
 Aprofene

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.7501    2.8050   -0.2103 C   0  0  0  0  0
    3.2368    3.1288   -0.0874 C   0  0  0  0  0
    3.5262    4.3948    0.6094 N   0  0  0  0  0
    2.9416    4.4738    1.9623 C   0  0  0  0  0
    3.3485    3.3787    2.9478 C   0  0  0  0  0
    4.9783    4.6734    0.6604 C   0  0  0  0  0
    5.6612    4.8398   -0.7078 C   0  0  0  0  0
    7.0657    5.1237   -0.5708 O   0  0  0  0  0
    7.8555    4.0585   -0.2416 C   0  0  0  0  0
    7.4068    2.9504    0.0421 O   0  0  0  0  0
    9.3699    4.3632   -0.4042 C   0  0  0  0  0
   10.0923    3.4316    0.6112 C   0  0  0  0  0
    9.8766    3.9345   -1.8135 C   0  0  0  0  0
   11.2301    4.1158   -2.1623 C   0  0  0  0  0
   11.7107    3.7315   -3.4166 C   0  0  0  0  0
   10.8521    3.1543   -4.3475 C   0  0  0  0  0
    9.5134    2.9612   -4.0260 C   0  0  0  0  0
    9.0294    3.3456   -2.7729 C   0  0  0  0  0
    9.6580    5.8608   -0.0990 C   0  0  0  0  0
    9.9656    6.3159    1.1972 C   0  0  0  0  0
   10.1906    7.6724    1.4546 C   0  0  0  0  0
   10.1022    8.6058    0.4270 C   0  0  0  0  0
    9.7810    8.1857   -0.8588 C   0  0  0  0  0
    9.5548    6.8314   -1.1173 C   0  0  0  0  0
    1.6156    1.9236   -0.8466 H   0  0  0  0  0
    1.2030    3.6347   -0.6697 H   0  0  0  0  0
    1.2958    2.5786    0.7584 H   0  0  0  0  0
    3.6061    3.1915   -1.1163 H   0  0  0  0  0
    3.7580    2.2866    0.3834 H   0  0  0  0  0
    1.8484    4.4890    1.8828 H   0  0  0  0  0
    3.1943    5.4477    2.4015 H   0  0  0  0  0
    3.0402    2.3863    2.6058 H   0  0  0  0  0
    2.8663    3.5549    3.9150 H   0  0  0  0  0
    4.4285    3.3642    3.1210 H   0  0  0  0  0
    5.4947    3.9017    1.2399 H   0  0  0  0  0
    5.1472    5.6107    1.2080 H   0  0  0  0  0
    5.2174    5.6862   -1.2439 H   0  0  0  0  0
    5.5498    3.9608   -1.3508 H   0  0  0  0  0
    9.6547    3.5028    1.6144 H   0  0  0  0  0
   11.1609    3.6620    0.6972 H   0  0  0  0  0
   10.0100    2.3774    0.3157 H   0  0  0  0  0
   11.9244    4.5696   -1.4569 H   0  0  0  0  0
   12.7574    3.8834   -3.6656 H   0  0  0  0  0
   11.2265    2.8532   -5.3220 H   0  0  0  0  0
    8.8402    2.5044   -4.7482 H   0  0  0  0  0
    7.9769    3.1608   -2.5720 H   0  0  0  0  0
   10.0313    5.6319    2.0390 H   0  0  0  0  0
   10.4296    7.9999    2.4635 H   0  0  0  0  0
   10.2740    9.6594    0.6296 H   0  0  0  0  0
    9.6980    8.9111   -1.6640 H   0  0  0  0  0
    9.2855    6.5429   -2.1323 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 19  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
Aprofene

>  <PubChem CID>
71128

>  <Formula>
C21H27NO2

>  <Molecular Weight>
325.452000

>  <IUPAC Name>
2-(diethylamino)ethyl 2,2-diphenylpropanoate

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C2=CC=CC=C2

>  <Isomeric SMILES>
CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3

>  <InChI Key>
DIDYGLSKVUKRRP-UHFFFAOYSA-N

