58284980
  -OEChem-05112409512D

 58 61  0     0  0  0  0  0  0999 V2000
    8.7172   -2.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742   -3.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.8461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    3.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    2.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207   -0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0314   -1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3635   -2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0278   -3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6527   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392    0.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325    0.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454    0.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521    1.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460    2.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677   -0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1348   -0.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6380   -1.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.2415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4385   -3.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2204   -4.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6172   -3.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5248   -3.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594   -3.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7806   -2.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
  2 31  1  0  0  0  0
  3 28  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
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 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 23 25  1  0  0  0  0
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 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 29 32  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58284980

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAQAAAADAzBnwY39r/MFACoAydzdACCiC01MqAJ2KE+/NiNbvLEvZuUMSps1hPK6aeY2fKeIAADAAAAQABAAAYAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-[2-(3,4-dimethoxyphenyl)ethyl]imidazo[4,5-b]pyridin-5-yl]-N-ethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-imidazo[4,5-b]pyridinyl]-N-ethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-[2-(3,4-dimethoxyphenyl)ethyl]imidazo[4,5-b]pyridin-5-yl]-<I>N</I>-ethylbenzamide

> <PUBCHEM_IUPAC_NAME>
3-[3-[2-(3,4-dimethoxyphenyl)ethyl]imidazo[4,5-b]pyridin-5-yl]-N-ethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-[2-(3,4-dimethoxyphenyl)ethyl]imidazo[4,5-b]pyridin-5-yl]-N-ethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethyl-3-(3-homoveratrylimidazo[4,5-b]pyridin-5-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N4O3/c1-4-26-25(30)19-7-5-6-18(15-19)20-9-10-21-24(28-20)29(16-27-21)13-12-17-8-11-22(31-2)23(14-17)32-3/h5-11,14-16H,4,12-13H2,1-3H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
LRZJNGCWSCCYKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
430.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
430.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C1=CC=CC(=C1)C2=NC3=C(C=C2)N=CN3CCC4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)C1=CC=CC(=C1)C2=NC3=C(C=C2)N=CN3CCC4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
78.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.20049070

> <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  12  8
11  16  8
11  17  8
12  15  8
14  18  8
15  18  8
16  20  8
17  21  8
19  23  8
19  24  8
20  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
4  10  8
4  13  8
5  10  8
5  14  8
6  12  8
6  13  8

$$$$