16180
 OpenBabel05082101102D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8059    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    3.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    4.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16180

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
189

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAACAagkCYyDoLABgCIACDSCAICCAAgJUAIiIBOC4gNJiOFMx6COCCkwBELqAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,4-dichlorophenoxy)acetic acid;N-methylmethanamine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2,4-dichlorophenoxy)acetic acid;N-methylmethanamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,4-dichlorophenoxy)acetic acid;<I>N</I>-methylmethanamine

>  <PUBCHEM_IUPAC_NAME>
2-(2,4-dichlorophenoxy)acetic acid;N-methylmethanamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,4-bis(chloranyl)phenoxy]ethanoic acid;N-methylmethanamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4-dichlorophenoxy)acetic acid;dimethylamine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6Cl2O3.C2H7N/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-3-2/h1-3H,4H2,(H,11,12);3H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IUQJDHJVPLLKFL-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
265.027249

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13Cl2NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
266.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNC.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNC.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
58.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.027249

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$
