67291
  -OEChem-11232503172D

 28 28  0     0  0  0  0  0  0999 V2000
    5.4641   -3.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIICAAADArBmCQyyIIAAgCKAiTSSACCAAAgBwAYiACIZogKICKBk7GAIABggAAYyAcQgAAOBAAAAAICAAAIAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5-chloro-2-methyl-phenyl)azo-methyl-amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5-chloro-2-methylphenyl)azo-methylamino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(5-chloro-2-methylphenyl)diazenyl]-methylamino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(5-chloro-2-methylphenyl)diazenyl]-methylamino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(5-chloranyl-2-methyl-phenyl)diazenyl]-methyl-amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5-chloro-2-methyl-phenyl)azo-methyl-amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12ClN3O2/c1-7-3-4-8(11)5-9(7)12-13-14(2)6-10(15)16/h3-5H,6H2,1-2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
OKZLBAQJYTZVCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
241.0618043

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
241.67

> <PUBCHEM_SMILES>
CC1=C(C=C(C=C1)Cl)N=NN(C)CC(=O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=C(C=C(C=C1)Cl)N=NN(C)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
65.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.0618043

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  14  8
7  10  8
7  8  8
8  11  8

$$$$
