
 CHEMBL1202037

 73 72  0  0  0  0  0  0  0  0999 V2000
    7.2850    5.6418   -8.3848 C   0  0  0  0  0
    8.5392    6.2312   -7.7304 C   0  0  0  0  0
    9.4999    5.1389   -7.2410 C   0  0  0  0  0
    9.2775    7.0933   -8.7657 C   0  0  0  0  0
    8.1843    7.1487   -6.6631 O   0  0  0  0  0
    7.5933    6.6790   -5.5413 C   0  0  0  0  0
    7.2869    5.5189   -5.3182 O   0  0  0  0  0
    7.4250    7.7053   -4.6607 N   0  0  0  0  0
    6.9533    7.4772   -3.3108 C   0  0  0  0  0
    8.0657    6.9545   -2.4078 C   0  0  0  0  0
    7.5324    6.5952   -1.0383 C   0  0  0  0  0
    6.3374    6.4232   -0.8063 O   0  0  0  0  0
    8.4276    6.4107   -0.0228 N   0  0  0  0  0
    9.8122    6.8398    0.0292 C   0  0  0  0  0
    9.9362    8.3350    0.3198 C   0  0  0  0  0
    9.4009    8.7175    1.7025 C   0  0  0  0  0
    9.5407   10.2173    1.9072 C   0  0  0  0  0
   10.6771   10.7010    1.9258 O   0  0  0  0  0
    8.4075   11.0052    2.0372 N   0  0  0  0  0
    8.5904   12.4179    2.3440 C   0  0  0  0  0
    7.0399   10.5054    2.1583 C   0  0  0  0  0
    6.7186   10.1880    3.5521 C   0  0  0  0  0
    6.4391    9.9536    4.7021 C   0  0  0  0  0
    6.0920    9.6707    6.1016 C   0  0  0  0  0
    4.6516    9.4734    6.2719 N   0  0  0  0  0
    4.1410    8.2905    5.5750 C   0  0  0  0  0
    2.7675    8.1076    6.1987 C   0  0  0  0  0
    2.9087    8.6402    7.6191 C   0  0  0  0  0
    4.2979    9.2619    7.6780 C   0  0  0  0  0
   -0.4265   -0.9297   -0.2104 C   0  0  0  0  0
   -0.0856   -1.7062    0.6582 O   0  0  0  0  0
   -1.2796    0.3421    0.0267 C   0  0  0  0  0
   -1.5930    1.0692   -0.9015 O   0  0  0  0  0
   -1.6312    0.5643    1.2920 O   0  0  0  0  0
   -0.1251   -1.0454   -1.5225 O   0  0  0  0  0
    6.6095    6.4388   -8.7160 H   0  0  0  0  0
    6.7129    5.0207   -7.6890 H   0  0  0  0  0
    7.5411    5.0215   -9.2502 H   0  0  0  0  0
    9.0002    4.4098   -6.5961 H   0  0  0  0  0
   10.3160    5.5740   -6.6533 H   0  0  0  0  0
    9.9308    4.5812   -8.0792 H   0  0  0  0  0
    8.6290    7.8913   -9.1451 H   0  0  0  0  0
    9.6244    6.4971   -9.6165 H   0  0  0  0  0
   10.1447    7.5878   -8.3126 H   0  0  0  0  0
    7.7685    8.6098   -4.9514 H   0  0  0  0  0
    6.1142    6.7737   -3.3519 H   0  0  0  0  0
    6.5727    8.4323   -2.9322 H   0  0  0  0  0
    8.8480    7.7149   -2.3352 H   0  0  0  0  0
    8.5184    6.0516   -2.8344 H   0  0  0  0  0
    7.9836    6.1364    0.8462 H   0  0  0  0  0
   10.2951    6.6016   -0.9240 H   0  0  0  0  0
   10.3066    6.2528    0.8104 H   0  0  0  0  0
    9.4094    8.9179   -0.4451 H   0  0  0  0  0
   10.9945    8.6156    0.2486 H   0  0  0  0  0
    9.9940    8.2279    2.4844 H   0  0  0  0  0
    8.3812    8.3619    1.8366 H   0  0  0  0  0
    9.5967   12.7662    2.0972 H   0  0  0  0  0
    8.4198   12.5725    3.4137 H   0  0  0  0  0
    7.8714   13.0088    1.7688 H   0  0  0  0  0
    6.8924    9.6358    1.5135 H   0  0  0  0  0
    6.3581   11.2758    1.7787 H   0  0  0  0  0
    6.4101   10.5266    6.7104 H   0  0  0  0  0
    6.6588    8.7999    6.4541 H   0  0  0  0  0
    4.7612    7.4058    5.7669 H   0  0  0  0  0
    4.0629    8.4390    4.4934 H   0  0  0  0  0
    2.0183    8.6978    5.6570 H   0  0  0  0  0
    2.4469    7.0614    6.1817 H   0  0  0  0  0
    2.1304    9.3843    7.8215 H   0  0  0  0  0
    2.8069    7.8372    8.3569 H   0  0  0  0  0
    4.2950   10.1983    8.2449 H   0  0  0  0  0
    4.9877    8.5631    8.1690 H   0  0  0  0  0
   -2.1567    1.3894    1.2882 H   0  0  0  0  0
   -0.5108   -0.2915   -2.0253 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  4 44  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 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
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 11 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 15 54  1  0  0  0
 16 17  1  0  0  0
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 17 19  1  0  0  0
 17 18  2  0  0  0
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 21 22  1  0  0  0
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 22 23  3  0  0  0
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 24 25  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 27 67  1  0  0  0
 28 29  1  0  0  0
 28 68  1  0  0  0
 28 69  1  0  0  0
 29 70  1  0  0  0
 29 71  1  0  0  0
 30 35  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 72  1  0  0  0
 35 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202037

>  <PubChem CID>
49859868

>  <Formula>
C23H38N4O8

>  <Molecular Weight>
498.577000

>  <IUPAC Name>
tert-butyl N-[3-[[4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutyl]amino]-3-oxopropyl]carbamate;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C21H36N4O4.C2H2O4/c1-21(2,3)29-20(28)23-13-11-18(26)22-12-9-10-19(27)24(4)14-5-6-15-25-16-7-8-17-25;3-1(4)2(5)6/h7-17H2,1-4H3,(H,22,26)(H,23,28);(H,3,4)(H,5,6)

>  <InChI Key>
NFWKPBRVJWDIDO-UHFFFAOYSA-N

