
 CHEMBL1202054

 76 75  0  0  0  0  0  0  0  0999 V2000
    1.5036   12.4038    2.4745 C   0  0  0  0  0
    1.1957   10.9838    1.9926 C   0  0  0  0  0
    0.7917   10.0600    3.1501 C   0  0  0  0  0
    0.0345   11.0345    0.9884 C   0  0  0  0  0
    2.3055   10.4346    1.2388 O   0  0  0  0  0
    3.4449   10.0782    1.8689 C   0  0  0  0  0
    3.7275   10.2909    3.0374 O   0  0  0  0  0
    4.2103    9.3512    1.0153 N   0  0  0  0  0
    5.2647    8.5065    1.5182 C   0  0  0  0  0
    5.9800    7.7996    0.3715 C   0  0  0  0  0
    5.4966    7.7023   -0.7536 O   0  0  0  0  0
    7.1962    7.2651    0.7350 N   0  0  0  0  0
    8.0574    6.5865   -0.2112 C   0  0  0  0  0
    9.5306    6.8300    0.1090 C   0  0  0  0  0
    9.8996    8.3145    0.0274 C   0  0  0  0  0
   11.3730    8.5461    0.3587 C   0  0  0  0  0
   11.7125   10.0376    0.3311 C   0  0  0  0  0
   13.1493   10.3127    0.7492 C   0  0  0  0  0
   13.8881    9.3996    1.1198 O   0  0  0  0  0
   13.5651   11.6401    0.7186 N   0  0  0  0  0
   12.7782   12.7385    0.1743 C   0  0  0  0  0
   14.9784   11.9102    0.9674 C   0  0  0  0  0
   15.7358   11.9379   -0.2920 C   0  0  0  0  0
   16.3108   11.9588   -1.3426 C   0  0  0  0  0
   16.9634   11.9974   -2.6597 C   0  0  0  0  0
   16.0103   12.3496   -3.7099 N   0  0  0  0  0
   15.4870   13.7117   -3.5890 C   0  0  0  0  0
   14.8405   13.9416   -4.9461 C   0  0  0  0  0
   15.6108   13.0440   -5.9082 C   0  0  0  0  0
   16.6146   12.2981   -5.0408 C   0  0  0  0  0
   -1.3370    0.3262   -0.0600 C   0  0  0  0  0
   -1.2576   -0.3909    0.9168 O   0  0  0  0  0
   -0.8661    1.8020   -0.1114 C   0  0  0  0  0
   -1.1197    2.5067   -1.0725 O   0  0  0  0  0
   -0.1338    2.2004    0.9279 O   0  0  0  0  0
   -1.8386   -0.0399   -1.2581 O   0  0  0  0  0
    1.7935   13.0459    1.6351 H   0  0  0  0  0
    2.3378   12.4219    3.1822 H   0  0  0  0  0
    0.6348   12.8517    2.9687 H   0  0  0  0  0
    1.5127   10.0957    3.9731 H   0  0  0  0  0
    0.7435    9.0172    2.8166 H   0  0  0  0  0
   -0.1811   10.3405    3.5671 H   0  0  0  0  0
    0.2739   11.6934    0.1458 H   0  0  0  0  0
   -0.8909   11.3897    1.4536 H   0  0  0  0  0
   -0.1505   10.0418    0.5610 H   0  0  0  0  0
    3.8142    9.1412    0.1070 H   0  0  0  0  0
    4.8184    7.7515    2.1744 H   0  0  0  0  0
    5.9684    9.1157    2.0946 H   0  0  0  0  0
    7.4461    7.2346    1.7162 H   0  0  0  0  0
    7.8258    6.9146   -1.2304 H   0  0  0  0  0
    7.8306    5.5174   -0.1425 H   0  0  0  0  0
   10.1471    6.2583   -0.5945 H   0  0  0  0  0
    9.7538    6.4533    1.1151 H   0  0  0  0  0
    9.2844    8.8902    0.7296 H   0  0  0  0  0
    9.6813    8.6944   -0.9779 H   0  0  0  0  0
   12.0056    8.0085   -0.3580 H   0  0  0  0  0
   11.5948    8.1334    1.3508 H   0  0  0  0  0
   11.0499   10.5690    1.0240 H   0  0  0  0  0
   11.5567   10.4216   -0.6829 H   0  0  0  0  0
   11.7066   12.5367    0.2109 H   0  0  0  0  0
   13.0683   12.9041   -0.8671 H   0  0  0  0  0
   12.9718   13.6429    0.7586 H   0  0  0  0  0
   15.3970   11.1535    1.6405 H   0  0  0  0  0
   15.0546   12.8732    1.4875 H   0  0  0  0  0
   17.3786   11.0016   -2.8653 H   0  0  0  0  0
   17.8116   12.6974   -2.6360 H   0  0  0  0  0
   16.2894   14.4428   -3.4285 H   0  0  0  0  0
   14.7527   13.8140   -2.7839 H   0  0  0  0  0
   13.7854   13.6429   -4.9265 H   0  0  0  0  0
   14.8859   14.9942   -5.2425 H   0  0  0  0  0
   14.9217   12.3464   -6.3985 H   0  0  0  0  0
   16.1122   13.6260   -6.6883 H   0  0  0  0  0
   16.7620   11.2708   -5.3888 H   0  0  0  0  0
   17.5820   12.8171   -5.0671 H   0  0  0  0  0
    0.1219    3.1276    0.7399 H   0  0  0  0  0
   -1.8127    0.7220   -1.8827 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 16 57  1  0  0  0
 17 18  1  0  0  0
 17 58  1  0  0  0
 17 59  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 22 64  1  0  0  0
 23 24  3  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 65  1  0  0  0
 25 66  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 67  1  0  0  0
 27 68  1  0  0  0
 28 29  1  0  0  0
 28 69  1  0  0  0
 28 70  1  0  0  0
 29 30  1  0  0  0
 29 71  1  0  0  0
 29 72  1  0  0  0
 30 73  1  0  0  0
 30 74  1  0  0  0
 31 36  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 75  1  0  0  0
 36 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202054

>  <PubChem CID>
49859885

>  <Formula>
C24H40N4O8

>  <Molecular Weight>
512.604000

>  <IUPAC Name>
tert-butyl N-[2-[[6-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-6-oxohexyl]amino]-2-oxoethyl]carbamate;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)OC(=O)NCC(=O)NCCCCCC(=O)N(C)CC#CCN1CCCC1.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NCC(=O)NCCCCCC(=O)N(C)CC#CCN1CCCC1.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H38N4O4.C2H2O4/c1-22(2,3)30-21(29)24-18-19(27)23-13-7-5-6-12-20(28)25(4)14-8-9-15-26-16-10-11-17-26;3-1(4)2(5)6/h5-7,10-18H2,1-4H3,(H,23,27)(H,24,29);(H,3,4)(H,5,6)

>  <InChI Key>
KUNDKPWRJUXNFL-UHFFFAOYSA-N

