
 CHEMBL1202052

 67 67  0  0  0  0  0  0  0  0999 V2000
    5.1871   -0.1194   -2.9786 C   0  0  0  0  0
    4.8953    1.3425   -3.3298 C   0  0  0  0  0
    5.8966    1.8162   -4.3939 C   0  0  0  0  0
    3.4791    1.5144   -3.8918 C   0  0  0  0  0
    5.1735    2.1615   -2.1651 O   0  0  0  0  0
    4.3330    2.1900   -1.1059 C   0  0  0  0  0
    3.2033    1.7259   -1.0635 O   0  0  0  0  0
    4.8858    2.7885   -0.0113 N   0  0  0  0  0
    6.2779    3.1490    0.1391 C   0  0  0  0  0
    6.5153    4.6225   -0.1658 C   0  0  0  0  0
    8.0066    4.9535   -0.1161 C   0  0  0  0  0
    8.2477    6.4527   -0.2796 C   0  0  0  0  0
    9.7412    6.7779   -0.2664 C   0  0  0  0  0
    9.9741    8.2869   -0.3061 C   0  0  0  0  0
   11.4631    8.6190   -0.2835 C   0  0  0  0  0
   11.6787   10.1067   -0.0710 C   0  0  0  0  0
   11.8541   10.8336   -1.0519 O   0  0  0  0  0
   11.6172   10.6053    1.2244 N   0  0  0  0  0
   11.8649   12.0237    1.4290 C   0  0  0  0  0
   11.6087    9.7754    2.4252 C   0  0  0  0  0
   12.9666    9.3516    2.7815 C   0  0  0  0  0
   14.0786    8.9821    3.0526 C   0  0  0  0  0
   15.4385    8.5112    3.3546 C   0  0  0  0  0
   15.4507    7.5938    4.4948 N   0  0  0  0  0
   14.7629    6.3278    4.2312 C   0  0  0  0  0
   15.2328    5.4513    5.3810 C   0  0  0  0  0
   16.6223    5.9717    5.7290 C   0  0  0  0  0
   16.8157    7.2070    4.8602 C   0  0  0  0  0
    4.5296   -0.4738   -2.1776 H   0  0  0  0  0
    6.2128   -0.2309   -2.6073 H   0  0  0  0  0
    5.0592   -0.7764   -3.8448 H   0  0  0  0  0
    6.9273    1.7306   -4.0309 H   0  0  0  0  0
    5.7384    2.8756   -4.6284 H   0  0  0  0  0
    5.8078    1.2403   -5.3212 H   0  0  0  0  0
    2.7290    1.0136   -3.2721 H   0  0  0  0  0
    3.3946    1.0763   -4.8927 H   0  0  0  0  0
    3.2031    2.5725   -3.9482 H   0  0  0  0  0
    4.2693    2.8336    0.7884 H   0  0  0  0  0
    6.8954    2.5136   -0.5048 H   0  0  0  0  0
    6.5510    2.9302    1.1774 H   0  0  0  0  0
    5.9682    5.2358    0.5611 H   0  0  0  0  0
    6.1148    4.8737   -1.1555 H   0  0  0  0  0
    8.5292    4.4047   -0.9092 H   0  0  0  0  0
    8.4288    4.6187    0.8395 H   0  0  0  0  0
    7.7463    6.9904    0.5344 H   0  0  0  0  0
    7.8040    6.8015   -1.2198 H   0  0  0  0  0
   10.2302    6.3031   -1.1257 H   0  0  0  0  0
   10.2007    6.3617    0.6386 H   0  0  0  0  0
    9.4602    8.7581    0.5399 H   0  0  0  0  0
    9.5226    8.7110   -1.2118 H   0  0  0  0  0
   11.9217    8.3433   -1.2414 H   0  0  0  0  0
   11.9990    8.0417    0.4750 H   0  0  0  0  0
   11.7413   12.5977    0.5067 H   0  0  0  0  0
   12.8877   12.1578    1.7931 H   0  0  0  0  0
   11.1574   12.4068    2.1704 H   0  0  0  0  0
   10.9781    8.8949    2.2683 H   0  0  0  0  0
   11.1505   10.3421    3.2422 H   0  0  0  0  0
   16.0560    9.3869    3.5905 H   0  0  0  0  0
   15.8748    8.0439    2.4627 H   0  0  0  0  0
   15.0720    5.8873    3.2746 H   0  0  0  0  0
   13.6731    6.4298    4.2358 H   0  0  0  0  0
   14.5695    5.5648    6.2471 H   0  0  0  0  0
   15.2481    4.3919    5.1069 H   0  0  0  0  0
   16.6727    6.2245    6.7940 H   0  0  0  0  0
   17.3932    5.2213    5.5242 H   0  0  0  0  0
   17.3364    8.0025    5.4025 H   0  0  0  0  0
   17.4120    6.9420    3.9772 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  4 37  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 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  3  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 27 65  1  0  0  0
 28 66  1  0  0  0
 28 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202052

>  <PubChem CID>
578009

>  <Formula>
C22H39N3O3

>  <Molecular Weight>
393.572000

>  <IUPAC Name>
tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)OC(=O)NCCCCCCCC(=O)N(C)CC#CCN1CCCC1

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NCCCCCCCC(=O)N(C)CC#CCN1CCCC1

>  <InChI Std. ID>
InChI=1S/C22H39N3O3/c1-22(2,3)28-21(27)23-15-9-7-5-6-8-14-20(26)24(4)16-10-11-17-25-18-12-13-19-25/h5-9,12-19H2,1-4H3,(H,23,27)

>  <InChI Key>
AAZZRQOLTDMXGV-UHFFFAOYSA-N

