6419753
  -OEChem-05042412572D

 48 52  0     0  0  0  0  0  0999 V2000
    9.1962    1.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    3.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    0.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    2.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    2.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022    1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    4.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    4.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    4.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    1.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    3.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    4.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3113    1.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7131    2.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7131    2.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3113    3.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -1.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    2.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -2.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -1.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    4.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    4.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380    5.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -4.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 30  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 18  1  0  0  0  0
  6 28  2  0  0  0  0
  7 30  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  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 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6419753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8aIEAAAAAAACR9AAAHgAQAAAADAzhnwY9lpbJlACoAzd3dACCiC21MqAJ2SE+/NiNbvLE/ZuWOSrswBPK6ae42POOYAABAAAAQADAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridyl)-1H-imidazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-1<I>H</I>-imidazol-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridyl)-1H-imidazol-2-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18N4O3/c24-22(28)14-4-6-15(7-5-14)23-26-20(21(27-23)17-3-1-2-10-25-17)16-8-9-18-19(13-16)30-12-11-29-18/h1-10,13H,11-12H2,(H2,24,28)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DPDZHVCKYBCJHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
398.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
398.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=CC(=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=CC(=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=N5

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.13789045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  13  8
12  14  8
14  17  8
15  17  8
16  21  8
16  22  8
18  23  8
21  24  8
22  25  8
23  27  8
24  26  8
25  26  8
27  29  8
28  29  8
4  10  8
4  11  8
5  11  8
5  8  8
6  18  8
6  28  8
8  10  8
9  13  8
9  15  8

$$$$