
 CHEMBL3894640

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.3115    0.9198   -4.5581 C   0  0  0  0  0
    1.4777    0.7468   -3.5827 C   0  0  0  0  0
    0.9966    0.6104   -2.1344 C   0  0  0  0  0
    2.2475   -0.5306   -3.9537 C   0  0  0  0  0
    2.4591    1.8074   -3.6900 O   0  0  0  0  0
    2.1373    3.0853   -3.3538 C   0  0  0  0  0
    0.9914    3.5039   -3.2501 O   0  0  0  0  0
    3.2679    3.8479   -3.0904 N   0  0  0  0  0
    4.6143    3.3096   -3.1732 C   0  0  0  0  0
    5.0524    2.8286   -1.7975 C   0  0  0  0  0
    4.8997    3.9217   -0.7153 C   0  0  0  0  0
    4.2260    5.2206   -1.2323 C   0  0  0  0  0
    3.1031    5.0402   -2.2625 C   0  0  0  0  0
    3.8105    5.9919   -0.1923 F   0  0  0  0  0
    4.3723    3.3638    0.5631 N   0  0  0  0  0
    5.3490    3.1234    1.6043 C   0  0  0  0  0
    5.5838    1.7501    2.1870 C   0  0  0  0  0
    6.6442    2.3878    1.3519 C   0  0  0  0  0
    3.0140    3.0202    0.6603 C   0  0  0  0  0
    2.2404    3.1229   -0.2888 O   0  0  0  0  0
    2.4521    2.4232    1.9047 C   0  0  0  0  0
    2.7759    2.8629    3.1886 C   0  0  0  0  0
    2.2966    2.1711    4.3084 C   0  0  0  0  0
    1.4370    1.0715    4.1659 C   0  0  0  0  0
    1.0306    0.7024    2.8792 C   0  0  0  0  0
    1.5369    1.3705    1.7601 C   0  0  0  0  0
    0.9890    0.3174    5.3222 C   0  0  0  0  0
   -0.1307   -0.4132    5.6565 C   0  0  0  0  0
    0.0232   -0.9795    6.8977 N   0  0  0  0  0
    1.2192   -0.5798    7.2659 C   0  0  0  0  0
    1.8659    0.2169    6.3722 O   0  0  0  0  0
    0.6765    1.0773   -5.5785 H   0  0  0  0  0
   -0.3121    1.7828   -4.3081 H   0  0  0  0  0
   -0.3403    0.0389   -4.5527 H   0  0  0  0  0
    0.4064    1.4761   -1.8175 H   0  0  0  0  0
    1.8538    0.5454   -1.4549 H   0  0  0  0  0
    0.3771   -0.2817   -1.9955 H   0  0  0  0  0
    2.6142   -0.4789   -4.9852 H   0  0  0  0  0
    1.6247   -1.4254   -3.8517 H   0  0  0  0  0
    3.1325   -0.6505   -3.3172 H   0  0  0  0  0
    5.2762    4.0990   -3.5448 H   0  0  0  0  0
    4.6679    2.4873   -3.8971 H   0  0  0  0  0
    4.4753    1.9360   -1.5257 H   0  0  0  0  0
    6.0995    2.5062   -1.8490 H   0  0  0  0  0
    5.9197    4.2498   -0.4668 H   0  0  0  0  0
    5.0134    5.7993   -1.7354 H   0  0  0  0  0
    2.1244    5.0597   -1.7739 H   0  0  0  0  0
    3.1077    5.8992   -2.9455 H   0  0  0  0  0
    5.4348    3.9769    2.2741 H   0  0  0  0  0
    5.0541    0.9039    1.7647 H   0  0  0  0  0
    5.7443    1.6795    3.2567 H   0  0  0  0  0
    7.5341    2.7492    1.8549 H   0  0  0  0  0
    6.8350    1.9457    0.3830 H   0  0  0  0  0
    3.4124    3.7287    3.3371 H   0  0  0  0  0
    2.6031    2.4981    5.3003 H   0  0  0  0  0
    0.3450   -0.1281    2.7252 H   0  0  0  0  0
    1.2234    1.0538    0.7683 H   0  0  0  0  0
   -1.0298   -0.5611    5.0752 H   0  0  0  0  0
    1.7477   -0.8073    8.1811 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
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
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 19 21  1  0  0  0
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 23 24  2  0  0  0
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 27 28  2  0  0  0
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 28 58  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3894640

>  <PubChem CID>
89995643

>  <Formula>
C23H28FN3O4

>  <Molecular Weight>
429.492000

>  <IUPAC Name>
tert-butyl (3S,4R)-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-RBUKOAKNSA-N

