
 CHEMBL3909975

 59 62  0  0  0  0  0  0  0  0999 V2000
    2.3267   -0.0066    2.1380 C   0  0  0  0  0
    1.4097    1.1812    1.8388 C   0  0  0  0  0
    0.3262    0.8240    0.8130 C   0  0  0  0  0
    0.7124    1.6198    3.1361 C   0  0  0  0  0
    2.2089    2.3258    1.4445 O   0  0  0  0  0
    2.7794    2.4057    0.2144 C   0  0  0  0  0
    2.6793    1.5481   -0.6524 O   0  0  0  0  0
    3.4723    3.5964    0.0373 N   0  0  0  0  0
    3.7519    4.0285   -1.3236 C   0  0  0  0  0
    4.9410    4.9765   -1.4677 C   0  0  0  0  0
    5.6863    5.2602   -0.1626 C   0  0  0  0  0
    4.6276    5.6470    0.8836 C   0  0  0  0  0
    3.6021    4.5515    1.1278 C   0  0  0  0  0
    6.6951    4.2815    0.3238 N   0  0  0  0  0
    6.6500    2.8912   -0.0754 C   0  0  0  0  0
    6.4770    2.2645   -1.4366 C   0  0  0  0  0
    7.8378    2.3350   -0.8479 C   0  0  0  0  0
    7.5898    4.7821    1.3159 C   0  0  0  0  0
    7.5256    5.9588    1.6878 O   0  0  0  0  0
    8.7011    3.9731    1.9280 C   0  0  0  0  0
    8.7053    2.5930    2.1310 C   0  0  0  0  0
    9.8489    1.9374    2.6158 C   0  0  0  0  0
   10.9925    2.6522    2.9917 C   0  0  0  0  0
   10.9563    4.0443    2.8980 C   0  0  0  0  0
    9.8284    4.6915    2.3701 C   0  0  0  0  0
   12.1849    1.9426    3.4252 C   0  0  0  0  0
   13.1472    2.0418    4.4100 C   0  0  0  0  0
   14.0843    1.0473    4.2769 N   0  0  0  0  0
   13.6661    0.3807    3.2255 C   0  0  0  0  0
   12.5231    0.8499    2.6588 O   0  0  0  0  0
   13.2079    3.3932    5.9285 I   0  0  0  0  0
    3.0752    0.2617    2.8926 H   0  0  0  0  0
    2.8822   -0.3183    1.2480 H   0  0  0  0  0
    1.7588   -0.8676    2.5057 H   0  0  0  0  0
    0.7422    0.3207   -0.0650 H   0  0  0  0  0
   -0.1877    1.7233    0.4569 H   0  0  0  0  0
   -0.4167    0.1416    1.2399 H   0  0  0  0  0
    1.4441    1.9146    3.8969 H   0  0  0  0  0
    0.0847    0.8233    3.5496 H   0  0  0  0  0
    0.0814    2.4988    2.9575 H   0  0  0  0  0
    2.8439    4.5282   -1.6856 H   0  0  0  0  0
    3.8867    3.1577   -1.9739 H   0  0  0  0  0
    5.6164    4.6755   -2.2707 H   0  0  0  0  0
    4.5353    5.9321   -1.8320 H   0  0  0  0  0
    6.2709    6.1702   -0.3632 H   0  0  0  0  0
    5.0655    5.9563    1.8379 H   0  0  0  0  0
    4.0938    6.5334    0.5108 H   0  0  0  0  0
    3.8769    3.9994    2.0344 H   0  0  0  0  0
    2.6161    4.9965    1.3110 H   0  0  0  0  0
    6.1807    2.2887    0.7012 H   0  0  0  0  0
    6.3322    2.8236   -2.3462 H   0  0  0  0  0
    5.9919    1.2916   -1.4664 H   0  0  0  0  0
    8.2960    1.4098   -0.5235 H   0  0  0  0  0
    8.5296    3.0382   -1.3013 H   0  0  0  0  0
    7.8434    1.9769    1.9159 H   0  0  0  0  0
    9.8368    0.8509    2.6936 H   0  0  0  0  0
   11.8101    4.6499    3.1917 H   0  0  0  0  0
    9.8452    5.7788    2.2926 H   0  0  0  0  0
   14.1133   -0.4871    2.7632 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
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  9 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3909975

>  <PubChem CID>
73388223

>  <Formula>
C23H28IN3O4

>  <Molecular Weight>
537.398000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)N(C2CC2)C(=O)C3=CC=C(C=C3)C4=C(N=CO4)I

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)N(C2CC2)C(=O)C3=CC=C(C=C3)C4=C(N=CO4)I

>  <InChI Std. ID>
InChI=1S/C23H28IN3O4/c1-23(2,3)31-22(29)26-12-10-18(11-13-26)27(17-8-9-17)21(28)16-6-4-15(5-7-16)19-20(24)25-14-30-19/h4-7,14,17-18H,8-13H2,1-3H3

>  <InChI Key>
AWVYSKDKVYXUBZ-UHFFFAOYSA-N

