
 CHEMBL1202058

 47 47  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.8923    0.1809    0.3006 N   0  0  0  0  0
    3.8305   -0.8951   -0.1354 C   0  0  0  0  0
    4.5678   -1.4539    1.0073 C   0  0  0  0  0
    5.2055   -1.8541    1.9426 C   0  0  0  0  0
    6.0288   -2.2370    3.1031 C   0  0  0  0  0
    5.7330   -1.3777    4.2540 N   0  0  0  0  0
    4.4149   -1.6426    4.8385 C   0  0  0  0  0
    4.4993   -0.9665    6.1979 C   0  0  0  0  0
    5.9804   -0.9780    6.5558 C   0  0  0  0  0
    6.6778   -1.5959    5.3524 C   0  0  0  0  0
    3.3219    1.5311    0.3723 C   0  0  0  0  0
    2.5023    2.4458    0.2771 O   0  0  0  0  0
    4.7376    1.9077    0.5581 C   0  0  0  0  0
    5.2933    2.8518   -0.3122 C   0  0  0  0  0
    6.5959    3.2987   -0.1007 C   0  0  0  0  0
    7.3496    2.8115    0.9674 C   0  0  0  0  0
    6.7813    1.8996    1.8563 C   0  0  0  0  0
    5.4640    1.4753    1.6694 C   0  0  0  0  0
    7.2753    4.4805   -1.1514 Cl  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    1.4031   -0.9289   -1.2726 O   0  0  0  0  0
   -0.9423    0.4175    0.0040 C   0  0  0  0  0
   -1.6797    0.4434    0.9669 O   0  0  0  0  0
   -1.4058    0.6527   -1.2337 O   0  0  0  0  0
    1.1881   -0.7291    1.6560 O   0  0  0  0  0
    0.6661    1.0937    1.0504 H   0  0  0  0  0
    0.2785   -1.3746    0.1323 H   0  0  0  0  0
    0.8663    0.9245   -1.2379 H   0  0  0  0  0
    4.5148   -0.4823   -0.8835 H   0  0  0  0  0
    3.2861   -1.7220   -0.5954 H   0  0  0  0  0
    7.0818   -2.1057    2.8217 H   0  0  0  0  0
    5.8914   -3.2975    3.3425 H   0  0  0  0  0
    4.2374   -2.7175    4.9700 H   0  0  0  0  0
    3.5998   -1.2232    4.2399 H   0  0  0  0  0
    4.1407    0.0678    6.1394 H   0  0  0  0  0
    3.8953   -1.4891    6.9466 H   0  0  0  0  0
    6.3294    0.0460    6.7314 H   0  0  0  0  0
    6.1700   -1.5574    7.4654 H   0  0  0  0  0
    7.6445   -1.1178    5.1622 H   0  0  0  0  0
    6.8484   -2.6647    5.5350 H   0  0  0  0  0
    4.7002    3.2544   -1.1303 H   0  0  0  0  0
    8.3672    3.1583    1.1275 H   0  0  0  0  0
    7.3497    1.5360    2.7091 H   0  0  0  0  0
    5.0077    0.8312    2.4158 H   0  0  0  0  0
   -2.3570    0.8464   -1.1053 H   0  0  0  0  0
    2.1730   -0.7964    1.7127 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 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 11 41  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 42  1  0  0  0
 16 17  2  0  0  0
 16 20  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
 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 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202058

>  <PubChem CID>
49859889

>  <Formula>
C18H21ClN2O5

>  <Molecular Weight>
380.825000

>  <IUPAC Name>
3-chloro-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)Cl.C(=O)(C(=O)O)O

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

>  <InChI Std. ID>
InChI=1S/C16H19ClN2O.C2H2O4/c1-18(9-2-3-10-19-11-4-5-12-19)16(20)14-7-6-8-15(17)13-14;3-1(4)2(5)6/h6-8,13H,4-5,9-12H2,1H3;(H,3,4)(H,5,6)

>  <InChI Key>
BZRFXAHRSLPWPO-UHFFFAOYSA-N

