1480
  -OEChem-10210915382D

 19 19  0     0  0  0  0  0  0999 V2000
    2.0000   -0.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1480

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAagkCIwDoAABgCIACDSCAICCAAgJUAAikBGC4gNJiOFMh6COCCkwBELqAeAQAAAACAQAQCACAQAQCACAQAQCAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,4,5-trichlorophenoxy)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,4,5-trichlorophenoxy)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(2,4,5-trichlorophenoxy)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,4,5-trichlorophenoxy)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4,5-trichlorophenoxy)acetic acid

> <PUBCHEM_NIST_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)

> <PUBCHEM_NIST_INCHIKEY>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
253.930427

> <PUBCHEM_MOLECULAR_FORMULA>
C8H5Cl3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
255.4825

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.930427

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
9311

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C07100

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 93-76-5
ChEBI: 27903
3DMET: B01067
Is a reactant or product of enzyme EC 1.14.13.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
2,4,5-Trichlorophenoxyacetic acid
93-76-5
C07100

> <PUBCHEM_GENERIC_REGISTRY_NAME>
93-76-5

> <PUBCHEM_XREF_EXT_ID>
C07100

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C07100

> <PUBCHEM_CID_ASSOCIATIONS>
1480  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$