
 methadone

 50 51  0  0  0  0  0  0  0  0999 V2000
    1.6520    1.0372   -2.5190 C   0  0  0  0  0
    2.0903    2.1181   -1.5484 C   0  0  0  0  0
    2.9466    1.5498   -0.4193 C   0  0  0  0  0
    2.4367    0.7422    0.3645 O   0  0  0  0  0
    4.4740    1.9889   -0.3212 C   0  0  0  0  0
    4.9740    1.5347    1.1245 C   0  0  0  0  0
    6.4925    1.5820    1.5187 C   0  0  0  0  0
    7.0539    3.0086    1.4340 C   0  0  0  0  0
    6.6909    1.0126    2.8955 N   0  0  0  0  0
    6.3212   -0.4081    2.9720 C   0  0  0  0  0
    8.0716    1.1455    3.3817 C   0  0  0  0  0
    5.1674    1.1950   -1.4720 C   0  0  0  0  0
    5.1791    1.6536   -2.8049 C   0  0  0  0  0
    5.7247    0.8928   -3.8459 C   0  0  0  0  0
    6.2426   -0.3702   -3.5920 C   0  0  0  0  0
    6.2000   -0.8766   -2.3004 C   0  0  0  0  0
    5.6588   -0.1106   -1.2618 C   0  0  0  0  0
    4.5242    3.5475   -0.3583 C   0  0  0  0  0
    3.6605    4.2827    0.4868 C   0  0  0  0  0
    3.6944    5.6785    0.5376 C   0  0  0  0  0
    4.5916    6.3815   -0.2565 C   0  0  0  0  0
    5.4577    5.6881   -1.0939 C   0  0  0  0  0
    5.4290    4.2897   -1.1379 C   0  0  0  0  0
    1.0369    1.4698   -3.3144 H   0  0  0  0  0
    1.0632    0.2657   -2.0133 H   0  0  0  0  0
    2.5096    0.5436   -2.9847 H   0  0  0  0  0
    1.2126    2.5864   -1.0880 H   0  0  0  0  0
    2.6166    2.9078   -2.0880 H   0  0  0  0  0
    4.6332    0.5029    1.2530 H   0  0  0  0  0
    4.4161    2.0903    1.8920 H   0  0  0  0  0
    7.0709    0.9701    0.8174 H   0  0  0  0  0
    6.4449    3.7198    2.0016 H   0  0  0  0  0
    7.1232    3.3268    0.3961 H   0  0  0  0  0
    8.0851    3.0910    1.7867 H   0  0  0  0  0
    5.2438   -0.5560    2.8630 H   0  0  0  0  0
    6.5588   -0.8205    3.9602 H   0  0  0  0  0
    6.8449   -1.0087    2.2199 H   0  0  0  0  0
    8.3098    2.1854    3.6254 H   0  0  0  0  0
    8.8007    0.7643    2.6579 H   0  0  0  0  0
    8.2145    0.6028    4.3239 H   0  0  0  0  0
    4.7340    2.6082   -3.0763 H   0  0  0  0  0
    5.7233    1.2833   -4.8607 H   0  0  0  0  0
    6.6537   -0.9680   -4.4008 H   0  0  0  0  0
    6.5690   -1.8792   -2.0972 H   0  0  0  0  0
    5.6073   -0.5869   -0.2859 H   0  0  0  0  0
    2.9568    3.7717    1.1443 H   0  0  0  0  0
    3.0289    6.2125    1.2113 H   0  0  0  0  0
    4.6294    7.4664   -0.2088 H   0  0  0  0  0
    6.1785    6.2328   -1.6989 H   0  0  0  0  0
    6.1751    3.8009   -1.7596 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 18  1  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 35  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
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
M  END

>  <Chemical Name>
methadone

>  <PubChem CID>
4095

>  <Formula>
C21H27NO

>  <Molecular Weight>
309.453000

>  <IUPAC Name>
6-(dimethylamino)-4,4-diphenylheptan-3-one

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2

>  <Isomeric SMILES>
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3

>  <InChI Key>
USSIQXCVUWKGNF-UHFFFAOYSA-N

