C(Br)=C1Br)C(=O)OCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <Canonical_QSARr>
O=C(OCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br)C1=C(C(Br)=C(Br)C(Br)=C1Br)C(=O)OCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <InChI_Code_QSARr>
InChI=1S/C22H4Br14O4/c23-7-3(8(24)14(30)19(35)13(7)29)1-39-21(37)5-6(12(28)18(34)17(33)11(5)27)22(38)40-2-4-9(25)15(31)20(36)16(32)10(4)26/h1-2H2

> <InChI Key_QSARr>
NIMRNRQNVGDVEU-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
93
  Mrv171c012031811152D          

 36 38  0  0  0  0            999 V2000
    1.3623    0.7086    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    1.5336    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    0.7086    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -1.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -2.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -1.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -4.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -4.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -5.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -5.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -5.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -6.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -7.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -6.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -5.8914    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -7.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -6.7164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -7.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -8.3664    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -8.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -9.1914    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -7.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -8.3664    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -4.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -1.7664    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -0.9414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  2  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  2  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
 20 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 15  2  0  0  0  0
 32 31  1  0  0  0  0
 12 32  2  0  0  0  0
 33  7  2  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  0  0  0  0
  2 35  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <OFR_ID>
93

> <CMS-ID>
CMS-199892

> <DTXSID>
DTXSID70849024

> <CASRN>
90075-91-5

> <CAS CLEANED>
90075-91-5

> <PREFERRED_NAME>
Bis(pentabromobenzyl) terephthalate

> <Original_SMILES>
O=C(OCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br)C1C=CC(=CC=1)C(=O)OCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <Canonical_QSARr>
O=C(OCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br)C1C=CC(=CC=1)C(=O)OCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <InChI_Code_QSARr>
InChI=1S/C22H8Br10O4/c23-11-9(12(24)16(28)19(31)15(11)27)5-35-21(33)7-1-2-8(4-3-7)22(34)36-6-10-13(25)17(29)20(32)18(30)14(10)26/h1-4H,5-6H2

> <InChI Key_QSARr>
HLVCXDICWMLXBH-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
94
  Mrv171c012031811152D          

 32 32  0  0  0  0            999 V2000
   -2.8894   -3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    0.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    0.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    0.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    0.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    2.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553    1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842    1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    3.3212    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    4.1462    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    3.3212    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    1.6712    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 13  2  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  2  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  0  0  0  0
 12 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <OFR_ID>
94

> <CMS-ID>
CMS-5720

> <DTXSID>
DTXSID7027887

> <CASRN>
26040-51-7

> <CAS CLEANED>
26040-51-7

> <PREFERRED_NAME>
BIS(2-ETHYLHEXYL) TETRABROMOPHTHALATE

> <Original_SMILES>
CCCCC(COC(=O)C1C(=C(Br)C(Br)=C(Br)C=1Br)C(=O)OCC(CCCC)CC)CC

> <Canonical_QSARr>
CCCCC(COC(=O)C1C(=C(Br)C(Br)=C(Br)C=1Br)C(=O)OCC(CCCC)CC)CC

> <InChI_Code_QSARr>
InChI=1S/C24H34Br4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3

> <InChI Key_QSARr>
UUEDINPOVKWVAZ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
95
  Mrv171c012031811152D          

 30 29  0  0  0  0            999 V2000
   15.0334   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3189   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6044   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8900   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1755   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4610   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7465   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0321   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3176   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6031   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4584   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3176    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4610   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.3189   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7478   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4623   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 15 24  1  0  0  0  0
 12 25  1  0  0  0  0
  9 26  1  0  0  0  0
  6 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <OFR_ID>
95

> <CMS-ID>
CMS-274

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
CCCC(Cl)CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCCC(Cl)CCC

> <Canonical_QSARr>
CCCC(Cl)CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCCC(Cl)CCC

> <InChI_Code_QSARr>
InChI=1S/C24H44Cl6/c1-3-7-19(25)9-5-11-21(27)13-15-23(29)17-18-24(30)16-14-22(28)12-6-10-20(26)8-4-2/h19-24H,3-18H2,1-2H3

> <InChI Key_QSARr>
QKUNKVYPGIOQNP-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
96
  Mrv171c012031811152D          

 35 36  0  0  0  0            999 V2000
    0.1473    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    1.8017    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    0.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -1.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -1.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -3.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -3.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -0.6733    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    1.8017    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    3.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    3.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    3.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    3.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    4.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    3.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    4.2767    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    3.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17  8  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
  4 19  2  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 24  2  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  0  0  0  0
 20 35  2  0  0  0  0
M  END
> <OFR_ID>
96

> <CMS-ID>
CMS-199878

> <DTXSID>
DTXSID70867243

> <CASRN>
66710-97-2

> <CAS CLEANED>
66710-97-2

> <PREFERRED_NAME>
2-Propenoic acid, 1,1'-[(1-methylethylidene)bis[(2,6-dibromo-4,1-phenylene)oxy-2,1-ethanediyl]] ester

> <Original_SMILES>
CC(C)(C1=CC(Br)=C(OCCOC(=O)C=C)C(Br)=C1)C1=CC(Br)=C(OCCOC(=O)C=C)C(Br)=C1

> <Canonical_QSARr>
CC(C)(C1=CC(Br)=C(OCCOC(=O)C=C)C(Br)=C1)C1=CC(Br)=C(OCCOC(=O)C=C)C(Br)=C1

> <InChI_Code_QSARr>
InChI=1S/C25H24Br4O6/c1-5-21(30)32-7-9-34-23-17(26)11-15(12-18(23)27)25(3,4)16-13-19(28)24(20(29)14-16)35-10-8-33-22(31)6-2/h5-6,11-14H,1-2,7-10H2,3-4H3

> <InChI Key_QSARr>
OOGPFCFGQOSOOZ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
97
  Mrv171c012031811152D          

  6  5  0  0  0  0            999 V2000
    1.2366   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    0.0007    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -0.7138    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -2.1428    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -1.4283    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <OFR_ID>
97

> <CMS-ID>
CMS-4713

> <DTXSID>
DTXSID1026083

> <CASRN>
79-27-6

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC(Br)C(Br)Br

> <Canonical_QSARr>
BrC(Br)C(Br)Br

> <InChI_Code_QSARr>
InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H

> <InChI Key_QSARr>
QXSZNDIIPUOQMB-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
98
  Mrv171c012031811152D          

  7  6  0  0  0  0            999 V2000
    0.8250   -2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <OFR_ID>
98

> <CMS-ID>
CMS-4597

> <DTXSID>
DTXSID8025830

> <CASRN>
75-95-6

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC(Br)C(Br)(Br)Br

> <Canonical_QSARr>
BrC(Br)C(Br)(Br)Br

> <InChI_Code_QSARr>
InChI=1S/C2HBr5/c3-1(4)2(5,6)7/h1H

> <InChI Key_QSARr>
OGVPXEPSTZMAFF-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
99
  Mrv171c012031811152D          

  7  6  0  0  0  0            999 V2000
   -0.8357    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    0.5910    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    2.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <OFR_ID>
99

> <CMS-ID>
CMS-220019

> <DTXSID>
DTXSID90884159

> <CASRN>
5445-17-0

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
COC(=O)C(C)Br

> <Canonical_QSARr>
COC(=O)C(C)Br

> <InChI_Code_QSARr>
InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3

> <InChI Key_QSARr>
ACEONLNNWKIPTM-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
100
  Mrv171c012031811152D          

 11 11  0  0  0  0            999 V2000
    0.0021    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.4381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -1.2689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -1.2689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.4381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029    1.3868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    1.3868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <OFR_ID>
100

> <CMS-ID>
CMS-220022

> <DTXSID>
DTXSID2020688

> <CASRN>
77-47-4

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
ClC1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <Canonical_QSARr>
ClC1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <InChI_Code_QSARr>
InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8

> <InChI Key_QSARr>
VUNCWTMEJYMOOR-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
101
  Mrv171c012031811152D          

  9  8  0  0  0  0            999 V2000
    0.7552    1.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    1.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    2.6011    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.4577    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <OFR_ID>
101

> <CMS-ID>
CMS-170

> <DTXSID>
DTXSID9020164

> <CASRN>
3296-90-0

> <CAS CLEANED>
3296-90-0

> <PREFERRED_NAME>
2,2-BIS(BROMOMETHYL)-1,3-PROPANEDIOL

> <Original_SMILES>
OCC(CBr)(CBr)CO

> <Canonical_QSARr>
OCC(CBr)(CBr)CO

> <InChI_Code_QSARr>
InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2

> <InChI Key_QSARr>
CHUGKEQJSLOLHL-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
102
  Mrv171c012031811152D          

  9  8  0  0  0  0            999 V2000
    0.2352    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    0.7121    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    0.7121    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    2.1410    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <OFR_ID>
102

> <CMS-ID>
CMS-3936

> <DTXSID>
DTXSID9024641

> <CASRN>
1522-92-5

> <CAS CLEANED>
1522-92-5

> <PREFERRED_NAME>
3-BROMO-2,2-BIS(BROMOMETHYL)PROPANOL

> <Original_SMILES>
OCC(CBr)(CBr)CBr

> <Canonical_QSARr>
OCC(CBr)(CBr)CBr

> <InChI_Code_QSARr>
InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2

> <InChI Key_QSARr>
QEJPOEGPNIVDMK-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
103
  Mrv171c012031811152D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8249    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6499    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8249    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8251    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6501    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8251    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <OFR_ID>
103

> <CMS-ID>
CMS-3661

> <DTXSID>
DTXSID1024128

> <CASRN>
87-82-1

> <CAS CLEANED>
87-82-1

> <PREFERRED_NAME>
HEXABROMOBENZENE

> <Original_SMILES>
BrC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
BrC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9

> <InChI Key_QSARr>
CAYGQBVSOZLICD-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
104
  Mrv171c012031811152D          

 15 14  0  0  0  0            999 V2000
    3.0631    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    0.4511    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    1.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    2.9261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    2.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    3.7511    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -0.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -2.0239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -2.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -2.8489    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <OFR_ID>
104

> <CMS-ID>
CMS-31323

> <DTXSID>
DTXSID70275889

> <CASRN>
66389-38-6

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
OP(=O)(OCC(Br)CBr)OCC(Br)CBr

> <Canonical_QSARr>
OP(=O)(OCC(Br)CBr)OCC(Br)CBr

> <InChI_Code_QSARr>
InChI=1S/C6H11Br4O4P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-6H,1-4H2,(H,11,12)

> <InChI Key_QSARr>
CBPKIOGAUWKEFT-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
105
  Mrv171c012031811152D          

 12 11  0  0  0  0            999 V2000
   -0.9087    2.5315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087    1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    0.0565    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087    3.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    4.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    5.0065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    2.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 12  2  0  0  0  0
M  END
> <OFR_ID>
105

> <CMS-ID>
CMS-220038

> <DTXSID>
DTXSID9051589

> <CASRN>
115-98-0

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
C=CP(=O)(OCCCl)OCCCl

> <Canonical_QSARr>
C=CP(=O)(OCCCl)OCCCl

> <InChI_Code_QSARr>
InChI=1S/C6H11Cl2O3P/c1-2-12(9,10-5-3-7)11-6-4-8/h2H,1,3-6H2

> <InChI Key_QSARr>
LHHMNJZNWUJFOC-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
106
  Mrv171c012031811152D          

 13 12  0  0  0  0            999 V2000
    3.3001    1.7039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.7711    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -3.2461    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -3.2461    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <OFR_ID>
106

> <CMS-ID>
CMS-4804

> <DTXSID>
DTXSID0026258

> <CASRN>
140-08-9

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
ClCCOP(OCCCl)OCCCl

> <Canonical_QSARr>
ClCCOP(OCCCl)OCCCl

> <InChI_Code_QSARr>
InChI=1S/C6H12Cl3O3P/c7-1-4-10-13(11-5-2-8)12-6-3-9/h1-6H2

> <InChI Key_QSARr>
LUVCTYHBTXSAMX-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
107
  Mrv171c012031811152D          

 13 12  0  0  0  0            999 V2000
    2.3150   -2.4142    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -2.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -2.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -1.1767    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -2.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    0.0608    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -3.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -3.8431    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <OFR_ID>
107

> <CMS-ID>
CMS-5534

> <DTXSID>
DTXSID8027618

> <CASRN>
6294-34-4

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
O=P(CCCl)(OCCCl)OCCCl

> <Canonical_QSARr>
O=P(CCCl)(OCCCl)OCCCl

> <InChI_Code_QSARr>
InChI=1S/C6H12Cl3O3P/c7-1-4-11-13(10,6-3-9)12-5-2-8/h1-6H2

> <InChI Key_QSARr>
XXIDKSWYSYEFAG-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
108
  Mrv171c012031811152D          

 14 13  0  0  0  0            999 V2000
   -2.5899    4.8533    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    4.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    3.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    2.3783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    1.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043    1.1408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    0.9494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <OFR_ID>
108

> <CMS-ID>
CMS-1431

> <DTXSID>
DTXSID5021411

> <CASRN>
115-96-8

> <CAS CLEANED>
115-96-8

> <PREFERRED_NAME>
TRIS(2-CHLOROETHYL) PHOSPHATE

> <Original_SMILES>
O=P(OCCCl)(OCCCl)OCCCl

> <Canonical_QSARr>
O=P(OCCCl)(OCCCl)OCCCl

> <InChI_Code_QSARr>
InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2

> <InChI Key_QSARr>
HQUQLFOMPYWACS-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
109
  Mrv171c012031811152D          

 10 10  0  0  0  0            999 V2000
    1.2862    0.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    1.7129    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -0.7621    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -0.7621    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <OFR_ID>
109

> <CMS-ID>
CMS-1925

> <DTXSID>
DTXSID6021959

> <CASRN>
118-79-6

> <CAS CLEANED>
118-79-6

> <PREFERRED_NAME>
2,4,6-TRIBROMOPHENOL

> <Original_SMILES>
OC1C(Br)=CC(Br)=CC=1Br

> <Canonical_QSARr>
OC1C(Br)=CC(Br)=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <InChI Key_QSARr>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
110
  Mrv171c012031811152D          

  9  9  0  0  0  0            999 V2000
    1.5581    0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291    1.5538    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -0.9212    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
  2  9  2  0  0  0  0
M  END
> <OFR_ID>
110

> <CMS-ID>
CMS-19632

> <DTXSID>
DTXSID1052290

> <CASRN>
615-58-7

> <CAS CLEANED>
615-58-7

> <PREFERRED_NAME>
2,4-DIBROMOPHENOL

> <Original_SMILES>
OC1=CC=C(Br)C=C1Br

> <Canonical_QSARr>
OC1=CC=C(Br)C=C1Br

> <InChI_Code_QSARr>
InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

> <InChI Key_QSARr>
FAXWFCTVSHEODL-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
111
  Mrv171c012031811152D          

 10 10  0  0  0  0            999 V2000
    1.2862    0.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    1.7358    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -0.7392    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -0.7392    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <OFR_ID>
111

> <CMS-ID>
CMS-220033

> <DTXSID>
DTXSID5051733

> <CASRN>
147-82-0

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
NC1C(Br)=CC(Br)=CC=1Br

> <Canonical_QSARr>
NC1C(Br)=CC(Br)=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C6H4Br3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2

> <InChI Key_QSARr>
GVPODVKBTHCGFU-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
112
  Mrv171c012031811152D          

 12 12  0  0  0  0            999 V2000
    3.0762   -0.6015    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.2235    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -0.6015    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -1.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -2.2515    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -3.0765    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -1.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -2.2515    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <OFR_ID>
112

> <CMS-ID>
CMS-4596

> <DTXSID>
DTXSID4025828

> <CASRN>
87-84-3

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
ClC1C(Br)C(Br)C(Br)C(Br)C1Br

> <Canonical_QSARr>
ClC1C(Br)C(Br)C(Br)C(Br)C1Br

> <InChI_Code_QSARr>
InChI=1S/C6H6Br5Cl/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

> <InChI Key_QSARr>
UZOSVZSBPTTWIG-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
113
  Mrv171c012031811152D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <OFR_ID>
113

> <CMS-ID>
CMS-220014

> <DTXSID>
DTXSID4052687

> <CASRN>
1837-91-8

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C(Br)C(Br)C(Br)C(Br)C1Br

> <Canonical_QSARr>
BrC1C(Br)C(Br)C(Br)C(Br)C1Br

> <InChI_Code_QSARr>
InChI=1S/C6H6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

> <InChI Key_QSARr>
QFQZKISCBJKVHI-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
114
  Mrv171c012031811152D          

 10  9  0  0  0  0            999 V2000
   -1.1440    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875    1.2608    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    0.4358    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    1.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    2.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <OFR_ID>
114

> <CMS-ID>
CMS-220018

> <DTXSID>
DTXSID7024950

> <CASRN>
19660-16-3

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
C=CC(=O)OCC(Br)CBr

> <Canonical_QSARr>
C=CC(=O)OCC(Br)CBr

> <InChI_Code_QSARr>
InChI=1S/C6H8Br2O2/c1-2-6(9)10-4-5(8)3-7/h2,5H,1,3-4H2

> <InChI Key_QSARr>
MUKJDVAYJDKPAG-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
115
  Mrv171c012031811152D          

 16 16  0  0  0  0            999 V2000
    2.2440   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    0.4369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    1.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151    1.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    2.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    4.1494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    2.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    1.6744    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    1.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -0.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
  7 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <OFR_ID>
115

> <CMS-ID>
CMS-220032

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
COP(=O)(COC1N=C(Cl)N=C(Cl)N=1)OC

> <Canonical_QSARr>
COP(=O)(COC1N=C(Cl)N=C(Cl)N=1)OC

> <InChI_Code_QSARr>
InChI=1S/C6H8Cl2N3O4P/c1-13-16(12,14-2)3-15-6-10-4(7)9-5(8)11-6/h3H2,1-2H3

> <InChI Key_QSARr>
MPFOQCIRCMIBGD-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
116
  Mrv171c012031811152D          

 11 11  0  0  0  0            999 V2000
    1.6644    0.6890    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    1.5140    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    0.6890    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -0.9610    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -1.7860    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  2 11  2  0  0  0  0
M  END
> <OFR_ID>
116

> <CMS-ID>
CMS-199876

> <DTXSID>
DTXSID90209646

> <CASRN>
608-90-2

> <CAS CLEANED>
608-90-2

> <PREFERRED_NAME>
1,2,3,4,5-pentabromobenzene

> <Original_SMILES>
BrC1=CC(Br)=C(Br)C(Br)=C1Br

> <Canonical_QSARr>
BrC1=CC(Br)=C(Br)C(Br)=C1Br

> <InChI_Code_QSARr>
InChI=1S/C6HBr5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

> <InChI Key_QSARr>
LLVVSBBXENOOQY-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
117
  Mrv171c012031811152D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6594    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8344    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8156    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6406    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8156    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <OFR_ID>
117

> <CMS-ID>
CMS-2028

> <DTXSID>
DTXSID9022079

> <CASRN>
608-71-9

> <CAS CLEANED>
608-71-9

> <PREFERRED_NAME>
PENTABROMOPHENOL

> <Original_SMILES>
OC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
OC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

> <InChI Key_QSARr>
SVHOVVJFOWGYJO-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
118
  Mrv171c012031811152D          

 11 10  0  0  0  0            999 V2000
   -0.1927   -1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -2.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -0.3003    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -1.1253    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <OFR_ID>
118

> <CMS-ID>
CMS-4085

> <DTXSID>
DTXSID2024951

> <CASRN>
3066-70-4

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
CC(=C)C(=O)OCC(Br)CBr

> <Canonical_QSARr>
CC(=C)C(=O)OCC(Br)CBr

> <InChI_Code_QSARr>
InChI=1S/C7H10Br2O2/c1-5(2)7(10)11-4-6(9)3-8/h6H,1,3-4H2,2H3

> <InChI Key_QSARr>
SOFCUHQPMOGPQX-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
119
  Mrv171c012031811152D          

 16 16  0  0  0  0            999 V2000
    2.0879   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    0.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    1.1317    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    0.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    2.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    2.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    3.6067    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    2.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    1.1317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    1.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
  9 16  2  0  0  0  0
M  END
> <OFR_ID>
119

> <CMS-ID>
CMS-220029

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
CCOP(=O)(OCC)C1N=C(Cl)N=C(Cl)N=1

> <Canonical_QSARr>
CCOP(=O)(OCC)C1N=C(Cl)N=C(Cl)N=1

> <InChI_Code_QSARr>
InChI=1S/C7H10Cl2N3O3P/c1-3-14-16(13,15-4-2)7-11-5(8)10-6(9)12-7/h3-4H2,1-2H3

> <InChI Key_QSARr>
QHDBTTWTGXXUDQ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
120
  Mrv171c012031811152D          

 10  9  0  0  0  0            999 V2000
   -0.2153    2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    3.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    1.1403    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    1.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <OFR_ID>
120

> <CMS-ID>
CMS-220020

> <DTXSID>
DTXSID9052715

> <CASRN>
5445-19-2

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
CCCCC(Br)C(=O)OC

> <Canonical_QSARr>
CCCCC(Br)C(=O)OC

> <InChI_Code_QSARr>
InChI=1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3

> <InChI Key_QSARr>
YGLPDRIMFIXNBI-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
121
  Mrv171c012031811152D          

 13 13  0  0  0  0            999 V2000
    1.9785    0.5351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.7726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    0.9476    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.7024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -1.5274    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -0.7024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <OFR_ID>
121

> <CMS-ID>
CMS-199902

> <DTXSID>
DTXSID70728087

> <CASRN>
58495-09-3

> <CAS CLEANED>
58495-09-3

> <PREFERRED_NAME>
Benzene, 1,2,3,4,5-pentabromo-6-(chloromethyl)-

> <Original_SMILES>
ClCC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
ClCC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C7H2Br5Cl/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H2

> <InChI Key_QSARr>
UJJSQULCWJOFRO-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
122
  Mrv171c012031811152D          

 13 13  0  0  0  0            999 V2000
    1.9785    0.5351    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.7726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    0.9476    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.7024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -1.5274    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -0.7024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <OFR_ID>
122

> <CMS-ID>
CMS-199910

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>
38521-51-6

> <PREFERRED_NAME>
Benzene, 1,2,3,4,5-pentabromo-6-(bromomethyl)-

> <Original_SMILES>
BrCC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
BrCC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C7H2Br6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2

> <InChI Key_QSARr>
PYOIYKRKAHYOKO-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
123
  Mrv171c012031811152D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6595    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8345    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8155    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6405    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8155    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <OFR_ID>
123

> <CMS-ID>
CMS-199906

> <DTXSID>
DTXSID50192686

> <CASRN>
39569-21-6

> <CAS CLEANED>
39569-21-6

> <PREFERRED_NAME>
Benzene, 1,2,3,4-tetrabromo-5-chloro-6-methyl-

> <Original_SMILES>
CC1=C(Cl)C(Br)=C(Br)C(Br)=C1Br

> <Canonical_QSARr>
CC1=C(Cl)C(Br)=C(Br)C(Br)=C1Br

> <InChI_Code_QSARr>
InChI=1S/C7H3Br4Cl/c1-2-3(8)4(9)5(10)6(11)7(2)12/h1H3

> <InChI Key_QSARr>
WMXWTOJJASZOCL-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
124
  Mrv171c012031811152D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6595    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8345    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8155    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6405    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8155    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <OFR_ID>
124

> <CMS-ID>
CMS-4598

> <DTXSID>
DTXSID3025833

> <CASRN>
87-83-2

> <CAS CLEANED>
87-83-2

> <PREFERRED_NAME>
PENTABROMOTOLUENE

> <Original_SMILES>
CC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
CC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3

> <InChI Key_QSARr>
OZHJEQVYCBTHJT-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
125
  Mrv171c012031811152D          

 11 11  0  0  0  0            999 V2000
    1.8686    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    1.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    1.8727    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -0.6023    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -0.6023    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <OFR_ID>
125

> <CMS-ID>
CMS-220031

> <DTXSID>
DTXSID1060558

> <CASRN>
607-99-8

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
COC1C(Br)=CC(Br)=CC=1Br

> <Canonical_QSARr>
COC1C(Br)=CC(Br)=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C7H5Br3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3

> <InChI Key_QSARr>
YXTRCOAFNXQTKL-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
126
  Mrv171c012031811152D          

 15 16  0  0  0  0            999 V2000
    0.9028   -0.9325    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -0.1075    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    1.5425    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    1.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    2.3675    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -0.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <OFR_ID>
126

> <CMS-ID>
CMS-4714

> <DTXSID>
DTXSID6026084

> <CASRN>
632-79-1

> <CAS CLEANED>
632-79-1

> <PREFERRED_NAME>
TETRABROMOPHTHALIC ANHYDRIDE

> <Original_SMILES>
O=C1OC(=O)C2C1=C(Br)C(Br)=C(Br)C=2Br

> <Canonical_QSARr>
O=C1OC(=O)C2C1=C(Br)C(Br)=C(Br)C=2Br

> <InChI_Code_QSARr>
InChI=1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11

> <InChI Key_QSARr>
QHWKHLYUUZGSCW-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
127
  Mrv171c012031811152D          

 15 16  0  0  0  0            999 V2000
   -0.1504    2.3630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    0.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -0.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.9370    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1120    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.5380    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9  3  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <OFR_ID>
127

> <CMS-ID>
CMS-4726

> <DTXSID>
DTXSID7026102

> <CASRN>
117-08-8

> <CAS CLEANED>
117-08-8

> <PREFERRED_NAME>
TETRACHLOROPHTHALIC ANHYDRIDE

> <Original_SMILES>
O=C1OC(=O)C2=C1C(Cl)=C(Cl)C(Cl)=C2Cl

> <Canonical_QSARr>
O=C1OC(=O)C2=C1C(Cl)=C(Cl)C(Cl)=C2Cl

> <InChI_Code_QSARr>
InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11

> <InChI Key_QSARr>
AUHHYELHRWCWEZ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
128
  Mrv171c012031811152D          

 12 12  0  0  0  0            999 V2000
    1.7137   -1.3240    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    0.3260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2847    0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    2.3885    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    1.5635    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442    0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <OFR_ID>
128

> <CMS-ID>
CMS-4083

> <DTXSID>
DTXSID8024947

> <CASRN>
3322-93-8

> <CAS CLEANED>
3322-93-8

> <PREFERRED_NAME>
1,2-DIBROMO-4-(1,2-DIBROMOETHYL)CYCLOHEXANE

> <Original_SMILES>
BrCC(Br)C1CC(Br)C(Br)CC1

> <Canonical_QSARr>
BrCC(Br)C1CC(Br)C(Br)CC1

> <InChI_Code_QSARr>
InChI=1S/C8H12Br4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5-8H,1-4H2

> <InChI Key_QSARr>
PQRRSJBLKOPVJV-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
129
  Mrv171c012031811152D          

 12 12  0  0  0  0            999 V2000
    1.3456    1.3456    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.9029    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -1.3456    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9029    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7622   -0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <OFR_ID>
129

> <CMS-ID>
CMS-200542

> <DTXSID>
DTXSID0052750

> <CASRN>
3194-57-8

> <CAS CLEANED>
3194-57-8

> <PREFERRED_NAME>
1,2,5,6-TETRABROMOCYCLOOCTANE

> <Original_SMILES>
BrC1CCC(Br)C(Br)CCC1Br

> <Canonical_QSARr>
BrC1CCC(Br)C(Br)CCC1Br

> <InChI_Code_QSARr>
InChI=1S/C8H12Br4/c9-5-1-2-6(10)8(12)4-3-7(5)11/h5-8H,1-4H2

> <InChI Key_QSARr>
RZLXIANUDLLFHN-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
130
  Mrv171c012031811152D          

 14 14  0  0  0  0            999 V2000
    2.0924    0.5008    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    1.7383    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    0.9133    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -1.5617    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -1.5617    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -0.7367    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <OFR_ID>
130

> <CMS-ID>
CMS-220017

> <DTXSID>
DTXSID90192685

> <CASRN>
39568-99-5

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C(CBr)=C(Br)C(Br)=C(CBr)C=1Br

> <Canonical_QSARr>
BrC1C(CBr)=C(Br)C(Br)=C(CBr)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C8H4Br6/c9-1-3-5(11)7(13)4(2-10)8(14)6(3)12/h1-2H2

> <InChI Key_QSARr>
OXPRYRDKGWKGSY-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
131
  Mrv171c012031811152D          

 11 11  0  0  0  0            999 V2000
    0.7237    2.8820    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    1.6445    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    2.0570    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
> <OFR_ID>
131

> <CMS-ID>
CMS-220003

> <DTXSID>
DTXSID20439075

> <CASRN>
875-73-0

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC(Br)=C(Br)C1C=CC=CC=1

> <Canonical_QSARr>
BrC(Br)=C(Br)C1C=CC=CC=1

> <InChI_Code_QSARr>
InChI=1S/C8H5Br3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H

> <InChI Key_QSARr>
JVPKLOPETWVKQD-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
132
  Mrv171c012031811152D          

 13 13  0  0  0  0            999 V2000
    2.0207    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227    0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227    1.7988    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    0.9738    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -0.6762    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.5012    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -0.6762    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <OFR_ID>
132

> <CMS-ID>
CMS-1778

> <DTXSID>
DTXSID7021782

> <CASRN>
85-22-3

> <CAS CLEANED>
85-22-3

> <PREFERRED_NAME>
2,3,4,5,6-PENTABROMOETHYLBENZENE

> <Original_SMILES>
CCC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
CCC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3

> <InChI Key_QSARr>
FIAXCDIQXHJNIX-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
133
  Mrv171c012031811152D          

 10 10  0  0  0  0            999 V2000
    0.6979    2.8932    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    1.6557    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
> <OFR_ID>
133

> <CMS-ID>
CMS-199913

> <DTXSID>
DTXSID8073471

> <CASRN>
31780-26-4

> <CAS CLEANED>
31780-26-4

> <PREFERRED_NAME>
Benzene, dibromoethenyl-

> <Original_SMILES>
BrC(Br)=CC1C=CC=CC=1

> <Canonical_QSARr>
BrC(Br)=CC1C=CC=CC=1

> <InChI_Code_QSARr>
InChI=1S/C8H6Br2/c9-8(10)6-7-4-2-1-3-5-7/h1-6H

> <InChI Key_QSARr>
CYLVUSZHVURAOY-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
134
  Mrv171c012031811152D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6499    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8249    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6501    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8251    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <OFR_ID>
134

> <CMS-ID>
CMS-199915

> <DTXSID>
DTXSID8052697

> <CASRN>
23488-38-2

> <CAS CLEANED>
23488-38-2

> <PREFERRED_NAME>
Benzene, 1,2,4,5-tetrabromo-3,6-dimethyl-

> <Original_SMILES>
CC1C(Br)=C(Br)C(C)=C(Br)C=1Br

> <Canonical_QSARr>
CC1C(Br)=C(Br)C(C)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C8H6Br4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3

> <InChI Key_QSARr>
RXKOKVQKECXYOT-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
135
  Mrv171c012031811152D          

 10 10  0  0  0  0            999 V2000
    0.4979    1.0736    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.8986    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
> <OFR_ID>
135

> <CMS-ID>
CMS-29415

> <DTXSID>
DTXSID7052735

> <CASRN>
93-52-7

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrCC(Br)C1C=CC=CC=1

> <Canonical_QSARr>
BrCC(Br)C1C=CC=CC=1

> <InChI_Code_QSARr>
InChI=1S/C8H8Br2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2

> <InChI Key_QSARr>
SHKKTLSDGJRCTR-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
136
  Mrv171c012031811152D          

 20 19  0  0  0  0            999 V2000
   -5.0392    4.7808    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    4.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    3.3518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    4.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    3.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    3.3518    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    2.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    3.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    3.3518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    1.9229    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    4.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    3.3518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    4.1768    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <OFR_ID>
136

> <CMS-ID>
CMS-1433

> <DTXSID>
DTXSID5021413

> <CASRN>
126-72-7

> <CAS CLEANED>
126-72-7

> <PREFERRED_NAME>
TRIS(2,3-DIBROMOPROPYL) PHOSPHATE

> <Original_SMILES>
O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr

> <Canonical_QSARr>
O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr

> <InChI_Code_QSARr>
InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2

> <InChI Key_QSARr>
PQYJRMFWJJONBO-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
137
  Mrv171c012031811152D          

 19 18  0  0  0  0            999 V2000
    0.8283    2.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    3.0699    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    3.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    3.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    3.5845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    4.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    4.9822    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    2.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    1.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    1.2306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    0.7160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    3.0699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    0.7160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <OFR_ID>
137

> <CMS-ID>
CMS-220035

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
ClCC(CCl)OP(OC(CCl)CCl)OC(CCl)CCl

> <Canonical_QSARr>
ClCC(CCl)OP(OC(CCl)CCl)OC(CCl)CCl

> <InChI_Code_QSARr>
InChI=1S/C9H15Cl6O3P/c10-1-7(2-11)16-19(17-8(3-12)4-13)18-9(5-14)6-15/h7-9H,1-6H2

> <InChI Key_QSARr>
ZAEFNQVGOJSYDQ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
138
  Mrv171c012031811152D          

 20 19  0  0  0  0            999 V2000
   -5.0392    4.7808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    4.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    3.3518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    4.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    3.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    3.3518    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    2.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    3.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    3.3518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    1.9229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    4.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    3.3518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    4.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <OFR_ID>
138

> <CMS-ID>
CMS-3508

> <DTXSID>
DTXSID7023805

> <CASRN>
78-43-3

> <CAS CLEANED>
78-43-3

> <PREFERRED_NAME>
TRIS(2,3-DICHLOROPROPYL)PHOSPHATE

> <Original_SMILES>
O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl

> <Canonical_QSARr>
O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl

> <InChI_Code_QSARr>
InChI=1S/C9H15Cl6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2

> <InChI Key_QSARr>
JZZBTMVTLBHJHL-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
139
  Mrv171c012031811152D          

 20 19  0  0  0  0            999 V2000
    1.7054    1.9117    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    3.1492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    1.9117    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    2.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    3.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    4.3867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    4.3867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    1.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    2.6262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275    0.4828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <OFR_ID>
139

> <CMS-ID>
CMS-4806

> <DTXSID>
DTXSID9026261

> <CASRN>
13674-87-8

> <CAS CLEANED>
13674-87-8

> <PREFERRED_NAME>
TRIS(1,3-DICHLORO-2-PROPYL) PHOSPHATE

> <Original_SMILES>
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl

> <Canonical_QSARr>
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl

> <InChI_Code_QSARr>
InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2

> <InChI Key_QSARr>
ASLWPAWFJZFCKF-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
140
  Mrv171c012031811152D          

 17 16  0  0  0  0            999 V2000
    1.8701   -2.5930    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -1.3555    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -3.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -3.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -3.8305    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -3.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -3.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -2.5930    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <OFR_ID>
140

> <CMS-ID>
CMS-5531

> <DTXSID>
DTXSID3027615

> <CASRN>
6145-73-9

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl

> <Canonical_QSARr>
CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl

> <InChI_Code_QSARr>
InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3

> <InChI Key_QSARr>
GTRSAMFYSUBAGN-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
141
  Mrv171c012031811152D          

 17 16  0  0  0  0            999 V2000
    1.4384    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    2.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    2.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    2.7354    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    3.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    4.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    4.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    5.2104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    2.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    1.3065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <OFR_ID>
141

> <CMS-ID>
CMS-4805

> <DTXSID>
DTXSID5026259

> <CASRN>
13674-84-5

> <CAS CLEANED>
13674-84-5

> <PREFERRED_NAME>
TRIS(2-CHLOROISOPROPYL)PHOSPHATE

> <Original_SMILES>
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl

> <Canonical_QSARr>
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl

> <InChI_Code_QSARr>
InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3

> <InChI Key_QSARr>
KVMPUXDNESXNOH-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
142
  Mrv171c012031811152D          

 18 20  0  0  0  0            999 V2000
    2.0532   -1.6466    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -2.2291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -1.2090    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.3206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    1.1947    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -0.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.1396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  0  0  0  0
 10 16  1  0  0  0  0
 16  3  1  0  0  0  0
 17  8  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <OFR_ID>
142

> <CMS-ID>
CMS-5080

> <DTXSID>
DTXSID2026941

> <CASRN>
115-27-5

> <CAS CLEANED>
115-27-5

> <PREFERRED_NAME>
HEXACHLORO ENDOMETHYLENE TETRAHYDROPHTHALIC ANHYDRIDE

> <Original_SMILES>
O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <Canonical_QSARr>
O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <InChI_Code_QSARr>
InChI=1S/C9H2Cl6O3/c10-3-4(11)8(13)2-1(5(16)18-6(2)17)7(3,12)9(8,14)15/h1-2H

> <InChI Key_QSARr>
FLBJFXNAEMSXGL-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
143
  Mrv171c012031811152D          

 19 20  0  0  0  0            999 V2000
   -1.7647    0.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    1.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    1.7126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    0.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557   -0.2556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.5872    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -0.7768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    0.8732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -0.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  0  0  0  0
  4 16  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
M  END
> <OFR_ID>
143

> <CMS-ID>
CMS-273

> <DTXSID>
DTXSID2020268

> <CASRN>
115-28-6

> <CAS CLEANED>
115-28-6

> <PREFERRED_NAME>
CHLORENDIC ACID

> <Original_SMILES>
OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl

> <Canonical_QSARr>
OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl

> <InChI_Code_QSARr>
InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)

> <InChI Key_QSARr>
DJKGDNKYTKCJKD-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
144
  Mrv171c012031811152D          

 15 15  0  0  0  0            999 V2000
    1.6107    0.6743    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    1.4993    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    0.6743    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   -0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -0.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -3.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -1.8007    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.9757    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12  7  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <OFR_ID>
144

> <CMS-ID>
CMS-51566

> <DTXSID>
DTXSID5063071

> <CASRN>
3555-11-1

> <CAS CLEANED>
3555-11-1

> <PREFERRED_NAME>
1-PENTABROMOPHENOXY-2-PROPENE

> <Original_SMILES>
C=CCOC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <Canonical_QSARr>
C=CCOC1C(Br)=C(Br)C(Br)=C(Br)C=1Br

> <InChI_Code_QSARr>
InChI=1S/C9H5Br5O/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1,3H2

> <InChI Key_QSARr>
VCNJVIWFSMCZPE-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
145
  Mrv171c012031811152D          

 13 13  0  0  0  0            999 V2000
    1.9684   -1.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    0.6750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -1.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  6  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
  2 13  2  0  0  0  0
M  END
> <OFR_ID>
145

> <CMS-ID>
CMS-10947

> <DTXSID>
DTXSID3044918

> <CASRN>
3278-89-5

> <CAS CLEANED>
3278-89-5

> <PREFERRED_NAME>
1,3,5-TRIBROMO-2-(PROP-2-EN-1-YLOXY)BENZENE

> <Original_SMILES>
C=CCOC1C(Br)=CC(Br)=CC=1Br

> <Canonical_QSARr>
C=CCOC1C(Br)=CC(Br)=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C9H7Br3O/c1-2-3-13-9-7(11)4-6(10)5-8(9)12/h2,4-5H,1,3H2

> <InChI Key_QSARr>
RZLLIOPGUFOWOD-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
146
  Mrv171c012031811152D          

 13 13  0  0  0  0            999 V2000
    1.9273    0.4608    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    1.2858    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    0.4608    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12  7  2  0  0  0  0
 13 12  1  0  0  0  0
  2 13  2  0  0  0  0
M  END
> <OFR_ID>
146

> <CMS-ID>
CMS-220012

> <DTXSID>
-

> <CASRN>
-

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
C=CCOC1=CC=C(Br)C(Br)=C1Br

> <Canonical_QSARr>
C=CCOC1=CC=C(Br)C(Br)=C1Br

> <InChI_Code_QSARr>
InChI=1S/C9H7Br3O/c1-2-5-13-7-4-3-6(10)8(11)9(7)12/h2-4H,1,5H2

> <InChI Key_QSARr>
FJNNYLPBIOZVIQ-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
147
  Mrv171c012031811152D          

 15 15  0  0  0  0            999 V2000
   -2.8267    0.6274    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -0.1976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    0.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -0.1976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891    2.2774    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    2.2774    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <OFR_ID>
147

> <CMS-ID>
CMS-202434

> <DTXSID>
DTXSID5052705

> <CASRN>
35109-60-5

> <CAS CLEANED>
35109-60-5

> <PREFERRED_NAME>
TRIBROMOPHENOL 2,3-DIBROMOPROPYL ETHER

> <Original_SMILES>
BrCC(Br)COC1C(Br)=CC(Br)=CC=1Br

> <Canonical_QSARr>
BrCC(Br)COC1C(Br)=CC(Br)=CC=1Br

> <InChI_Code_QSARr>
InChI=1S/C9H7Br5O/c10-3-6(12)4-15-9-7(13)1-5(11)2-8(9)14/h1-2,6H,3-4H2

> <InChI Key_QSARr>
QXWYPAKUEHGJSG-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
148
  Mrv171c012031811152D          

 13 14  0  0  0  0            999 V2000
    0.9371    5.0210    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    2.5460    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   -0.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  6  2  0  0  0  0
 13 12  1  0  0  0  0
  2 13  2  0  0  0  0
M  END
> <OFR_ID>
148

> <CMS-ID>
CMS-220010

> <DTXSID>
DTXSID40864926

> <CASRN>
20217-01-0

> <CAS CLEANED>


> <PREFERRED_NAME>


> <Original_SMILES>
BrC1C=C(Br)C(=CC=1)OCC1CO1

> <Canonical_QSARr>
BrC1C=C(Br)C(=CC=1)OCC1CO1

> <InChI_Code_QSARr>
InChI=1S/C9H8Br2O2/c10-6-1-2-9(8(11)3-6)13-5-7-4-12-7/h1-3,7H,4-5H2

> <InChI Key_QSARr>
NFWLWLQSZIJYFR-UHFFFAOYSA-N

> <Salt_Solvent>
?

> <Salt_Solvent_ID>


$$$$
