53301729
  -OEChem-05042411232D

 54 57  0     0  0  0  0  0  0999 V2000
   10.9301    3.7276    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -3.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    2.3112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    3.1202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    2.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359    3.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    3.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -3.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.8128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -0.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -0.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -2.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330    3.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    3.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806    0.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031    2.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    2.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845    1.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070    3.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    3.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    3.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -3.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -3.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854   -3.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534   -4.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -4.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734   -3.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 21  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 41  1  0  0  0  0
 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 43  1  0  0  0  0
 26 30  2  0  0  0  0
 26 44  1  0  0  0  0
 27 30  1  0  0  0  0
 27 45  1  0  0  0  0
 28 31  2  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301729

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgBQAAABrAyBngIztpLJlACoA6ZyZACCiCmnICQImSGmzPiNJnrEtbuEMapkwBPK6/ec2/OuogABAAAAQABEAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1<I>H</I>-pyrrol-3-yl]-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_NAME>
[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-azanyl-4-(3,4-dimethoxyphenyl)-5-(phenylcarbonyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21BrN2O4/c1-32-19-13-10-17(14-20(19)33-2)21-22(24(30)16-8-11-18(27)12-9-16)26(28)29-23(21)25(31)15-6-4-3-5-7-15/h3-14,29H,28H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KNEXPIODIFJXNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
504.06847

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21BrN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
505.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=C(NC(=C2C(=O)C3=CC=C(C=C3)Br)N)C(=O)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=C(NC(=C2C(=O)C3=CC=C(C=C3)Br)N)C(=O)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
94.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.06847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11  15  8
11  16  8
15  18  8
16  20  8
17  22  8
17  23  8
18  21  8
19  24  8
19  25  8
20  21  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  30  8
28  31  8
29  31  8
6  10  8
6  12  8
8  10  8
8  9  8
9  12  8

$$$$