
 CHEMBL1201905

 47 46  0  0  0  0  0  0  0  0999 V2000
    1.9111    0.7885   -2.6584 C   0  0  0  0  0
    2.5735    1.1058   -1.3408 C   0  0  0  0  0
    1.8941    1.5367   -0.4051 O   0  0  0  0  0
    3.9367    0.8598   -1.2417 N   0  0  0  0  0
    4.7863    0.4901   -2.3653 C   0  0  0  0  0
    4.6148    1.2094    0.0000 C   0  0  0  0  0
    5.0968    2.5706    0.0000 C   0  0  0  0  0
    5.4941    3.6925    0.0000 C   0  0  0  0  0
    5.9761    5.0536    0.0000 C   0  0  0  0  0
    4.8583    5.9968    0.0992 N   0  0  0  0  0
    4.0880    5.8645    1.3385 C   0  0  0  0  0
    3.2234    7.1080    1.3016 C   0  0  0  0  0
    4.1344    8.1841    0.7174 C   0  0  0  0  0
    5.2863    7.4020    0.0631 C   0  0  0  0  0
    3.4469    8.9685   -0.2477 O   0  0  0  0  0
    2.4024   10.0962    0.2919 S   0  0  0  0  0
    1.2184    9.4353    0.8038 O   0  0  0  0  0
    3.1355   11.0645    1.0763 O   0  0  0  0  0
    2.0116   10.8158   -1.2826 C   0  0  0  0  0
   -0.4323    0.0980    1.0290 C   0  0  0  0  0
   -0.7180   -1.0777    0.9023 O   0  0  0  0  0
   -1.1283    1.2425    0.2291 C   0  0  0  0  0
   -1.8338    1.1183   -0.7495 O   0  0  0  0  0
   -0.8612    2.4428    0.7835 O   0  0  0  0  0
    0.4705    0.5793    1.9074 O   0  0  0  0  0
    2.4267    1.2846   -3.4847 H   0  0  0  0  0
    0.8802    1.1556   -2.6424 H   0  0  0  0  0
    1.8906   -0.2942   -2.8099 H   0  0  0  0  0
    4.2278   -0.0343   -3.1428 H   0  0  0  0  0
    5.5833   -0.1739   -2.0171 H   0  0  0  0  0
    5.2235    1.3982   -2.7897 H   0  0  0  0  0
    5.4353    0.5005    0.1579 H   0  0  0  0  0
    3.9225    1.0657    0.8379 H   0  0  0  0  0
    6.5219    5.2420   -0.9322 H   0  0  0  0  0
    6.6867    5.2024    0.8225 H   0  0  0  0  0
    4.7343    5.8721    2.2251 H   0  0  0  0  0
    3.4654    4.9646    1.3585 H   0  0  0  0  0
    2.3458    6.9435    0.6641 H   0  0  0  0  0
    2.8647    7.3800    2.2995 H   0  0  0  0  0
    4.5409    8.8287    1.5063 H   0  0  0  0  0
    5.4869    7.7281   -0.9626 H   0  0  0  0  0
    6.1955    7.5451    0.6614 H   0  0  0  0  0
    2.9238   11.2288   -1.7176 H   0  0  0  0  0
    1.2820   11.6114   -1.1186 H   0  0  0  0  0
    1.5856   10.0457   -1.9280 H   0  0  0  0  0
   -1.3378    3.0749    0.2029 H   0  0  0  0  0
    0.6005    1.5380    1.7110 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  4  1  0  0  0
  2  3  2  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 43  1  0  0  0
 19 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
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201905

>  <PubChem CID>
14896488

>  <Formula>
C14H22N2O8S

>  <Molecular Weight>
378.396000

>  <IUPAC Name>
[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] methanesulfonate;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(=O)N(C)CC#CCN1CCC(C1)OS(=O)(=O)C.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)N(C)CC#CCN1CCC(C1)OS(=O)(=O)C.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C12H20N2O4S.C2H2O4/c1-11(15)13(2)7-4-5-8-14-9-6-12(10-14)18-19(3,16)17;3-1(4)2(5)6/h12H,6-10H2,1-3H3;(H,3,4)(H,5,6)

>  <InChI Key>
SZICEEMVNGVASZ-UHFFFAOYSA-N

