
 SR-01000759123-1

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.1964    0.3322    1.5408 C   0  0  0  0  0
    2.5898    0.0895    1.0766 C   0  0  0  0  0
    3.6297    0.9896    0.9971 C   0  0  0  0  0
    4.7987    0.2995    0.5762 C   0  0  0  0  0
    4.4259   -1.0300    0.3916 C   0  0  0  0  0
    3.0596   -1.1254    0.6132 N   0  0  0  0  0
    2.2488   -2.3377    0.4481 C   0  0  0  0  0
    1.1207   -2.1592   -0.5409 C   0  0  0  0  0
   -0.2064   -2.3916   -0.1474 C   0  0  0  0  0
   -1.2569   -2.1970   -1.0454 C   0  0  0  0  0
   -0.9921   -1.7860   -2.3499 C   0  0  0  0  0
    0.3228   -1.5758   -2.7605 C   0  0  0  0  0
    1.3749   -1.7653   -1.8634 C   0  0  0  0  0
    5.2803   -2.2049    0.0438 C   0  0  0  0  0
    6.1510    0.8548    0.4097 C   0  0  0  0  0
    6.9748    0.3343   -0.3459 O   0  0  0  0  0
    6.5120    2.1420    1.1552 C   0  0  0  0  0
    5.9518    2.1262    2.4622 O   0  0  0  0  0
    6.5176    2.9182    3.4126 C   0  0  0  0  0
    6.2044    2.5568    4.7228 C   0  0  0  0  0
    6.7482    3.2573    5.7992 C   0  0  0  0  0
    7.6057    4.3414    5.5767 C   0  0  0  0  0
    7.8798    4.7315    4.2583 C   0  0  0  0  0
    7.3349    4.0213    3.1786 C   0  0  0  0  0
    8.1779    5.0241    6.7725 C   0  0  0  0  0
    7.8318    4.7232    7.9091 O   0  0  0  0  0
    9.1267    5.9889    6.5838 N   0  0  0  0  0
    1.1431    1.2574    2.1249 H   0  0  0  0  0
    0.8445   -0.4784    2.1858 H   0  0  0  0  0
    0.5162    0.4397    0.6912 H   0  0  0  0  0
    3.5537    2.0385    1.2574 H   0  0  0  0  0
    1.8824   -2.6004    1.4472 H   0  0  0  0  0
    2.8826   -3.1591    0.1039 H   0  0  0  0  0
   -0.4340   -2.7041    0.8696 H   0  0  0  0  0
   -2.2828   -2.3594   -0.7248 H   0  0  0  0  0
   -1.8109   -1.6271   -3.0466 H   0  0  0  0  0
    0.5299   -1.2553   -3.7782 H   0  0  0  0  0
    2.3952   -1.5835   -2.1966 H   0  0  0  0  0
    5.0040   -3.0854    0.6327 H   0  0  0  0  0
    6.3348   -2.0144    0.2647 H   0  0  0  0  0
    5.1881   -2.4439   -1.0194 H   0  0  0  0  0
    6.1257    2.9947    0.5865 H   0  0  0  0  0
    7.6072    2.1839    1.2003 H   0  0  0  0  0
    5.5449    1.7119    4.9081 H   0  0  0  0  0
    6.5058    2.9453    6.8135 H   0  0  0  0  0
    8.5076    5.5877    4.0382 H   0  0  0  0  0
    7.5599    4.3566    2.1708 H   0  0  0  0  0
    9.5525    6.2168    5.7006 H   0  0  0  0  0
    9.5328    6.3875    7.4208 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
SR-01000759123-1

>  <PubChem CID>
16545473

>  <Formula>
C22H22N2O3

>  <Molecular Weight>
362.429000

>  <IUPAC Name>
4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzamide

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC3=CC=C(C=C3)C(=O)N

>  <Isomeric SMILES>
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC3=CC=C(C=C3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C22H22N2O3/c1-15-12-20(16(2)24(15)13-17-6-4-3-5-7-17)21(25)14-27-19-10-8-18(9-11-19)22(23)26/h3-12H,13-14H2,1-2H3,(H2,23,26)

>  <InChI Key>
BVHONABPMWKGAW-UHFFFAOYSA-N

