
 CHEMBL1201906

 57 57  0  0  0  0  0  0  0  0999 V2000
    2.6042   -0.0316    3.2419 C   0  0  0  0  0
    3.7854    0.0642    2.3204 C   0  0  0  0  0
    4.8903    0.8612    2.6508 C   0  0  0  0  0
    5.9842    0.9485    1.7878 C   0  0  0  0  0
    5.9712    0.2326    0.5885 C   0  0  0  0  0
    4.8676   -0.5489    0.2351 C   0  0  0  0  0
    3.7778   -0.6319    1.1034 C   0  0  0  0  0
    7.3498    0.3624   -0.5251 S   0  0  0  0  0
    6.8696    0.0311   -1.8534 O   0  0  0  0  0
    8.0015    1.6326   -0.2732 O   0  0  0  0  0
    8.3442   -0.8303   -0.0384 O   0  0  0  0  0
    9.5422   -1.0263   -0.7689 C   0  0  0  0  0
   10.6772   -0.1786   -0.2133 C   0  0  0  0  0
   11.9010   -1.0381   -0.4604 C   0  0  0  0  0
   11.4157   -2.3719   -0.0989 N   0  0  0  0  0
   10.0469   -2.4703   -0.6310 C   0  0  0  0  0
   12.2737   -3.4600   -0.5694 C   0  0  0  0  0
   13.6267   -3.3806    0.0028 C   0  0  0  0  0
   14.7330   -3.2829    0.4630 C   0  0  0  0  0
   16.0762   -3.1344    1.0399 C   0  0  0  0  0
   16.8424   -2.1059    0.3427 N   0  0  0  0  0
   17.3457   -2.4432   -0.9811 C   0  0  0  0  0
   16.8370   -0.8211    0.8685 C   0  0  0  0  0
   16.3245   -0.5430    1.9528 O   0  0  0  0  0
   17.5200    0.2566    0.0641 C   0  0  0  0  0
   -0.0174    0.3820   -0.3627 C   0  0  0  0  0
   -0.0625   -0.8119   -0.5781 O   0  0  0  0  0
    0.5060    1.4442   -1.3621 C   0  0  0  0  0
    0.5265    2.6268   -1.0628 O   0  0  0  0  0
    0.9154    0.9676   -2.5360 O   0  0  0  0  0
   -0.4076    0.9811    0.7844 O   0  0  0  0  0
    2.8173    0.4256    4.2138 H   0  0  0  0  0
    2.3464   -1.0806    3.4202 H   0  0  0  0  0
    1.7436    0.4822    2.8033 H   0  0  0  0  0
    4.9075    1.4172    3.5861 H   0  0  0  0  0
    6.8350    1.5708    2.0576 H   0  0  0  0  0
    4.8473   -1.0962   -0.7048 H   0  0  0  0  0
    2.9215   -1.2476    0.8298 H   0  0  0  0  0
    9.3928   -0.8067   -1.8342 H   0  0  0  0  0
   10.5363    0.0150    0.8577 H   0  0  0  0  0
   10.7481    0.7899   -0.7178 H   0  0  0  0  0
   12.1971   -0.9835   -1.5158 H   0  0  0  0  0
   12.7397   -0.7130    0.1630 H   0  0  0  0  0
   10.0313   -2.9420   -1.6218 H   0  0  0  0  0
    9.4200   -3.0688    0.0385 H   0  0  0  0  0
   12.3416   -3.4622   -1.6646 H   0  0  0  0  0
   11.8307   -4.4189   -0.2731 H   0  0  0  0  0
   16.6309   -4.0770    0.9724 H   0  0  0  0  0
   15.9957   -2.8913    2.1047 H   0  0  0  0  0
   17.7536   -3.4582   -0.9690 H   0  0  0  0  0
   18.1391   -1.7629   -1.2969 H   0  0  0  0  0
   16.5224   -2.3843   -1.6987 H   0  0  0  0  0
   17.1162    0.2966   -0.9508 H   0  0  0  0  0
   18.5986    0.0799    0.0450 H   0  0  0  0  0
   17.3380    1.2281    0.5344 H   0  0  0  0  0
    1.2255    1.7386   -3.0526 H   0  0  0  0  0
   -0.2669    1.9538    0.7173 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  3  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 31  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201906

>  <PubChem CID>
14896486

>  <Formula>
C20H26N2O8S

>  <Molecular Weight>
454.494000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OC2CCN(C2)CC#CCN(C)C(=O)C.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OC2CCN(C2)CC#CCN(C)C(=O)C.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C18H24N2O4S.C2H2O4/c1-15-6-8-18(9-7-15)25(22,23)24-17-10-13-20(14-17)12-5-4-11-19(3)16(2)21;3-1(4)2(5)6/h6-9,17H,10-14H2,1-3H3;(H,3,4)(H,5,6)

>  <InChI Key>
SECBSLSWCBAVON-UHFFFAOYSA-N

