
 CHEMBL101854

 63 64  0  0  0  0  0  0  0  0999 V2000
    3.0006   -2.0043   -2.5865 C   0  0  0  0  0
    3.2094   -0.9308   -3.6561 C   0  0  0  0  0
    2.0864   -1.0099   -4.6939 C   0  0  0  0  0
    3.2788    0.5013   -3.0799 C   0  0  0  0  0
    4.2927    0.7024   -1.9410 C   0  0  0  0  0
    5.7653    0.4047   -2.3614 C   0  0  0  0  0
    6.1061    0.4063   -3.5464 O   0  0  0  0  0
    6.6873    0.1767   -1.3370 N   0  0  0  0  0
    8.1086    0.1355   -1.6556 C   0  0  0  0  0
    8.7861   -1.1276   -1.1305 C   0  0  0  0  0
    8.4428   -1.4452    0.3403 C   0  0  0  0  0
    7.4811   -0.4162    0.9479 C   0  0  0  0  0
    6.2973   -0.1250    0.0321 C   0  0  0  0  0
    7.8554   -2.8533    0.4628 C   0  0  0  0  0
    7.0560   -3.3061   -0.3550 O   0  0  0  0  0
    8.2411   -3.7077    1.6218 C   0  0  0  0  0
    8.2659   -5.0969    1.4421 C   0  0  0  0  0
    8.5807   -5.9386    2.5105 C   0  0  0  0  0
    8.8548   -5.3976    3.7656 C   0  0  0  0  0
    8.8276   -4.0161    3.9513 C   0  0  0  0  0
    8.5299   -3.1695    2.8805 C   0  0  0  0  0
    4.1593    2.0396   -1.3478 N   0  0  0  0  0
    4.5322    3.1779   -2.0033 C   0  0  0  0  0
    5.2294    3.2144   -2.9964 O   0  0  0  0  0
    4.0226    4.2527   -1.3546 O   0  0  0  0  0
    4.4717    5.6013   -1.6736 C   0  0  0  0  0
    4.6355    5.9028   -3.1708 C   0  0  0  0  0
    3.3787    6.5291   -1.1233 C   0  0  0  0  0
    5.7807    5.8555   -0.9192 C   0  0  0  0  0
    2.8479   -2.9870   -3.0461 H   0  0  0  0  0
    2.1281   -1.7826   -1.9633 H   0  0  0  0  0
    3.8760   -2.0914   -1.9351 H   0  0  0  0  0
    4.1492   -1.1538   -4.1744 H   0  0  0  0  0
    1.1115   -0.7989   -4.2410 H   0  0  0  0  0
    2.0409   -2.0071   -5.1443 H   0  0  0  0  0
    2.2508   -0.2871   -5.4998 H   0  0  0  0  0
    2.2833    0.7778   -2.7044 H   0  0  0  0  0
    3.4943    1.1997   -3.8989 H   0  0  0  0  0
    4.0160    0.0192   -1.1335 H   0  0  0  0  0
    8.5612    1.0227   -1.1957 H   0  0  0  0  0
    8.2827    0.2245   -2.7329 H   0  0  0  0  0
    8.5352   -1.9658   -1.7913 H   0  0  0  0  0
    9.8722   -0.9977   -1.2237 H   0  0  0  0  0
    9.3839   -1.4273    0.9042 H   0  0  0  0  0
    7.0977   -0.7466    1.9187 H   0  0  0  0  0
    8.0317    0.5156    1.1301 H   0  0  0  0  0
    5.6257   -0.9908    0.0045 H   0  0  0  0  0
    5.7278    0.7196    0.4321 H   0  0  0  0  0
    8.0383   -5.5282    0.4687 H   0  0  0  0  0
    8.6020   -7.0160    2.3652 H   0  0  0  0  0
    9.0840   -6.0541    4.6017 H   0  0  0  0  0
    9.0295   -3.5981    4.9348 H   0  0  0  0  0
    8.5046   -2.1008    3.0634 H   0  0  0  0  0
    3.4910    2.1860   -0.6070 H   0  0  0  0  0
    5.5433    5.4498   -3.5828 H   0  0  0  0  0
    4.7287    6.9801   -3.3506 H   0  0  0  0  0
    3.7848    5.5252   -3.7472 H   0  0  0  0  0
    3.2157    6.3579   -0.0535 H   0  0  0  0  0
    2.4214    6.3317   -1.6200 H   0  0  0  0  0
    3.6307    7.5851   -1.2699 H   0  0  0  0  0
    5.6456    5.6977    0.1573 H   0  0  0  0  0
    6.1461    6.8758   -1.0752 H   0  0  0  0  0
    6.5612    5.1563   -1.2385 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 22  1  0  0  0
  5  6  1  0  0  0
  5 39  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 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL101854

>  <PubChem CID>
44334331

>  <Formula>
C23H34N2O4

>  <Molecular Weight>
402.535000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-(4-benzoylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CCC(CC1)C(=O)C2=CC=CC=C2)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N1CCC(CC1)C(=O)C2=CC=CC=C2)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C23H34N2O4/c1-16(2)15-19(24-22(28)29-23(3,4)5)21(27)25-13-11-18(12-14-25)20(26)17-9-7-6-8-10-17/h6-10,16,18-19H,11-15H2,1-5H3,(H,24,28)/t19-/m0/s1

>  <InChI Key>
BVJVNUGVSGQKQC-IBGZPJMESA-N

