
  Mrv2108 12162112572D          

  0  0  0  0  0  0            999 V2000
M  END
>  <Entry_Number>
WA ML7 b.1.a

>  <Entry_Type>
Family

>  <Category>
Nerve agents

>  <Name>
O-Alkyl (<=C10, incl. cycloalkyl) alkyl (Me, Et, n-Pr or i-Pr)-phosphonofluoridates

>  <CAS>
CR0001

>  <Overlap>
CWC 1A1

>  <CID>
---

>  <SMILES>
---

>  <InChI>
---

>  <InChI_Key>
---

$$$$

  Mrv2108 12162112572D          

  8  7  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  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
  5  8  2  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.1.a Example 1

>  <Entry_Type>
Family_Example

>  <Category>
Nerve agents

>  <Name>
Sarin: O-Isopropyl methylphosphonofluoridate

>  <CAS>
107-44-8

>  <Overlap>
CWC 1A1 Example 1; STCE 28

>  <CID>
7871

>  <SMILES>
CC(C)O[P](C)(F)=O

>  <InChI>
InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3

>  <InChI_Key>
InChIKey=DYAHQFWOVKZOOW-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 11 10  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   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
    0.8250    0.8250    0.0000 C   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
    0.0000    0.0000    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
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  2  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
M  END
>  <Entry_Number>
WA ML7 b.1.a Example 2

>  <Entry_Type>
Family_Example

>  <Category>
Nerve agents

>  <Name>
Soman: O-Pinacolyl methylphosphonofluoridate

>  <CAS>
96-64-0

>  <Overlap>
CWC 1A1 Example 2; STCE 18

>  <CID>
7305

>  <SMILES>
CC(O[P](C)(F)=O)C(C)(C)C

>  <InChI>
InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3

>  <InChI_Key>
InChIKey=GRXKLBBBQUKJJZ-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

  0  0  0  0  0  0            999 V2000
M  END
>  <Entry_Number>
WA ML7 b.1.b

>  <Entry_Type>
Family

>  <Category>
Nerve agents

>  <Name>
O-Alkyl (<=C10, incl. cycloalkyl) N,N-dialkyl (Me, Et, n-Pr or i-Pr) phosphoramidocyanidates

>  <CAS>
CR0002

>  <Overlap>
CWC 1A2

>  <CID>
---

>  <SMILES>
---

>  <InChI>
---

>  <InChI_Key>
---

$$$$

  Mrv2108 12162112572D          

 10  9  0  0  0  0            999 V2000
   -0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   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
    0.0000    0.0000    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  3  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.1.b Example 1

>  <Entry_Type>
Family_Example

>  <Category>
Nerve agents

>  <Name>
Tabun:O-Ethyl N,N-dimethyl phosphoramidocyanidate

>  <CAS>
77-81-6

>  <Overlap>
CWC 1A2 Example 1; STCE 15

>  <CID>
6500

>  <SMILES>
CCO[P](=O)(C#N)N(C)C

>  <InChI>
InChI=1S/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3

>  <InChI_Key>
InChIKey=PJVJTCIRVMBVIA-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

  0  0  0  0  0  0            999 V2000
M  END
>  <Entry_Number>
WA ML7 b.1.c

>  <Entry_Type>
Family

>  <Category>
Nerve agents

>  <Name>
O-Alkyl (H or <=C10, incl. cycloalkyl) S-2-dialkyl (Me, Et, n-Pr or i-Pr)-aminoethyl alkyl (Me, Et, n-Pr or i-Pr) phosphonothiolates and corresponding alkylated or protonated salts

>  <CAS>
CR0003

>  <Overlap>
CWC  1A3

>  <CID>
---

>  <SMILES>
---

>  <InChI>
---

>  <InChI_Key>
---

$$$$

  Mrv2108 12162112572D          

 16 15  0  0  0  0            999 V2000
   -3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 S   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
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   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
    0.0000    0.0000    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
  4  6  2  0  0  0  0
  4  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
 11 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
M  END
>  <Entry_Number>
WA ML7 b.1.c Example 1

>  <Entry_Type>
Family_Example

>  <Category>
Nerve agents

>  <Name>
VX: O-Ethyl S-2-diisopropylaminoethyl methyl phosphonothiolate

>  <CAS>
50782-69-9

>  <Overlap>
CWC 1A3 Example 1; STCE 242

>  <CID>
39793

>  <SMILES>
CCO[P](C)(=O)SCCN(C(C)C)C(C)C

>  <InChI>
InChI=1S/C11H26NO2PS/c1-7-14-15(6,13)16-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3

>  <InChI_Key>
InChIKey=JJIUCEJQJXNMHV-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.2.a.1

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Sulfur mustards)

>  <Name>
2-Chloroethylchloromethylsulfide

>  <CAS>
2625-76-5

>  <Overlap>
CWC 1A4-1; STCE 111

>  <CID>
14557887

>  <SMILES>
C(CCl)SCCl

>  <InChI>
InChI=1S/C3H6Cl2S/c4-1-2-6-3-5/h1-3H2

>  <InChI_Key>
InChIKey=HHQVSDLFPSFPST-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
M  END
>  <Entry_Number>
WA ML7 b.2.a.2

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Sulfur mustards)

>  <Name>
Mustard gas: Bis(2-chloroethyl)sulfide

>  <CAS>
505-60-2

>  <Overlap>
CWC 1A4-2; STCE 51

>  <CID>
10461

>  <SMILES>
ClCCSCCCl

>  <InChI>
InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2

>  <InChI_Key>
InChIKey=QKSKPIVNLNLAAV-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
M  END
>  <Entry_Number>
WA ML7 b.2.a.3

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Sulfur mustards)

>  <Name>
Bis(2-chloroethylthio)methane

>  <CAS>
63869-13-6

>  <Overlap>
CWC 1A4-3; STCE 249

>  <CID>
522107

>  <SMILES>
ClCCSCSCCCl

>  <InChI>
InChI=1S/C5H10Cl2S2/c6-1-3-8-5-9-4-2-7/h1-5H2

>  <InChI_Key>
InChIKey=RKTJTTAEKCRXNL-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
  9 10  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.2.a.4

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Sulfur mustards)

>  <Name>
Sesquimustard: 1,2-Bis(2-chloroethylthio)ethane

>  <CAS>
3563-36-8

>  <Overlap>
CWC 1A4-4; STCE 120

>  <CID>
19092

>  <SMILES>
ClCCSCCSCCCl

>  <InChI>
InChI=1S/C6H12Cl2S2/c7-1-3-9-5-6-10-4-2-8/h1-6H2

>  <InChI_Key>
InChIKey=AMGNHZVUZWILSB-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 11 10  0  0  0  0            999 V2000
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    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
  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
 10 11  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.2.a.5

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Sulfur mustards)

>  <Name>
1,3-Bis(2-chloroethylthio)-n-propane

>  <CAS>
63905-10-2

>  <Overlap>
CWC 1A4-5; STCE 250

>  <CID>
522108

>  <SMILES>
C(CSCCCl)CSCCCl

>  <InChI>
InChI=1S/C7H14Cl2S2/c8-2-6-10-4-1-5-11-7-3-9/h1-7H2

>  <InChI_Key>
InChIKey=YHRGRBPJIRKFND-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 12 11  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.2.a.6

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Sulfur mustards)

>  <Name>
1,4-Bis(2-chloroethylthio)-n-butane

>  <CAS>
142868-93-7

>  <Overlap>
CWC 1A4-6; STCE 293

>  <CID>
518918

>  <SMILES>
ClCCSCCCCSCCCl

>  <InChI>
InChI=1S/C8H16Cl2S2/c9-3-7-11-5-1-2-6-12-8-4-10/h1-8H2

>  <InChI_Key>
InChIKey=AYSIRJGVBLMLAS-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 13 12  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    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
  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
M  END
>  <Entry_Number>
WA ML7 b.2.a.7

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Sulfur mustards)

>  <Name>
1,5-Bis(2-chloroethylthio)-n-pentane

>  <CAS>
142868-94-8

>  <Overlap>
CWC 1A4-7; STCE 294

>  <CID>
22608774

>  <SMILES>
ClCCSCCCCCSCCCl

>  <InChI>
InChI=1S/C9H18Cl2S2/c10-4-8-12-6-2-1-3-7-13-9-5-11/h1-9H2

>  <InChI_Key>
InChIKey=CUJOZMZOOCTTAZ-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 11 10  0  0  0  0            999 V2000
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    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
  1  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
M  END
>  <Entry_Number>
WA ML7 b.2.a.8

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Sulfur mustards)

>  <Name>
Bis(2-chloroethylthiomethyl)ether

>  <CAS>
63918-90-1

>  <Overlap>
CWC 1A4-8; STCE 252

>  <CID>
22608780

>  <SMILES>
C(CCl)SCOCSCCCl

>  <InChI>
InChI=1S/C6H12Cl2OS2/c7-1-3-10-5-9-6-11-4-2-8/h1-6H2

>  <InChI_Key>
InChIKey=IJGBNRTYNRKNHS-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 13 12  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    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
  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
M  END
>  <Entry_Number>
WA ML7 b.2.a.9

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Sulfur mustards)

>  <Name>
O-Mustard: Bis(2-chloroethylthioethyl)ether

>  <CAS>
63918-89-8

>  <Overlap>
CWC 1A4-9; STCE 251

>  <CID>
45452

>  <SMILES>
ClCCSCCOCCSCCCl

>  <InChI>
InChI=1S/C8H16Cl2OS2/c9-1-5-12-7-3-11-4-8-13-6-2-10/h1-8H2

>  <InChI_Key>
InChIKey=FWVCSXWHVOOTFJ-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

  6  5  0  0  0  0            999 V2000
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
  3  5  1  0  0  0  0
  1  6  1  4  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.2.b.1

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Lewisites)

>  <Name>
Lewisite 1: 2-Chlorovinyldichloroarsine

>  <CAS>
541-25-3

>  <Overlap>
CWC 1A5-1; STCE 59

>  <CID>
5372798

>  <SMILES>
C(=C[As](Cl)Cl)Cl

>  <InChI>
InChI=1S/C2H2AsCl3/c4-2-1-3(5)6/h1-2H/b2-1+

>  <InChI_Key>
InChIKey=GIKLTQKNOXNBNY-OWOJBTEDSA-N

$$$$

  Mrv2108 12162112572D          

  8  7  0  0  0  0            999 V2000
    3.3000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Cl  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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.2.b.2

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Lewisites)

>  <Name>
Lewisite 2: Bis(2-chlorovinyl)chloroarsine

>  <CAS>
40334-69-8

>  <Overlap>
CWC 1A5-2; STCE 235

>  <CID>
5368106

>  <SMILES>
ClC=C[As](Cl)C=CCl

>  <InChI>
InChI=1S/C4H4AsCl3/c6-3-1-5(8)2-4-7/h1-4H/b3-1+,4-2+

>  <InChI_Key>
InChIKey=YRFJGLQNTWLXKO-ZPUQHVIOSA-N

$$$$

  Mrv2108 12162112572D          

 10  9  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 As  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 Cl  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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
  6  7  1  4  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.2.b.3

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Lewisites)

>  <Name>
Lewisite 3: Tris(2-chlorovinyl)arsine

>  <CAS>
40334-70-1

>  <Overlap>
CWC 1A5-3; STCE 236

>  <CID>
5352143

>  <SMILES>
ClC=C[As](C=CCl)C=CCl

>  <InChI>
InChI=1S/C6H6AsCl3/c8-4-1-7(2-5-9)3-6-10/h1-6H/b4-1+,5-2+,6-3+

>  <InChI_Key>
InChIKey=AOAVIJUEFJPSAI-GZDDRBCLSA-N

$$$$

  Mrv2108 12162112572D          

  9  8  0  0  0  0            999 V2000
    4.6184    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.2.c.1

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Nitrogen mustards)

>  <Name>
HN1: Bis(2-chloroethyl)ethylamine

>  <CAS>
538-07-8

>  <Overlap>
CWC 1A6-1; STCE 57

>  <CID>
10848

>  <SMILES>
CCN(CCCl)CCCl

>  <InChI>
InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3

>  <InChI_Key>
InChIKey=UQZPGHOJMQTOHB-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

  8  7  0  0  0  0            999 V2000
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.2.c.2

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Nitrogen mustards)

>  <Name>
HN2: Bis(2-chloroethyl)methylamine

>  <CAS>
51-75-2

>  <Overlap>
CWC 1A6-2; STCE 1

>  <CID>
4033

>  <SMILES>
CN(CCCl)CCCl

>  <InChI>
InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3

>  <InChI_Key>
InChIKey=HAWPXGHAZFHHAD-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 10  9  0  0  0  0            999 V2000
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.7289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2539    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
   -0.7145   -1.0164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    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
  1  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.2.c.3

>  <Entry_Type>
Individual

>  <Category>
Vesicants (Nitrogen mustards)

>  <Name>
HN3: Tris(2-chloroethyl)amine

>  <CAS>
555-77-1

>  <Overlap>
CWC 1A6-3; STCE 60

>  <CID>
5561

>  <SMILES>
C(CCl)N(CCCl)CCCl

>  <InChI>
InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2

>  <InChI_Key>
InChIKey=FDAYLTPAFBGXAB-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 25 28  0  0  0  0            999 V2000
   -1.0164   -2.3645    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.2211    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
  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
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 14 19  4  0  0  0  0
  2 20  1  0  0  0  0
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 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 24 25  4  0  0  0  0
 20 25  4  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.3.a

>  <Entry_Type>
Individual

>  <Category>
Central incapacitants

>  <Name>
BZ: 3-Quinuclidinyl benzilate (*)

>  <CAS>
6581-06-2

>  <Overlap>
CWC 2A3; STCE 138

>  <CID>
23056

>  <SMILES>
OC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4

>  <InChI>
InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2

>  <InChI_Key>
InChIKey=HGMITUYOCPPQLE-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

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    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    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  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.4.a

>  <Entry_Type>
Individual

>  <Category>
Defoliants

>  <Name>
Butyl 2-chloro-4-fluorophenoxyacetate (LNF)

>  <CAS>
1692-85-9

>  <Overlap>
---

>  <CID>
54941708

>  <SMILES>
CCCCOC(=O)COC1=C(Cl)C=C(F)C=C1

>  <InChI>
InChI=1S/C12H14ClFO3/c1-2-3-6-16-12(15)8-17-11-5-4-9(14)7-10(11)13/h4-5,7H,2-3,6,8H2,1H3

>  <InChI_Key>
InChIKey=IDEJTUXAJQPPPL-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 27 27  0  0  0  0            999 V2000
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   -0.3847    1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3298    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3298   -2.6019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0992   -0.1269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6444   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    0.0000    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
  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.4.b Free Acid Form

>  <Entry_Type>
Mixture

>  <Category>
Defoliants

>  <Name>
2,4,5-trichlorophenoxyacetic acid mixed with 2,4-dichlorophenoxyacetic acid (Agent Orange) - Note: this is the entry name given in ML7

>  <CAS>
8015-35-8 - Note: this CAS Registry Number is not given in ML7 but can be inferred from the name given in ML7

>  <Overlap>
---

>  <CID>
24683

>  <SMILES>
O=C(O)COC1=CC=C(Cl)C=C1Cl.O=C(O)COC1=CC(Cl)=C(Cl)C=C1Cl

>  <InChI>
nChI=1S/C8H5Cl3O3.C8H6Cl2O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-2H,3H2,(H,12,13);1-3H,4H2,(H,11,12)

>  <InChI_Key>
InChIKey=WWPVVPNDJBRXMS-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 35 35  0  0  0  0            999 V2000
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   -0.8406    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5884    0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2337    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9481    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6626    0.5042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9481   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6626   -1.1458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2337   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8047   -1.1458    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
  6  7  1  0  0  0  0
  2  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  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
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.4.b Butyl Ester Form

>  <Entry_Type>
Mixture

>  <Category>
Defoliants

>  <Name>
2,4,5-trichlorophenoxyacetic acid butyl ester mixed with 2,4-dichlorophenoxyacetic acid butyl ester (Agent Orange) - Note: this name is not given in ML7 but can inferred from the CAS Registry Number given in ML7 (39277-47-9)

>  <CAS>
39277-47-9  - Note: this is the entry CAS Registry Number given in ML7

>  <Overlap>
STCE 234

>  <CID>
38264

>  <SMILES>
O=C(OCCCC)COC1=CC=C(Cl)C=C1Cl.O=C(OCCCC)COC1=CC(Cl)=C(Cl)C=C1Cl

>  <InChI>
InChI=1S/C12H13Cl3O3.C12H14Cl2O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15;1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h5-6H,2-4,7H2,1H3;4-5,7H,2-3,6,8H2,1H3

>  <InChI_Key>
InChIKey=OLAOGBRYSBMLAO-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 14 14  0  0  0  0            999 V2000
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    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 Cl  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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  4  0  0  0  0
  6 13  4  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.4.b Component 1

>  <Entry_Type>
Individual

>  <Category>
Defoliants

>  <Name>
2,4,5-trichlorophenoxyacetic acid

>  <CAS>
93-76-5

>  <Overlap>
---

>  <CID>
1480

>  <SMILES>
OC(=O)COc1cc(Cl)c(Cl)cc1Cl

>  <InChI>
InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

>  <InChI_Key>
InChIKey=SMYMJHWAQXWPDB-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  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
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
  6 12  4  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 b.4.b Component 2

>  <Entry_Type>
Individual

>  <Category>
Defoliants

>  <Name>
2,4-dichlorophenoxyacetic acid

>  <CAS>
94-75-7

>  <Overlap>
---

>  <CID>
1486

>  <SMILES>
OC(=O)COc1ccc(Cl)cc1Cl

>  <InChI>
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

>  <InChI_Key>
InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

  0  0  0  0  0  0            999 V2000
M  END
>  <Entry_Number>
WA ML7 c.1

>  <Entry_Type>
Family

>  <Category>
Precursors

>  <Name>
Alkyl (Me, Et, n-Pr or i-Pr) phosphonyldifluorides

>  <CAS>
CR0004

>  <Overlap>
CWC 1B9; AG 4, 23; STCE 74

>  <CID>
---

>  <SMILES>
---

>  <InChI>
---

>  <InChI_Key>
---

$$$$

  Mrv2108 12162112572D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 c.1 Example 1

>  <Entry_Type>
Family_Example

>  <Category>
Precursors

>  <Name>
DF: Methylphosphonyldifluoride

>  <CAS>
676-99-3

>  <Overlap>
CWC 1B9 Example 1; AG 4; STCE 69

>  <CID>
69610

>  <SMILES>
C[P](F)(F)=O

>  <InChI>
InChI=1S/CH3F2OP/c1-5(2,3)4/h1H3

>  <InChI_Key>
InChIKey=PQIOSYKVBBWRRI-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

  0  0  0  0  0  0            999 V2000
M  END
>  <Entry_Number>
WA ML7 c.2

>  <Entry_Type>
Family

>  <Category>
Precursors

>  <Name>
O-Alkyl (H or <=C10, incl. cycloalkyl) O-2-dalkyl (Me, Et, n-Pr or i-Pr)-aminoethyl alkyl (Me, Et, n-Pr or i-Pr) phosphonites and corresponding alkylated or protonated salts

>  <CAS>
CR0005

>  <Overlap>
CWC 1B10; AG 29

>  <CID>
---

>  <SMILES>
---

>  <InChI>
---

>  <InChI_Key>
---

$$$$

  Mrv2108 12162112572D          

 15 14  0  0  0  0            999 V2000
   -0.1127   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -5.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    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
  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 c.2 Example 1

>  <Entry_Type>
Family_Example

>  <Category>
Precursors

>  <Name>
QL: O-Ethyl O-2-diisopropylaminoethyl methylphosphonite

>  <CAS>
57856-11-8

>  <Overlap>
CWC 1B10 Example 1; AG 29; STCE 246

>  <CID>
170325

>  <SMILES>
CCOP(C)OCCN(C(C)C)C(C)C

>  <InChI>
InChI=1S/C11H26NO2P/c1-7-13-15(6)14-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3

>  <InChI_Key>
InChIKey=OIQVKKOBTVZIFE-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

  8  7  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  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
  5  8  2  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 c.3

>  <Entry_Type>
Individual

>  <Category>
Precursors

>  <Name>
Chlorosarin: O-Isopropyl methylphosphonochloridate

>  <CAS>
1445-76-7

>  <Overlap>
CWC 1B11; STCE 103

>  <CID>
102124

>  <SMILES>
CC(C)O[P](C)(Cl)=O

>  <InChI>
InChI=1S/C4H10ClO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3

>  <InChI_Key>
InChIKey=RHAHLPAWJVKXAZ-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 11 10  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   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
    0.8250    0.8250    0.0000 C   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
    0.0000    0.0000    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
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  2  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
M  END
>  <Entry_Number>
WA ML7 c.4

>  <Entry_Type>
Individual

>  <Category>
Precursors

>  <Name>
Chlorosoman: O-Pinacolyl methylphosphonochloridate

>  <CAS>
7040-57-5

>  <Overlap>
CWC 1B12; STCE 140

>  <CID>
145983

>  <SMILES>
CC(O[P](C)(Cl)=O)C(C)(C)C

>  <InChI>
InChI=1S/C7H16ClO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3

>  <InChI_Key>
InChIKey=XVNBZVNXJMOQEX-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 10 10  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 N   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
    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
    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
    0.0000    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  3  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 d.1

>  <Entry_Type>
Individual

>  <Category>
Riot control agents

>  <Name>
α-Bromobenzeneacetonitrile, (Bromobenzyl cyanide) (CA)

>  <CAS>
5798-79-8

>  <Overlap>
STCE 131

>  <CID>
22044

>  <SMILES>
BrC(C#N)c1ccccc1

>  <InChI>
InChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H

>  <InChI_Key>
InChIKey=XUHFBOUSHUEAQZ-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Cl  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
    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
    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
    0.0000    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 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
  9 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 d.2

>  <Entry_Type>
Individual

>  <Category>
Riot control agents

>  <Name>
[(2-chlorophenyl) methylene] propanedinitrile, (o-Chlorobenzylidenemalononitrile) (CS)

>  <CAS>
2698-41-1

>  <Overlap>
STCE 113

>  <CID>
17604

>  <SMILES>
Clc1ccccc1C=C(C#N)C#N

>  <InChI>
InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H

>  <InChI_Key>
InChIKey=JJNZXLAFIPKXIG-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
    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
    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
    0.0000    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 d.3

>  <Entry_Type>
Individual

>  <Category>
Riot control agents

>  <Name>
2-Chloro-1-phenylethanone, Phenylacyl chloride (ω-chloroacetophenone) (CN)

>  <CAS>
532-27-4

>  <Overlap>
STCE 56

>  <CID>
10757

>  <SMILES>
ClCC(=O)c1ccccc1

>  <InChI>
InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

>  <InChI_Key>
InChIKey=IMACFCSSMIZSPP-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 15 17  0  0  0  0            999 V2000
    3.8037    0.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
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 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  1 15  1  0  0  0  0
 10 15  4  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 d.4

>  <Entry_Type>
Individual

>  <Category>
Riot control agents

>  <Name>
Dibenz-(b,f)-1,4-oxazephine, (CR)

>  <CAS>
257-07-8

>  <Overlap>
STCE 43

>  <CID>
9213

>  <SMILES>
O1c2ccccc2C=Nc3ccccc13

>  <InChI>
InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H

>  <InChI_Key>
InChIKey=NPUACKRELIJTFM-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 15 17  0  0  0  0            999 V2000
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    2.1434    1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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
    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
    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  2 15  1  0  0  0  0
 10 15  4  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 d.5

>  <Entry_Type>
Individual

>  <Category>
Riot control agents

>  <Name>
10-Chloro-5,10-dihydrophenarsazine, (Phenarsazine chloride), (Adamsite), (DM)

>  <CAS>
578-94-9

>  <Overlap>
STCE 62

>  <CID>
11362

>  <SMILES>
Cl[As]1c2ccccc2Nc3ccccc13

>  <InChI>
InChI=1S/C12H9AsClN/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,15H

>  <InChI_Key>
InChIKey=PBNSPNYJYOYWTA-UHFFFAOYSA-N

$$$$

  Mrv2108 12162112572D          

 16 16  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Entry_Number>
WA ML7 d.6

>  <Entry_Type>
Individual

>  <Category>
Riot control agents

>  <Name>
N-Nonanoylmorpholine, (MPA)

>  <CAS>
5299-64-9

>  <Overlap>
STCE 129

>  <CID>
79182

>  <SMILES>
CCCCCCCCC(=O)N1CCOCC1

>  <InChI>
InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-13(15)14-9-11-16-12-10-14/h2-12H2,1H3

>  <InChI_Key>
InChIKey=NBRDJXSTGSUITP-UHFFFAOYSA-N

$$$$
