
 CHEMBL1201903

 52 51  0  0  0  0  0  0  0  0999 V2000
    3.2830   -0.9270    0.2975 C   0  0  0  0  0
    3.1632    0.1930    1.3128 C   0  0  0  0  0
    3.2328    1.4673    0.6516 O   0  0  0  0  0
    4.4886    1.9776    0.5002 C   0  0  0  0  0
    5.5211    1.4323    0.8667 O   0  0  0  0  0
    4.4375    3.3145   -0.2035 C   0  0  0  0  0
    5.0408    3.1877   -1.6020 C   0  0  0  0  0
    5.1771    4.5598   -2.2516 C   0  0  0  0  0
    5.9123    5.5434   -1.3386 C   0  0  0  0  0
    5.2315    5.6598   -0.0361 N   0  0  0  0  0
    5.1940    4.3481    0.6381 C   0  0  0  0  0
    5.8945    6.6500    0.8301 C   0  0  0  0  0
    5.7166    8.0141    0.3130 C   0  0  0  0  0
    5.5831    9.1150   -0.1562 C   0  0  0  0  0
    5.4372   10.4287   -0.7877 C   0  0  0  0  0
    6.6821   11.1840   -0.7106 N   0  0  0  0  0
    6.8554   12.0301    0.4588 C   0  0  0  0  0
    7.7196   11.0729   -1.6244 C   0  0  0  0  0
    8.7647   11.7178   -1.5287 O   0  0  0  0  0
    7.5305   10.1228   -2.7823 C   0  0  0  0  0
    0.0019    0.8513   -0.7593 C   0  0  0  0  0
   -0.5604   -0.1792   -0.4502 O   0  0  0  0  0
   -0.1687    2.2058   -0.0277 C   0  0  0  0  0
    0.4366    3.1984   -0.3975 O   0  0  0  0  0
   -1.0131    2.1927    1.0022 O   0  0  0  0  0
    0.8702    0.9882   -1.7858 O   0  0  0  0  0
    4.2183   -0.8513   -0.2657 H   0  0  0  0  0
    2.4696   -0.8729   -0.4319 H   0  0  0  0  0
    3.2445   -1.9026    0.7898 H   0  0  0  0  0
    3.9273    0.1059    2.0941 H   0  0  0  0  0
    2.1899    0.1413    1.8114 H   0  0  0  0  0
    3.3903    3.6335   -0.2918 H   0  0  0  0  0
    4.4180    2.5367   -2.2270 H   0  0  0  0  0
    6.0296    2.7136   -1.5488 H   0  0  0  0  0
    5.7151    4.4661   -3.2019 H   0  0  0  0  0
    4.1802    4.9535   -2.4871 H   0  0  0  0  0
    6.9536    5.2203   -1.2079 H   0  0  0  0  0
    5.9356    6.5109   -1.8530 H   0  0  0  0  0
    6.2136    4.0008    0.8559 H   0  0  0  0  0
    4.6819    4.4445    1.6046 H   0  0  0  0  0
    6.9614    6.4224    0.9475 H   0  0  0  0  0
    5.4487    6.6190    1.8325 H   0  0  0  0  0
    4.6423   11.0080   -0.3049 H   0  0  0  0  0
    5.1440   10.3077   -1.8344 H   0  0  0  0  0
    6.7336   11.4236    1.3611 H   0  0  0  0  0
    6.0899   12.8116    0.4396 H   0  0  0  0  0
    7.8395   12.5044    0.4865 H   0  0  0  0  0
    7.3284    9.1108   -2.4244 H   0  0  0  0  0
    8.4514   10.0893   -3.3733 H   0  0  0  0  0
    6.7238   10.4721   -3.4312 H   0  0  0  0  0
   -1.0275    3.1050    1.3548 H   0  0  0  0  0
    1.2087    1.9124   -1.8126 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 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 12  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>
CHEMBL1201903

>  <PubChem CID>
14896502

>  <Formula>
C17H26N2O7

>  <Molecular Weight>
370.402000

>  <IUPAC Name>
ethyl 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-3-carboxylate;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)C1CCCN(C1)CC#CCN(C)C(=O)C.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCOC(=O)C1CCCN(C1)CC#CCN(C)C(=O)C.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C15H24N2O3.C2H2O4/c1-4-20-15(19)14-8-7-11-17(12-14)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>
IZFVINZERXBCMB-UHFFFAOYSA-N

