
 fentanyl

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.3724    1.1342    0.5253 C   0  0  0  0  0
    1.3966    1.8574   -0.3324 C   0  0  0  0  0
    2.6706    1.0293   -0.4787 C   0  0  0  0  0
    2.5824   -0.1301   -0.8877 O   0  0  0  0  0
    3.8878    1.5975   -0.1058 N   0  0  0  0  0
    5.1683    0.8511   -0.2632 C   0  0  0  0  0
    5.2784   -0.4189    0.6031 C   0  0  0  0  0
    5.1915   -1.7483   -0.1502 C   0  0  0  0  0
    5.9122   -1.7762   -1.4306 N   0  0  0  0  0
    5.3555   -0.7274   -2.2920 C   0  0  0  0  0
    5.5612    0.6793   -1.7424 C   0  0  0  0  0
    7.3763   -1.7198   -1.2621 C   0  0  0  0  0
    8.1511   -1.9603   -2.5714 C   0  0  0  0  0
    9.6365   -1.7418   -2.4034 C   0  0  0  0  0
   10.4857   -2.8060   -2.0782 C   0  0  0  0  0
   11.8581   -2.5935   -1.9358 C   0  0  0  0  0
   12.3916   -1.3173   -2.1113 C   0  0  0  0  0
   11.5533   -0.2499   -2.4256 C   0  0  0  0  0
   10.1816   -0.4599   -2.5688 C   0  0  0  0  0
    4.0401    2.9904    0.1336 C   0  0  0  0  0
    4.5348    3.4229    1.3686 C   0  0  0  0  0
    4.7096    4.7851    1.6127 C   0  0  0  0  0
    4.4119    5.7154    0.6174 C   0  0  0  0  0
    3.9376    5.2865   -0.6226 C   0  0  0  0  0
    3.7500    3.9256   -0.8662 C   0  0  0  0  0
   -0.5483    1.7227    0.5900 H   0  0  0  0  0
    0.7566    0.9868    1.5401 H   0  0  0  0  0
    0.1222    0.1517    0.1137 H   0  0  0  0  0
    1.5653    2.8363    0.1159 H   0  0  0  0  0
    0.9968    2.0214   -1.3399 H   0  0  0  0  0
    5.9378    1.5197    0.1515 H   0  0  0  0  0
    4.5371   -0.4049    1.4116 H   0  0  0  0  0
    6.2561   -0.3938    1.1046 H   0  0  0  0  0
    5.5585   -2.5545    0.4982 H   0  0  0  0  0
    4.1405   -2.0019   -0.3310 H   0  0  0  0  0
    5.7748   -0.7885   -3.3017 H   0  0  0  0  0
    4.2875   -0.9191   -2.4452 H   0  0  0  0  0
    6.6232    0.9387   -1.8470 H   0  0  0  0  0
    5.0269    1.3968   -2.3768 H   0  0  0  0  0
    7.6776   -2.5053   -0.5556 H   0  0  0  0  0
    7.6921   -0.7731   -0.8080 H   0  0  0  0  0
    7.8130   -1.2900   -3.3690 H   0  0  0  0  0
    7.9634   -2.9782   -2.9361 H   0  0  0  0  0
   10.0843   -3.8077   -1.9428 H   0  0  0  0  0
   12.5127   -3.4260   -1.6919 H   0  0  0  0  0
   13.4608   -1.1554   -2.0051 H   0  0  0  0  0
   11.9678    0.7451   -2.5645 H   0  0  0  0  0
    9.5393    0.3813   -2.8199 H   0  0  0  0  0
    4.7622    2.7044    2.1519 H   0  0  0  0  0
    5.0771    5.1210    2.5792 H   0  0  0  0  0
    4.5533    6.7767    0.8072 H   0  0  0  0  0
    3.7191    6.0128   -1.4011 H   0  0  0  0  0
    3.3990    3.6011   -1.8423 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 20  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
fentanyl

>  <PubChem CID>
3345

>  <Formula>
C22H28N2O

>  <Molecular Weight>
336.479000

>  <IUPAC Name>
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

>  <InChI Key>
PJMPHNIQZUBGLI-UHFFFAOYSA-N

