
 CHEMBL572875

 74 76  0  0  0  0  0  0  0  0999 V2000
    1.9509   -0.9449    0.0354 C   0  0  0  0  0
    2.7857    0.1074    0.7902 C   0  0  0  0  0
    4.1518   -0.5027    1.1077 C   0  0  0  0  0
    2.7722    1.4679    0.0195 C   0  0  0  0  0
    3.4668    1.4538   -1.3808 C   0  0  0  0  0
    3.1080    2.6456   -2.1764 N   0  0  0  0  0
    3.2227    3.9065   -1.4202 C   0  0  0  0  0
    2.6490    3.8379    0.0181 C   0  0  0  0  0
    3.1381    2.6817    0.8210 N   0  0  0  0  0
    4.5816    2.8104    1.1037 C   0  0  0  0  0
    4.9204    3.9592    2.0713 C   0  0  0  0  0
    6.4315    4.1027    2.3017 C   0  0  0  0  0
    7.2147    4.4880    1.0433 C   0  0  0  0  0
    8.4877    5.1023    1.5988 C   0  0  0  0  0
    7.9951    5.9408    2.7670 C   0  0  0  0  0
    6.7660    5.2126    3.3120 C   0  0  0  0  0
    3.7100    2.7204   -3.5334 C   0  0  0  0  0
    5.2773    2.7475   -3.5160 C   0  0  0  0  0
    5.8530    3.3760   -4.7105 N   0  0  0  0  0
    7.2938    3.5759   -4.5789 C   0  0  0  0  0
    7.8624    4.1684   -5.8456 C   0  0  0  0  0
    7.9695    5.5575   -6.0072 C   0  0  0  0  0
    8.4794    6.0968   -7.1897 C   0  0  0  0  0
    8.8826    5.2541   -8.2254 C   0  0  0  0  0
    8.7689    3.8731   -8.0812 C   0  0  0  0  0
    8.2565    3.3326   -6.9015 C   0  0  0  0  0
    3.1217    1.6033   -4.4665 C   0  0  0  0  0
    1.5838    1.6212   -4.4658 C   0  0  0  0  0
    3.5991    1.7070   -5.9202 C   0  0  0  0  0
    0.9695   -0.5489   -0.2464 H   0  0  0  0  0
    1.7756   -1.8225    0.6692 H   0  0  0  0  0
    2.4562   -1.2906   -0.8717 H   0  0  0  0  0
    2.2695    0.2726    1.7476 H   0  0  0  0  0
    4.8350   -0.4436    0.2577 H   0  0  0  0  0
    4.0512   -1.5588    1.3797 H   0  0  0  0  0
    4.6117   -0.0217    1.9721 H   0  0  0  0  0
    1.6982    1.5959   -0.1928 H   0  0  0  0  0
    3.1379    0.5615   -1.9195 H   0  0  0  0  0
    4.5525    1.3698   -1.2636 H   0  0  0  0  0
    4.2635    4.2402   -1.3570 H   0  0  0  0  0
    2.6771    4.6919   -1.9574 H   0  0  0  0  0
    2.8330    4.7864    0.5325 H   0  0  0  0  0
    1.5532    3.7764   -0.0434 H   0  0  0  0  0
    5.1655    2.9206    0.1854 H   0  0  0  0  0
    4.9477    1.9067    1.5857 H   0  0  0  0  0
    4.4246    3.7757    3.0323 H   0  0  0  0  0
    4.5420    4.9155    1.6958 H   0  0  0  0  0
    6.8289    3.1545    2.6874 H   0  0  0  0  0
    6.6654    5.2278    0.4479 H   0  0  0  0  0
    7.4292    3.6259    0.4045 H   0  0  0  0  0
    9.1638    4.3172    1.9554 H   0  0  0  0  0
    9.0206    5.7003    0.8544 H   0  0  0  0  0
    8.7682    6.0754    3.5300 H   0  0  0  0  0
    7.7032    6.9374    2.4138 H   0  0  0  0  0
    6.9758    4.7770    4.2951 H   0  0  0  0  0
    5.9402    5.9207    3.4427 H   0  0  0  0  0
    3.3708    3.6749   -3.9625 H   0  0  0  0  0
    5.6576    1.7233   -3.4200 H   0  0  0  0  0
    5.6298    3.3027   -2.6412 H   0  0  0  0  0
    5.4108    4.2784   -4.8813 H   0  0  0  0  0
    7.7987    2.6248   -4.3719 H   0  0  0  0  0
    7.5175    4.2430   -3.7368 H   0  0  0  0  0
    7.6533    6.2286   -5.2116 H   0  0  0  0  0
    8.5594    7.1743   -7.3063 H   0  0  0  0  0
    9.2779    5.6742   -9.1462 H   0  0  0  0  0
    9.0734    3.2147   -8.8911 H   0  0  0  0  0
    8.1561    2.2537   -6.8065 H   0  0  0  0  0
    3.4444    0.6210   -4.0997 H   0  0  0  0  0
    1.2012    2.5922   -4.7976 H   0  0  0  0  0
    1.1765    1.4143   -3.4716 H   0  0  0  0  0
    1.1857    0.8535   -5.1379 H   0  0  0  0  0
    3.4277    2.7095   -6.3256 H   0  0  0  0  0
    3.0662    0.9928   -6.5580 H   0  0  0  0  0
    4.6618    1.4655   -6.0095 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  9  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 27  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 23 24  2  0  0  0
 23 64  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 25 26  2  0  0  0
 25 66  1  0  0  0
 26 67  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 68  1  0  0  0
 28 69  1  0  0  0
 28 70  1  0  0  0
 28 71  1  0  0  0
 29 72  1  0  0  0
 29 73  1  0  0  0
 29 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL572875

>  <PubChem CID>
45482246

>  <Formula>
C26H45N3

>  <Molecular Weight>
399.667000

>  <IUPAC Name>
(2R)-N-benzyl-2-[(3R)-4-(2-cyclopentylethyl)-3-propan-2-ylpiperazin-1-yl]-3-methylbutan-1-amine

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C1CN(CCN1CCC2CCCC2)C(CNCC3=CC=CC=C3)C(C)C

>  <Isomeric SMILES>
CC(C)[C@@H]1CN(CCN1CCC2CCCC2)[C@@H](CNCC3=CC=CC=C3)C(C)C

>  <InChI Std. ID>
InChI=1S/C26H45N3/c1-21(2)25(19-27-18-24-12-6-5-7-13-24)29-17-16-28(26(20-29)22(3)4)15-14-23-10-8-9-11-23/h5-7,12-13,21-23,25-27H,8-11,14-20H2,1-4H3/t25-,26-/m0/s1

>  <InChI Key>
AVRAEXAPKKMLGI-UIOOFZCWSA-N

