
 CHEMBL1202040

 49 48  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    1.5261   -1.7060   -0.7191 N   0  0  0  0  0
    1.1074   -2.9430    0.0047 C   0  0  0  0  0
    2.1957   -3.9299    0.0608 C   0  0  0  0  0
    3.0777   -4.7475    0.0051 C   0  0  0  0  0
    4.1327   -5.7570   -0.1828 C   0  0  0  0  0
    5.4570   -5.1477   -0.3078 N   0  0  0  0  0
    5.6261   -4.3357   -1.5199 C   0  0  0  0  0
    7.1202   -4.3813   -1.8319 C   0  0  0  0  0
    7.7080   -5.3481   -0.8171 C   0  0  0  0  0
    6.5116   -6.1630   -0.3677 C   0  0  0  0  0
    1.7714   -1.7120   -2.1084 C   0  0  0  0  0
    1.7899   -0.6482   -2.7288 O   0  0  0  0  0
    2.0468   -3.0366   -2.7880 C   0  0  0  0  0
    2.2679   -2.9248   -4.2893 C   0  0  0  0  0
    2.7193   -4.2612   -4.8188 C   0  0  0  0  0
    3.8408   -4.4896   -5.2503 O   0  0  0  0  0
    1.7180   -5.1784   -4.7072 O   0  0  0  0  0
    2.0776   -6.4989   -5.1166 C   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
   -0.3343   -0.7917    0.4896 O   0  0  0  0  0
    0.8523    1.9537    0.3147 C   0  0  0  0  0
    1.6795    2.6659    0.8472 O   0  0  0  0  0
   -0.3185    2.4518   -0.1112 O   0  0  0  0  0
    2.5474   -0.3272    0.9002 O   0  0  0  0  0
    2.1452    0.7552   -0.7260 H   0  0  0  0  0
    0.8400    0.1827    1.5390 H   0  0  0  0  0
   -0.0987    0.3770   -1.0269 H   0  0  0  0  0
    0.2191   -3.3458   -0.4911 H   0  0  0  0  0
    0.8533   -2.6810    1.0361 H   0  0  0  0  0
    3.8992   -6.3719   -1.0619 H   0  0  0  0  0
    4.1206   -6.4277    0.6853 H   0  0  0  0  0
    5.2969   -3.3054   -1.3495 H   0  0  0  0  0
    5.0698   -4.7401   -2.3742 H   0  0  0  0  0
    7.2793   -4.7550   -2.8501 H   0  0  0  0  0
    7.5904   -3.3957   -1.7560 H   0  0  0  0  0
    8.5017   -5.9673   -1.2454 H   0  0  0  0  0
    8.1300   -4.7902    0.0279 H   0  0  0  0  0
    6.2865   -6.9430   -1.1066 H   0  0  0  0  0
    6.6869   -6.6344    0.6042 H   0  0  0  0  0
    1.2165   -3.7222   -2.5930 H   0  0  0  0  0
    2.9625   -3.4452   -2.3573 H   0  0  0  0  0
    3.0482   -2.1887   -4.5166 H   0  0  0  0  0
    1.3633   -2.6076   -4.8181 H   0  0  0  0  0
    2.2164   -6.5322   -6.2010 H   0  0  0  0  0
    1.2563   -7.1699   -4.8486 H   0  0  0  0  0
    2.9793   -6.8395   -4.5974 H   0  0  0  0  0
   -0.2679    3.4068    0.1052 H   0  0  0  0  0
    2.7553   -1.2474    0.6050 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 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  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 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  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  2  0  0  0
 18 19  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 25  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202040

>  <PubChem CID>
49859871

>  <Formula>
C16H24N2O7

>  <Molecular Weight>
356.375000

>  <IUPAC Name>
methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(CC#CCN1CCCC1)C(=O)CCC(=O)OC.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CN(CC#CCN1CCCC1)C(=O)CCC(=O)OC.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C14H22N2O3.C2H2O4/c1-15(13(17)7-8-14(18)19-2)9-3-4-10-16-11-5-6-12-16;3-1(4)2(5)6/h5-12H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
HRULKRUVBYERLE-UHFFFAOYSA-N

