57891737
  -OEChem-04262413352D

 52 55  0     0  0  0  0  0  0999 V2000
    3.9639    4.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    5.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -5.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101   -5.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    5.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    5.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886   -5.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    3.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    2.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    3.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -1.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -2.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739   -3.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -4.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    5.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    6.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    6.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273    4.8878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    5.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    6.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -5.8950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953   -5.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3164   -4.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 29  1  0  0  0  0
  2 20  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 28  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  2  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 31  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57891737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAQAAAADAzBmwY/9t/MFACoArZ3dACCiCk1IqAJ2CE+7NiNLvLEvZuEMSps1xPK6aeY2fKeqAABAAAAQABQAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-1-pyrrolo[2,3-b]pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3,4-dimethoxyphenyl)-N-(4-ethanoylphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21N3O4/c1-15(28)16-6-9-18(10-7-16)26-24(29)27-14-20(19-5-4-12-25-23(19)27)17-8-11-21(30-2)22(13-17)31-3/h4-14H,1-3H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
ONKALGRDVZDRQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
415.15320616

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
415.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=C(C=C1)NC(=O)N2C=C(C3=C2N=CC=C3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=C(C=C1)NC(=O)N2C=C(C3=C2N=CC=C3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.15320616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  15  8
12  16  8
13  18  8
15  17  8
16  19  8
17  20  8
18  21  8
19  20  8
22  23  8
22  24  8
23  26  8
24  27  8
25  26  8
25  27  8
5  10  8
5  11  8
6  10  8
6  21  8
8  11  8
8  9  8
9  10  8
9  13  8

$$$$