57891793
  -OEChem-04262406552D

 52 55  0     0  0  0  0  0  0999 V2000
    3.9639    4.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    5.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -4.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -4.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    5.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    5.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -5.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    2.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    3.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.9216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -2.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -2.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739   -3.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920   -4.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    5.5307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    6.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    5.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273    4.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    5.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    5.9981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   -5.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564   -6.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531   -5.5307    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
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  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
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  9 13  1  0  0  0  0
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 13 18  2  0  0  0  0
 13 33  1  0  0  0  0
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 27 43  1  0  0  0  0
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 29 45  1  0  0  0  0
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 30 47  1  0  0  0  0
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 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57891793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAQAAAADAzBmwY/9t/MFACoArZ3dACCiCk1IqAJ2CE+7NiNLvLEvZuEMSps1xPK6aec2PKOoAABQAAAQABAAAKAAACAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
WBMUKHHUWQSURB-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(=CC=C1)NC(=O)N2C=C(C3=C2N=CC=C3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=CC=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  25  8
24  26  8
25  27  8
26  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

$$$$