
 MLS001218739

 57 59  0  0  0  0  0  0  0  0999 V2000
    2.3421    3.2360   -3.0694 C   0  0  0  0  0
    3.4083    3.4934   -4.1176 C   0  0  0  0  0
    4.4757    4.2571   -3.5366 O   0  0  0  0  0
    4.3642    5.6101   -3.6388 C   0  0  0  0  0
    3.4498    6.1769   -4.2226 O   0  0  0  0  0
    5.3991    6.2740   -2.9928 N   0  0  0  0  0
    6.2625    5.5765   -2.0256 C   0  0  0  0  0
    7.5575    6.3493   -1.7042 C   0  0  0  0  0
    7.2550    7.7486   -1.3963 N   0  0  0  0  0
    6.5714    8.4201   -2.5056 C   0  0  0  0  0
    5.2410    7.7243   -2.8147 C   0  0  0  0  0
    6.9386    8.1851   -0.1105 C   0  0  0  0  0
    6.0902    9.0600    0.0649 O   0  0  0  0  0
    7.6768    7.5405    1.0746 C   0  0  0  0  0
    9.2053    7.7459    0.9803 C   0  0  0  0  0
    9.7600    8.7152    2.0310 C   0  0  0  0  0
    8.8674    9.8556    2.1971 N   0  0  0  0  0
    7.5180    9.5347    2.6554 C   0  0  0  0  0
    7.1335    8.0727    2.4115 C   0  0  0  0  0
    9.2282   11.2092    2.2222 C   0  0  0  0  0
    8.4554   12.0796    2.6223 O   0  0  0  0  0
   10.5729   11.6412    1.7434 C   0  0  0  0  0
   11.0376   11.1746    0.5036 C   0  0  0  0  0
   12.2971   11.5453    0.0322 C   0  0  0  0  0
   13.0859   12.4182    0.7752 C   0  0  0  0  0
   12.6060   12.9436    1.9753 C   0  0  0  0  0
   11.3434   12.5743    2.4706 C   0  0  0  0  0
   10.8446   13.2240    3.7332 C   0  0  0  0  0
    1.5282    2.6326   -3.4807 H   0  0  0  0  0
    1.9279    4.1766   -2.6922 H   0  0  0  0  0
    2.7707    2.7103   -2.2095 H   0  0  0  0  0
    2.9878    3.9836   -5.0031 H   0  0  0  0  0
    3.8362    2.5426   -4.4514 H   0  0  0  0  0
    6.5198    4.5804   -2.4005 H   0  0  0  0  0
    5.6684    5.4452   -1.1130 H   0  0  0  0  0
    8.0937    5.8610   -0.8882 H   0  0  0  0  0
    8.2186    6.3461   -2.5791 H   0  0  0  0  0
    6.4074    9.4786   -2.2771 H   0  0  0  0  0
    7.2357    8.3713   -3.3768 H   0  0  0  0  0
    4.5319    7.8670   -1.9901 H   0  0  0  0  0
    4.7950    8.1635   -3.7138 H   0  0  0  0  0
    7.4475    6.4686    1.0459 H   0  0  0  0  0
    9.4883    8.1070   -0.0152 H   0  0  0  0  0
    9.7085    6.7791    1.1072 H   0  0  0  0  0
    9.8310    8.2171    3.0062 H   0  0  0  0  0
   10.7804    9.0066    1.7790 H   0  0  0  0  0
    7.4669    9.7510    3.7295 H   0  0  0  0  0
    6.8120   10.2136    2.1648 H   0  0  0  0  0
    7.5449    7.4561    3.2220 H   0  0  0  0  0
    6.0441    7.9639    2.4713 H   0  0  0  0  0
   10.4140   10.5236   -0.1037 H   0  0  0  0  0
   12.6574   11.1626   -0.9189 H   0  0  0  0  0
   14.0668   12.7123    0.4098 H   0  0  0  0  0
   13.2219   13.6569    2.5202 H   0  0  0  0  0
   10.0019   13.8871    3.5112 H   0  0  0  0  0
   11.6211   13.8414    4.1987 H   0  0  0  0  0
   10.5436   12.4706    4.4667 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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 12 13  2  0  0  0
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 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
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M  END

>  <Chemical Name>
MLS001218739

>  <PubChem CID>
3152307

>  <Formula>
C21H29N3O4

>  <Molecular Weight>
387.480000

>  <IUPAC Name>
ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C2CCN(CC2)C(=O)C3=CC=CC=C3C

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C2CCN(CC2)C(=O)C3=CC=CC=C3C

>  <InChI Std. ID>
InChI=1S/C21H29N3O4/c1-3-28-21(27)24-14-12-23(13-15-24)19(25)17-8-10-22(11-9-17)20(26)18-7-5-4-6-16(18)2/h4-7,17H,3,8-15H2,1-2H3

>  <InChI Key>
TWYGQKIOVPITPN-UHFFFAOYSA-N

