46958302
  -OEChem-06201300182D

 50 53  0     1  0  0  0  0  0999 V2000
   10.5388    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388    3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0468    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4449    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4449    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6539    1.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0557    1.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0557    2.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6539    3.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    2.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    2.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    2.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -0.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  2  0  0  0  0
  7 27  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 36  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46958302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAACR0AAAHgAYAAAADCzhmAY1FobIFACqAiFTNACSCAswoIAdyICOjIiNbiKEuTuWOCrs1hOKqAew0PMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-propyl]-2-(1,2,4-triazol-1-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-propyl]-2-(1,2,4-triazol-1-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-propyl]-2-(1,2,4-triazol-1-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N4O3/c26-21(13-25-15-22-14-23-25)24-18(8-6-16-4-2-1-3-5-16)17-7-9-19-20(12-17)28-11-10-27-19/h1-5,7,9,12,14-15,18H,6,8,10-11,13H2,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
SLWBWRWMVHTWKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
378.169191

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
378.42438

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=CC(=C2)C(CCC3=CC=CC=C3)NC(=O)CN4C=NC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=CC(=C2)C(CCC3=CC=CC=C3)NC(=O)CN4C=NC=N4

> <PUBCHEM_CACTVS_TPSA>
78.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.169191

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
12  15  8
13  17  8
14  22  8
14  23  8
15  16  8
16  17  8
22  24  8
23  25  8
24  26  8
25  26  8
5  27  8
5  6  8
6  28  8
7  27  8
7  28  8
8  9  3

$$$$