9586790
  -OEChem-05042405332D

 32 33  0     0  0  0  0  0  0999 V2000
    2.0000   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 20  2  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9586790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
375

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgIUAAAADArBniQ/iJJYEACoAzb3bACCgCA1ByAI2CE4btgIZvLBl5GUMQhkwAHIzYeYyDCOQAAAIAABAACAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-[amino(2-pyridyl)methylene]amino] 2-chloro-4-methyl-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-4-methylbenzoic acid [(Z)-[amino(2-pyridinyl)methylidene]amino] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-[amino(pyridin-2-yl)methylidene]amino] 2-chloro-4-methylbenzoate

> <PUBCHEM_IUPAC_NAME>
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloro-4-methylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-[azanyl(pyridin-2-yl)methylidene]amino] 2-chloranyl-4-methyl-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-4-methyl-benzoic acid [(Z)-[amino(2-pyridyl)methylene]amino] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12ClN3O2/c1-9-5-6-10(11(15)8-9)14(19)20-18-13(16)12-4-2-3-7-17-12/h2-8H,1H3,(H2,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
BVJVZKQFDVHEOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
289.0618043

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
289.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C(=O)ON=C(C2=CC=CC=N2)N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C(=O)O/N=C(/C2=CC=CC=N2)\N)Cl

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.0618043

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  12  8
15  17  8
17  18  8
18  19  8
19  20  8
4  15  8
4  20  8
7  10  8
7  9  8
8  11  8
8  12  8
9  11  8

$$$$