21771692
  -OEChem-05142403332D

 43 44  0     0  0  0  0  0  0999 V2000
    7.0917    1.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -1.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7817    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    1.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    1.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21771692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgBQAAABrAiBngIyyJLIFACoAyXyXASCgCAnECQImCGgXPgKZnrAtbmVMYhm1AHY61eY2fOegAAAAAAAgAAAAAAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl 3-acetamido-4-(2-bromophenyl)-5-methyl-pyridine-2,6-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetamido-4-(2-bromophenyl)-5-methylpyridine-2,6-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl 3-acetamido-4-(2-bromophenyl)-5-methylpyridine-2,6-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl 3-acetamido-4-(2-bromophenyl)-5-methylpyridine-2,6-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl 3-acetamido-4-(2-bromophenyl)-5-methyl-pyridine-2,6-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetamido-4-(2-bromophenyl)-5-methyl-pyridine-2,6-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17BrN2O5/c1-9-13(11-7-5-6-8-12(11)19)15(20-10(2)22)16(18(24)26-4)21-14(9)17(23)25-3/h5-8H,1-4H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UBETZQMMQVQYOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
420.03208

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17BrN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
421.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(N=C1C(=O)OC)C(=O)OC)NC(=O)C)C2=CC=CC=C2Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(N=C1C(=O)OC)C(=O)OC)NC(=O)C)C2=CC=CC=C2Br

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.03208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
12  16  8
12  17  8
16  20  8
17  21  8
20  22  8
21  22  8
8  13  8
8  14  8
9  10  8
9  11  8

$$$$