4803838
  -OEChem-05231305592D

 46 48  0     1  0  0  0  0  0999 V2000
    2.2426    4.3080    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    3.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -4.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    2.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  2  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4803838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAEAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgBQAAABLByhmAIyzoLABECIAqXSWAKCCAAlIgQIiAFHbOgPJjLEtZ+HOSjk1BHa65eY7qiOIAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(2-methoxy-5-methyl-anilino)-2-oxo-1-phenyl-ethyl] 5-bromofuran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-2-furancarboxylic acid [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] ester

> <PUBCHEM_IUPAC_NAME>
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 5-bromofuran-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(2-methoxy-5-methyl-phenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 5-bromanylfuran-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromofuran-2-carboxylic acid [2-keto-2-(2-methoxy-5-methyl-anilino)-1-phenyl-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18BrNO5/c1-13-8-9-16(26-2)15(12-13)23-20(24)19(14-6-4-3-5-7-14)28-21(25)17-10-11-18(22)27-17/h3-12,19H,1-2H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MPKCQNKYIWADCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
443.036835

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18BrNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
444.27532

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)OC)NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=C(O3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)OC)NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=C(O3)Br

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.036835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  17  8
13  14  8
14  18  8
15  19  8
16  20  8
17  18  8
19  22  8
20  22  8
24  25  8
25  27  8
27  28  8
5  24  8
5  28  8
8  10  3
9  15  8
9  16  8

$$$$