
 CHEMBL3926629

 74 77  0  0  0  0  0  0  0  0999 V2000
    4.9257   11.4108    2.7485 C   0  0  0  0  0
    6.0679   10.6126    2.1203 C   0  0  0  0  0
    6.6303   11.3871    0.9175 C   0  0  0  0  0
    7.2193   10.3788    3.1078 C   0  0  0  0  0
    5.5463    9.3887    1.5510 O   0  0  0  0  0
    5.1810    8.3410    2.3334 C   0  0  0  0  0
    5.1420    8.3707    3.5584 O   0  0  0  0  0
    4.8705    7.2197    1.5808 N   0  0  0  0  0
    4.8401    5.9170    2.2228 C   0  0  0  0  0
    5.9753    5.0207    1.7137 C   0  0  0  0  0
    6.1410    5.0846    0.1753 C   0  0  0  0  0
    5.0152    5.8809   -0.5009 C   0  0  0  0  0
    4.8506    7.2565    0.1241 C   0  0  0  0  0
    7.4956    5.4669   -0.3458 N   0  0  0  0  0
    7.8356    4.9061   -1.6389 C   0  0  0  0  0
    8.8197    3.7600   -1.7100 C   0  0  0  0  0
    7.4181    3.5581   -2.1790 C   0  0  0  0  0
    8.2017    6.5542    0.2419 C   0  0  0  0  0
    7.7477    7.1455    1.2244 O   0  0  0  0  0
    9.5486    7.0687   -0.2241 C   0  0  0  0  0
   10.1995    6.7830   -1.4245 C   0  0  0  0  0
   11.4690    7.3121   -1.7161 C   0  0  0  0  0
   12.1407    8.1726   -0.8378 C   0  0  0  0  0
   11.4766    8.4989    0.3494 C   0  0  0  0  0
   10.2152    7.9547    0.6473 C   0  0  0  0  0
   13.5004    8.6621   -1.1495 C   0  0  0  0  0
   14.5013    8.7154   -0.1657 C   0  0  0  0  0
   15.8171    9.0744   -0.4832 C   0  0  0  0  0
   16.1765    9.3849   -1.7998 C   0  0  0  0  0
   15.1780    9.3823   -2.7797 C   0  0  0  0  0
   13.8625    9.0311   -2.4570 C   0  0  0  0  0
   17.6144    9.6967   -2.1611 C   0  0  0  0  0
   18.4650    8.5564   -2.5405 N   0  0  0  0  0
   18.6800    7.6082   -1.4527 C   0  0  0  0  0
   18.0166    7.8746   -3.7497 C   0  0  0  0  0
    4.5094   10.8954    3.6196 H   0  0  0  0  0
    4.1021   11.5318    2.0354 H   0  0  0  0  0
    5.2583   12.4034    3.0683 H   0  0  0  0  0
    5.8593   11.5439    0.1547 H   0  0  0  0  0
    7.4321   10.8169    0.4317 H   0  0  0  0  0
    7.0323   12.3619    1.2125 H   0  0  0  0  0
    6.8843    9.9058    4.0350 H   0  0  0  0  0
    7.6971   11.3239    3.3890 H   0  0  0  0  0
    7.9802    9.7218    2.6734 H   0  0  0  0  0
    3.8668    5.4632    2.0002 H   0  0  0  0  0
    4.9061    6.0052    3.3125 H   0  0  0  0  0
    6.9083    5.2407    2.2411 H   0  0  0  0  0
    5.7355    3.9885    2.0032 H   0  0  0  0  0
    5.9986    4.0456   -0.1348 H   0  0  0  0  0
    5.1776    5.9752   -1.5806 H   0  0  0  0  0
    4.0760    5.3233   -0.3822 H   0  0  0  0  0
    5.6323    7.9244   -0.2514 H   0  0  0  0  0
    3.8895    7.6903   -0.1758 H   0  0  0  0  0
    7.8069    5.6669   -2.4183 H   0  0  0  0  0
    9.1089    3.2810   -0.7802 H   0  0  0  0  0
    9.6062    3.7920   -2.4537 H   0  0  0  0  0
    7.2544    3.4830   -3.2507 H   0  0  0  0  0
    6.7986    2.8801   -1.6096 H   0  0  0  0  0
    9.7805    6.1556   -2.1913 H   0  0  0  0  0
   11.9390    7.0139   -2.6531 H   0  0  0  0  0
   11.9287    9.1809    1.0666 H   0  0  0  0  0
    9.7550    8.2365    1.5948 H   0  0  0  0  0
   14.2775    8.4379    0.8623 H   0  0  0  0  0
   16.5674    9.0823    0.3045 H   0  0  0  0  0
   15.4210    9.6351   -3.8095 H   0  0  0  0  0
   13.1199    9.0357   -3.2523 H   0  0  0  0  0
   18.0831   10.2283   -1.3219 H   0  0  0  0  0
   17.6221   10.4312   -2.9780 H   0  0  0  0  0
   19.0635    8.1178   -0.5620 H   0  0  0  0  0
   19.4381    6.8693   -1.7372 H   0  0  0  0  0
   17.7708    7.0620   -1.1797 H   0  0  0  0  0
   17.8883    8.5847   -4.5740 H   0  0  0  0  0
   17.0766    7.3307   -3.6066 H   0  0  0  0  0
   18.7717    7.1515   -4.0793 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  4 44  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 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 22 23  2  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 61  1  0  0  0
 25 62  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 69  1  0  0  0
 34 70  1  0  0  0
 34 71  1  0  0  0
 35 72  1  0  0  0
 35 73  1  0  0  0
 35 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3926629

>  <PubChem CID>
90000794

>  <Formula>
C29H39N3O3

>  <Molecular Weight>
477.649000

>  <IUPAC Name>
tert-butyl 4-[cyclopropyl-[4-[4-[(dimethylamino)methyl]phenyl]benzoyl]amino]piperidine-1-carboxylate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C29H39N3O3/c1-29(2,3)35-28(34)31-18-16-26(17-19-31)32(25-14-15-25)27(33)24-12-10-23(11-13-24)22-8-6-21(7-9-22)20-30(4)5/h6-13,25-26H,14-20H2,1-5H3

>  <InChI Key>
AIVZPMPAOHEFMY-UHFFFAOYSA-N

