
 CHEMBL3963533

 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.9271    7.6516   -1.4595 C   0  0  0  0  0
   -0.7805    8.5930   -1.0784 C   0  0  0  0  0
   -0.5839    9.7068   -2.1157 C   0  0  0  0  0
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    1.0752    7.2072   -1.8621 C   0  0  0  0  0
    0.6609    7.1733   -3.0118 O   0  0  0  0  0
    2.2729    6.6383   -1.4566 N   0  0  0  0  0
    3.1583    6.0601   -2.4514 C   0  0  0  0  0
    3.8794    4.7817   -2.0146 C   0  0  0  0  0
    4.1849    4.6812   -0.5063 C   0  0  0  0  0
    4.0396    6.0347    0.2093 C   0  0  0  0  0
    2.7435    6.7691   -0.0865 C   0  0  0  0  0
    4.1811    5.8876    1.5560 F   0  0  0  0  0
    3.5469    3.5172    0.1954 N   0  0  0  0  0
    4.2659    2.9949    1.3536 C   0  0  0  0  0
    5.0943    1.7325    1.2628 C   0  0  0  0  0
    5.7749    3.0315    1.5178 C   0  0  0  0  0
    2.1642    3.2896   -0.0061 C   0  0  0  0  0
    1.5015    3.9696   -0.7917 O   0  0  0  0  0
    1.3905    2.2226    0.7036 C   0  0  0  0  0
    0.0106    2.4328    0.8664 C   0  0  0  0  0
   -0.8124    1.4590    1.4481 C   0  0  0  0  0
   -0.2782    0.2480    1.9001 C   0  0  0  0  0
    1.0932    0.0280    1.7164 C   0  0  0  0  0
    1.9080    0.9903    1.0969 C   0  0  0  0  0
   -1.1160   -0.7681    2.5226 C   0  0  0  0  0
   -0.8985   -1.9452    3.2074 C   0  0  0  0  0
   -2.0918   -2.5191    3.5695 N   0  0  0  0  0
   -2.9842   -1.6805    3.0955 C   0  0  0  0  0
   -2.4761   -0.5947    2.4524 O   0  0  0  0  0
   -2.0295    6.8454   -0.7248 H   0  0  0  0  0
   -1.7597    7.1720   -2.4287 H   0  0  0  0  0
   -2.8803    8.1887   -1.5171 H   0  0  0  0  0
   -0.4257    9.3099   -3.1227 H   0  0  0  0  0
    0.2967   10.3125   -1.8733 H   0  0  0  0  0
   -1.4579   10.3656   -2.1642 H   0  0  0  0  0
   -1.2401    8.4924    1.0548 H   0  0  0  0  0
   -2.0322    9.8458    0.2169 H   0  0  0  0  0
   -0.2977    9.9021    0.5993 H   0  0  0  0  0
    3.8986    6.8349   -2.6857 H   0  0  0  0  0
    2.6169    5.8601   -3.3831 H   0  0  0  0  0
    3.3391    3.8983   -2.3724 H   0  0  0  0  0
    4.8300    4.7512   -2.5660 H   0  0  0  0  0
    5.2541    4.4567   -0.4811 H   0  0  0  0  0
    4.8699    6.6738   -0.1183 H   0  0  0  0  0
    1.9517    6.4488    0.5998 H   0  0  0  0  0
    2.8954    7.8396    0.1073 H   0  0  0  0  0
    3.7179    3.1728    2.2790 H   0  0  0  0  0
    5.2307    1.2762    0.2885 H   0  0  0  0  0
    5.0465    1.0260    2.0837 H   0  0  0  0  0
    6.1657    3.2149    2.5132 H   0  0  0  0  0
    6.4420    3.3705    0.7365 H   0  0  0  0  0
   -0.4460    3.3563    0.5101 H   0  0  0  0  0
   -1.8785    1.6614    1.5330 H   0  0  0  0  0
    1.5485   -0.9120    2.0217 H   0  0  0  0  0
    2.9333    0.7215    0.8914 H   0  0  0  0  0
    0.0456   -2.4064    3.4616 H   0  0  0  0  0
   -4.0615   -1.7486    3.1540 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
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 15 19  1  0  0  0
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 29 30  2  0  0  0
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 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3963533

>  <PubChem CID>
89995650

>  <Formula>
C23H28FN3O4

>  <Molecular Weight>
429.492000

>  <IUPAC Name>
tert-butyl (3S,4S)-4-[cyclopropyl-[4-(1,3-oxazol-5-yl)benzoyl]amino]-3-fluoropiperidine-1-carboxylate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(C(C1)F)N(C2CC2)C(=O)C3=CC=C(C=C3)C4=CN=CO4

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CC[C@@H]([C@H](C1)F)N(C2CC2)C(=O)C3=CC=C(C=C3)C4=CN=CO4

>  <InChI Std. ID>
InChI=1S/C23H28FN3O4/c1-23(2,3)31-22(29)26-11-10-19(18(24)13-26)27(17-8-9-17)21(28)16-6-4-15(5-7-16)20-12-25-14-30-20/h4-7,12,14,17-19H,8-11,13H2,1-3H3/t18-,19-/m0/s1

>  <InChI Key>
AFHFFFFBCSAHRO-OALUTQOASA-N

