
 CHEMBL435587

 57 59  0  0  0  0  0  0  0  0999 V2000
    2.0831   -4.5750    0.0060 C   0  0  0  0  0
    1.9997   -3.9433   -1.3694 C   0  0  0  0  0
    1.8111   -2.4616   -1.0652 C   0  0  0  0  0
    2.6078   -2.1984    0.2413 C   0  0  0  0  0
    2.9788   -3.6097    0.7649 C   0  0  0  0  0
    1.7374   -1.4547    1.2791 C   0  0  0  0  0
    1.5617    0.0332    0.9569 C   0  0  0  0  0
    2.8366    0.7360    0.7568 N   0  0  0  0  0
    3.6228    0.0960   -0.3056 C   0  0  0  0  0
    3.8929   -1.3897   -0.0395 C   0  0  0  0  0
    3.5776    0.8207    1.9514 N   0  0  0  0  0
    3.7877    2.0374    2.5894 C   0  0  0  0  0
    3.3477    3.1231    2.2193 O   0  0  0  0  0
    4.6394    1.8701    3.8695 C   0  0  0  0  0
    5.1610    3.2083    4.4146 C   0  0  0  0  0
    6.1906    3.8935    3.5117 C   0  0  0  0  0
    7.4790    3.1239    3.4058 C   0  0  0  0  0
    7.8121    2.1515    4.0596 O   0  0  0  0  0
    8.3014    3.6403    2.4734 O   0  0  0  0  0
    3.8103    1.2198    4.8927 N   0  0  0  0  0
    3.6692   -0.1511    4.9380 C   0  0  0  0  0
    4.1965   -0.8891    4.1105 O   0  0  0  0  0
    2.7781   -0.7039    5.9967 C   0  0  0  0  0
    2.2875   -2.0058    5.8356 C   0  0  0  0  0
    1.4445   -2.5529    6.8017 C   0  0  0  0  0
    1.0885   -1.8187    7.9321 C   0  0  0  0  0
    1.5902   -0.5291    8.1056 C   0  0  0  0  0
    2.4390    0.0268    7.1450 C   0  0  0  0  0
    0.7774   -4.3077    6.5779 Br  0  0  0  0  0
    2.4974   -5.5867   -0.0226 H   0  0  0  0  0
    1.0912   -4.6205    0.4702 H   0  0  0  0  0
    2.9363   -4.1002   -1.9178 H   0  0  0  0  0
    1.1805   -4.3524   -1.9672 H   0  0  0  0  0
    2.1409   -1.8483   -1.9096 H   0  0  0  0  0
    0.7418   -2.2634   -0.9225 H   0  0  0  0  0
    2.8531   -3.7167    1.8475 H   0  0  0  0  0
    4.0267   -3.8452    0.5389 H   0  0  0  0  0
    0.7494   -1.9258    1.3587 H   0  0  0  0  0
    2.1900   -1.5483    2.2740 H   0  0  0  0  0
    0.9497    0.1450    0.0529 H   0  0  0  0  0
    0.9930    0.5175    1.7607 H   0  0  0  0  0
    4.5764    0.6245   -0.4307 H   0  0  0  0  0
    3.0938    0.2157   -1.2590 H   0  0  0  0  0
    4.4271   -1.8140   -0.8991 H   0  0  0  0  0
    4.5761   -1.4805    0.8153 H   0  0  0  0  0
    3.8901   -0.0336    2.4246 H   0  0  0  0  0
    5.4776    1.2051    3.6336 H   0  0  0  0  0
    5.6078    3.0411    5.4039 H   0  0  0  0  0
    4.3206    3.8966    4.5724 H   0  0  0  0  0
    6.4320    4.8749    3.9354 H   0  0  0  0  0
    5.7851    4.0424    2.5066 H   0  0  0  0  0
    9.0923    3.0618    2.4966 H   0  0  0  0  0
    3.1080    1.7959    5.3388 H   0  0  0  0  0
    2.5640   -2.5872    4.9586 H   0  0  0  0  0
    0.4303   -2.2446    8.6856 H   0  0  0  0  0
    1.3267    0.0402    8.9942 H   0  0  0  0  0
    2.8421    1.0195    7.3243 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL435587

>  <PubChem CID>
44349325

>  <Formula>
C21H28BrN3O4

>  <Molecular Weight>
466.376000

>  <IUPAC Name>
5-(8-azaspiro[4.5]decan-8-ylamino)-4-[(3-bromobenzoyl)amino]-5-oxopentanoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC2(C1)CCN(CC2)NC(=O)C(CCC(=O)O)NC(=O)C3=CC(=CC=C3)Br

>  <Isomeric SMILES>
C1CCC2(C1)CCN(CC2)NC(=O)C(CCC(=O)O)NC(=O)C3=CC(=CC=C3)Br

>  <InChI Std. ID>
InChI=1S/C21H28BrN3O4/c22-16-5-3-4-15(14-16)19(28)23-17(6-7-18(26)27)20(29)24-25-12-10-21(11-13-25)8-1-2-9-21/h3-5,14,17H,1-2,6-13H2,(H,23,28)(H,24,29)(H,26,27)

>  <InChI Key>
BJIUFUQTJYXZAR-UHFFFAOYSA-N

