
 CHEMBL1202052

 75 74  0  0  0  0  0  0  0  0999 V2000
   15.1110   10.2734   -0.2887 C   0  0  0  0  0
   14.0264    9.7351   -1.2238 C   0  0  0  0  0
   12.6265   10.1482   -0.7669 C   0  0  0  0  0
   14.2522   10.3006   -2.6344 C   0  0  0  0  0
   14.1298    8.2973   -1.3808 O   0  0  0  0  0
   13.9027    7.4699   -0.3361 C   0  0  0  0  0
   13.6701    7.8019    0.8147 O   0  0  0  0  0
   13.9195    6.1876   -0.7958 N   0  0  0  0  0
   13.4584    5.0679   -0.0083 C   0  0  0  0  0
   11.9473    5.0985    0.2398 C   0  0  0  0  0
   11.1295    5.0980   -1.0568 C   0  0  0  0  0
    9.6156    5.1737   -0.8260 C   0  0  0  0  0
    9.1177    6.4195   -0.0853 C   0  0  0  0  0
    9.3976    7.7358   -0.8165 C   0  0  0  0  0
    8.9766    8.9275    0.0467 C   0  0  0  0  0
    9.2217   10.2713   -0.6265 C   0  0  0  0  0
    9.3143   10.3673   -1.8501 O   0  0  0  0  0
    9.3244   11.3735    0.2141 N   0  0  0  0  0
    9.0058   11.3408    1.6356 C   0  0  0  0  0
    9.7092   12.6527   -0.3724 C   0  0  0  0  0
   10.5736   13.4391    0.5287 C   0  0  0  0  0
   11.2086   14.0666    1.3348 C   0  0  0  0  0
   11.9080   14.8291    2.3837 C   0  0  0  0  0
   11.4876   16.2246    2.4984 N   0  0  0  0  0
   11.7668   17.0373    1.3192 C   0  0  0  0  0
   11.0009   18.3171    1.6121 C   0  0  0  0  0
    9.8388   17.8924    2.5036 C   0  0  0  0  0
   10.0731   16.4177    2.8055 C   0  0  0  0  0
   -2.2883    0.4483   -2.2826 C   0  0  0  0  0
   -2.1289   -0.7448   -2.1143 O   0  0  0  0  0
   -3.4248    1.3060   -1.6468 C   0  0  0  0  0
   -3.5783    2.5009   -1.8069 O   0  0  0  0  0
   -4.2508    0.5826   -0.8781 O   0  0  0  0  0
   -1.4704    1.1691   -3.0621 O   0  0  0  0  0
   16.1018    9.9302   -0.6055 H   0  0  0  0  0
   14.9719    9.9258    0.7393 H   0  0  0  0  0
   15.1105   11.3686   -0.2694 H   0  0  0  0  0
   12.4012    9.8139    0.2500 H   0  0  0  0  0
   11.8752    9.6998   -1.4229 H   0  0  0  0  0
   12.5047   11.2357   -0.7895 H   0  0  0  0  0
   15.2331   10.0044   -3.0225 H   0  0  0  0  0
   14.1867   11.3936   -2.6498 H   0  0  0  0  0
   13.5091    9.9015   -3.3357 H   0  0  0  0  0
   14.0201    6.0943   -1.7966 H   0  0  0  0  0
   13.9858    5.0848    0.9520 H   0  0  0  0  0
   13.7447    4.1539   -0.5388 H   0  0  0  0  0
   11.7061    5.9842    0.8360 H   0  0  0  0  0
   11.6712    4.2254    0.8432 H   0  0  0  0  0
   11.3480    4.1762   -1.6105 H   0  0  0  0  0
   11.4384    5.9233   -1.7068 H   0  0  0  0  0
    9.3012    4.2881   -0.2600 H   0  0  0  0  0
    9.1121    5.1149   -1.7987 H   0  0  0  0  0
    9.5499    6.4512    0.9211 H   0  0  0  0  0
    8.0338    6.3229    0.0560 H   0  0  0  0  0
    8.8652    7.7490   -1.7749 H   0  0  0  0  0
   10.4644    7.8277   -1.0438 H   0  0  0  0  0
    9.5484    8.8832    0.9798 H   0  0  0  0  0
    7.9081    8.8600    0.2794 H   0  0  0  0  0
    8.3290   10.5206    1.8807 H   0  0  0  0  0
    8.5162   12.2744    1.9292 H   0  0  0  0  0
    9.9370   11.2143    2.1968 H   0  0  0  0  0
    8.7865   13.2078   -0.5739 H   0  0  0  0  0
   10.2186   12.5080   -1.3323 H   0  0  0  0  0
   11.7490   14.3347    3.3494 H   0  0  0  0  0
   12.9894   14.7908    2.2069 H   0  0  0  0  0
   12.8372   17.2316    1.1980 H   0  0  0  0  0
   11.3859   16.5856    0.3958 H   0  0  0  0  0
   11.6356   19.0319    2.1492 H   0  0  0  0  0
   10.6542   18.8008    0.6934 H   0  0  0  0  0
    9.8322   18.4893    3.4225 H   0  0  0  0  0
    8.8774   18.0411    2.0002 H   0  0  0  0  0
    9.8466   16.1831    3.8506 H   0  0  0  0  0
    9.4134   15.8166    2.1690 H   0  0  0  0  0
   -4.9065    1.2292   -0.5468 H   0  0  0  0  0
   -0.8147    0.5227   -3.3938 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  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 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 15 58  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 59  1  0  0  0
 19 60  1  0  0  0
 19 61  1  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 20 63  1  0  0  0
 21 22  3  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 23 65  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 66  1  0  0  0
 25 67  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 26 69  1  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 27 71  1  0  0  0
 28 72  1  0  0  0
 28 73  1  0  0  0
 29 34  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 74  1  0  0  0
 34 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202052

>  <PubChem CID>
49859883

>  <Formula>
C24H41N3O7

>  <Molecular Weight>
483.606000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C22H39N3O3.C2H2O4/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;3-1(4)2(5)6/h5-9,12-19H2,1-4H3,(H,23,27);(H,3,4)(H,5,6)

>  <InChI Key>
GLAHQGOSHONWMZ-UHFFFAOYSA-N

