
 CHEMBL1201916

 52 51  0  0  0  0  0  0  0  0999 V2000
    3.7238    0.4716   -2.0159 C   0  0  0  0  0
    3.5926    0.6999   -0.5204 C   0  0  0  0  0
    3.7954    2.0926   -0.2406 O   0  0  0  0  0
    2.7023    2.8903   -0.3674 C   0  0  0  0  0
    1.5601    2.4903   -0.5660 O   0  0  0  0  0
    3.0831    4.3518   -0.4238 C   0  0  0  0  0
    3.5712    4.6465   -1.8461 C   0  0  0  0  0
    4.1294    6.0593   -1.9722 C   0  0  0  0  0
    5.1595    6.3694   -0.9759 N   0  0  0  0  0
    4.6410    6.1637    0.3847 C   0  0  0  0  0
    4.1111    4.7515    0.6370 C   0  0  0  0  0
    6.4140    5.6479   -1.2409 C   0  0  0  0  0
    7.5193    6.2196   -0.4591 C   0  0  0  0  0
    8.3963    6.7288    0.1804 C   0  0  0  0  0
    9.4406    7.4166    0.9504 C   0  0  0  0  0
   10.0714    8.4580    0.1477 N   0  0  0  0  0
    9.2725    9.6466   -0.1240 C   0  0  0  0  0
   11.2662    8.1529   -0.4872 C   0  0  0  0  0
   11.8699    7.0951   -0.3036 O   0  0  0  0  0
   11.8405    9.1916   -1.4164 C   0  0  0  0  0
   -1.5560    1.0547   -1.0956 C   0  0  0  0  0
   -2.3755    0.2885   -1.5663 O   0  0  0  0  0
   -1.7148    1.7321    0.2957 C   0  0  0  0  0
   -0.9996    2.6345    0.6898 O   0  0  0  0  0
   -2.7056    1.2262    1.0361 O   0  0  0  0  0
   -0.4223    1.4233   -1.7171 O   0  0  0  0  0
    3.5986   -0.5852   -2.2644 H   0  0  0  0  0
    4.7064    0.8048   -2.3674 H   0  0  0  0  0
    2.9792    1.0537   -2.5690 H   0  0  0  0  0
    4.3722    0.1443    0.0104 H   0  0  0  0  0
    2.6256    0.3505   -0.1417 H   0  0  0  0  0
    2.1691    4.9307   -0.2335 H   0  0  0  0  0
    2.7417    4.5181   -2.5531 H   0  0  0  0  0
    4.3347    3.9178   -2.1479 H   0  0  0  0  0
    4.5189    6.2140   -2.9860 H   0  0  0  0  0
    3.3088    6.7802   -1.8641 H   0  0  0  0  0
    5.3977    6.4126    1.1377 H   0  0  0  0  0
    3.8286    6.8831    0.5539 H   0  0  0  0  0
    4.9499    4.0469    0.6699 H   0  0  0  0  0
    3.6470    4.7076    1.6302 H   0  0  0  0  0
    6.6781    5.7496   -2.3013 H   0  0  0  0  0
    6.3299    4.5734   -1.0445 H   0  0  0  0  0
   10.1836    6.6935    1.3017 H   0  0  0  0  0
    9.0108    7.8887    1.8412 H   0  0  0  0  0
    8.4756    9.3881   -0.8277 H   0  0  0  0  0
    9.8681   10.4542   -0.5522 H   0  0  0  0  0
    8.8332   10.0053    0.8116 H   0  0  0  0  0
   11.1123    9.4706   -2.1821 H   0  0  0  0  0
   12.7161    8.7758   -1.9246 H   0  0  0  0  0
   12.1569   10.0675   -0.8439 H   0  0  0  0  0
   -2.6951    1.7391    1.8685 H   0  0  0  0  0
    0.1600    1.9859   -1.1379 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  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
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  3  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 26  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201916

>  <PubChem CID>
14896508

>  <Formula>
C17H26N2O7

>  <Molecular Weight>
370.402000

>  <IUPAC Name>
ethyl 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylate;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)C1CCN(CC1)CC#CCN(C)C(=O)C.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCOC(=O)C1CCN(CC1)CC#CCN(C)C(=O)C.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C15H24N2O3.C2H2O4/c1-4-20-15(19)14-7-11-17(12-8-14)10-6-5-9-16(3)13(2)18;3-1(4)2(5)6/h14H,4,7-12H2,1-3H3;(H,3,4)(H,5,6)

>  <InChI Key>
RZUBHYIVULUWHL-UHFFFAOYSA-N

