
 CHEMBL1202057

 47 47  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.0548   -1.1590   -1.1198 N   0  0  0  0  0
    1.7760   -2.6272   -1.1719 C   0  0  0  0  0
    2.6250   -3.3187   -0.1920 C   0  0  0  0  0
    3.3962   -3.7926    0.5995 C   0  0  0  0  0
    4.3871   -4.2947    1.5632 C   0  0  0  0  0
    5.6373   -3.5307    1.4962 N   0  0  0  0  0
    5.4951   -2.1335    1.9209 C   0  0  0  0  0
    6.9370   -1.7054    2.1207 C   0  0  0  0  0
    7.6296   -2.9508    2.6528 C   0  0  0  0  0
    6.6573   -4.0958    2.3874 C   0  0  0  0  0
    2.7877   -0.5039   -2.1382 C   0  0  0  0  0
    2.7206    0.7224   -2.2427 O   0  0  0  0  0
    3.6281   -1.2348   -3.1204 C   0  0  0  0  0
    3.5879   -0.8056   -4.4541 C   0  0  0  0  0
    4.3620   -1.4421   -5.4254 C   0  0  0  0  0
    5.1835   -2.5104   -5.0686 C   0  0  0  0  0
    5.2595   -2.9156   -3.7369 C   0  0  0  0  0
    4.5048   -2.2621   -2.7588 C   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
   -0.1949   -1.0881   -0.1838 O   0  0  0  0  0
    0.3289    1.6237    0.9176 C   0  0  0  0  0
    0.8549    2.2125    1.8432 O   0  0  0  0  0
   -0.8570    2.0294    0.4319 O   0  0  0  0  0
    2.3632   -0.4227    1.1288 O   0  0  0  0  0
    2.0483    1.1438   -0.0433 H   0  0  0  0  0
    0.5007   -0.4707    1.3998 H   0  0  0  0  0
    0.0764    0.5998   -1.0910 H   0  0  0  0  0
    1.9781   -3.0039   -2.1779 H   0  0  0  0  0
    0.7226   -2.8444   -0.9930 H   0  0  0  0  0
    4.5967   -5.3441    1.3225 H   0  0  0  0  0
    3.9629   -4.2754    2.5772 H   0  0  0  0  0
    4.9385   -2.0456    2.8628 H   0  0  0  0  0
    5.0120   -1.5132    1.1598 H   0  0  0  0  0
    7.3857   -1.4145    1.1627 H   0  0  0  0  0
    7.0275   -0.8571    2.8055 H   0  0  0  0  0
    8.5892   -3.1042    2.1465 H   0  0  0  0  0
    7.8264   -2.8566    3.7266 H   0  0  0  0  0
    7.1628   -4.9486    1.9244 H   0  0  0  0  0
    6.2282   -4.4280    3.3412 H   0  0  0  0  0
    2.9574    0.0352   -4.7387 H   0  0  0  0  0
    4.3284   -1.1015   -6.4577 H   0  0  0  0  0
    5.7802   -3.0137   -5.8255 H   0  0  0  0  0
    5.9196   -3.7331   -3.4544 H   0  0  0  0  0
    4.6322   -2.5561   -1.7226 H   0  0  0  0  0
   -1.0857    2.8151    0.9715 H   0  0  0  0  0
    2.8068   -1.1337    0.6083 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  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 20 25  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
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 22 23  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202057

>  <PubChem CID>
49859888

>  <Formula>
C18H22N2O5

>  <Molecular Weight>
346.383000

>  <IUPAC Name>
N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CC#CCN1CCCC1)C(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CN(CC#CCN1CCCC1)C(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C16H20N2O.C2H2O4/c1-17(16(19)15-9-3-2-4-10-15)11-5-6-12-18-13-7-8-14-18;3-1(4)2(5)6/h2-4,9-10H,7-8,11-14H2,1H3;(H,3,4)(H,5,6)

>  <InChI Key>
HDXVUCMTXSGDIV-UHFFFAOYSA-N

