11498460
  -OEChem-05102419132D

 72 70  0     0  0  0  0  0  0999 V2000
    4.8059    4.2788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5660    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    3.6167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2535   11.0704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    8.0704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    7.3659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    6.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874   10.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7535   11.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535   10.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5836   11.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7176   10.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    5.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750    4.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9855   11.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   11.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8850    7.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   11.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7176   11.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7621    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9690    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1554    5.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182    6.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    6.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5626    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180   12.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210   12.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    7.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9855   10.4504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    7.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2501   12.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4530   12.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    8.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    6.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    6.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    7.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.8567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3636    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1607    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   10.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635   12.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1651    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1205   11.2604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    3.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 72  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  4 32  1  0  0  0  0
  5 26  1  0  0  0  0
  6 34  1  0  0  0  0
  7 34  1  0  0  0  0
  8 24  1  0  0  0  0
  8 34  1  0  0  0  0
  9 27  1  0  0  0  0
  9 31  1  0  0  0  0
 10 36  1  0  0  0  0
 10 40  1  0  0  0  0
 11 66  1  0  0  0  0
 12 67  1  0  0  0  0
 14 36  2  0  0  0  0
 15 39  1  0  0  0  0
 15 71  1  0  0  0  0
 16 39  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 19 32  1  0  0  0  0
 19 35  1  0  0  0  0
 19 52  1  0  0  0  0
 20 33  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 36  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 51  1  0  0  0  0
 34 53  1  0  0  0  0
 35 39  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 37 56  1  0  0  0  0
 37 57  1  0  0  0  0
 37 58  1  0  0  0  0
 38 59  1  0  0  0  0
 38 60  1  0  0  0  0
 38 61  1  0  0  0  0
 40 41  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
 41 68  1  0  0  0  0
 41 69  1  0  0  0  0
 41 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11498460

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vYIGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwoYCCAADC7hnj4yjpLIBhCqQyTyTIKSDAAhpUAQ2KDuT5gPJqPF8v/GvCjm2Bla6AewwLAOBAABAAAACAAIAAIAAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenoxy]acetate;2-(phosphonomethylamino)acetic acid;propan-2-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-3-pyrazolyl]-4-fluorophenoxy]acetic acid ethyl ester;2-(phosphonomethylamino)acetic acid;2-propanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid;propan-2-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid;propan-2-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[5-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyrazol-3-yl]-2-chloranyl-4-fluoranyl-phenoxy]ethanoate;2-(phosphonomethylamino)ethanoic acid;propan-2-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenoxy]acetic acid ethyl ester;isopropylamine;2-(phosphonomethylamino)acetic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13Cl2F3N2O4.C3H8NO5P.C3H9N.ClH/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20;5-3(6)1-4-2-10(7,8)9;1-3(2)4;/h4-5,15H,3,6H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
PWORBGUQLCKGQI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
676.084633

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31Cl3F3N4O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
677.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl.CC(C)N.C(C(=O)O)NCP(=O)(O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl.CC(C)N.C(C(=O)O)NCP(=O)(O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
196

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
676.084633

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  24  8
18  21  8
21  23  8
22  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$