53301720
  -OEChem-05052407072D

 54 57  0     0  0  0  0  0  0999 V2000
    4.4654   -2.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    0.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -3.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    2.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    3.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359    3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -0.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -0.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330    3.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    3.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806    0.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031    2.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    2.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845    1.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070    3.9945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    3.9945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477    3.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    3.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -3.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -3.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854   -3.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534   -4.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -4.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734   -3.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 20  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  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 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgAQAAAADAyBngIztpLJlACoA6ZyZACCiCmnICAImSGmzNiNJnrEtbuEMapkwBPK6eec2/OuoAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H22N2O4/c1-31-19-14-13-18(15-20(19)32-2)21-22(24(29)16-9-5-3-6-10-16)26(27)28-23(21)25(30)17-11-7-4-8-12-17/h3-15,28H,27H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ISXGKSMNNHTULE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
426.15795719

> <PUBCHEM_MOLECULAR_FORMULA>
C26H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

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

> <PUBCHEM_CACTVS_TPSA>
94.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.15795719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  14  8
10  15  8
14  17  8
15  19  8
16  21  8
16  22  8
17  20  8
18  23  8
18  24  8
19  20  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  29  8
27  30  8
28  30  8
5  11  8
5  9  8
7  8  8
7  9  8
8  11  8

$$$$