2811250
  -OEChem-05191320332D

 27 27  0     0  0  0  0  0  0999 V2000
    2.0000   -1.0600    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2811250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgBQCAABrADBmgQ/uJLIEgCoAjP3fACCgCkxACQB2CEoRLiIIPLAmZGEYAhslQLIyjY3AAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(3-bromo-5-methyl-2-pyridyl)amino]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3-bromo-5-methyl-2-pyridinyl)amino]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(3-bromo-5-methylpyridin-2-yl)amino]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(3-bromanyl-5-methyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(3-bromo-5-methyl-2-pyridyl)amino]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11BrN2O3/c1-6-4-7(11)10(12-5-6)13-8(14)2-3-9(15)16/h4-5H,2-3H2,1H3,(H,15,16)(H,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
UIYADIKBBBLPEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
285.995304

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
287.10994

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N=C1)NC(=O)CCC(=O)O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N=C1)NC(=O)CCC(=O)O)Br

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.995304

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
11  14  8
12  13  8
6  10  8
6  14  8

$$$$