
 AC1LA24O

 84 89  0  0  0  0  0  0  0  0999 V2000
    2.6306    2.2061    5.5688 C   0  0  0  0  0
    2.8707    0.9623    6.4138 C   0  0  0  0  0
    1.6403    0.0581    6.4740 C   0  0  0  0  0
    1.0099   -0.2609    5.1088 C   0  0  0  0  0
    0.8647    1.0010    4.2432 C   0  0  0  0  0
    2.1421    1.8356    4.1756 C   0  0  0  0  0
    1.7657   -1.3674    4.3557 C   0  0  0  0  0
    2.9783   -1.5277    4.4931 O   0  0  0  0  0
    1.0412   -2.1354    3.4666 N   0  0  0  0  0
    1.6931   -3.1376    2.6238 C   0  0  0  0  0
    0.5519   -3.8274    1.8700 C   0  0  0  0  0
   -0.5704   -2.7609    1.8397 C   0  0  0  0  0
   -0.3961   -2.0980    3.2160 C   0  0  0  0  0
   -0.5383   -1.7555    0.6959 C   0  0  0  0  0
   -1.4703   -1.8764   -0.3468 C   0  0  0  0  0
   -1.5177   -0.9357   -1.3784 C   0  0  0  0  0
   -0.6355    0.1421   -1.3856 C   0  0  0  0  0
    0.3122    0.2634   -0.3758 C   0  0  0  0  0
    0.3692   -0.6856    0.6449 C   0  0  0  0  0
    0.9348   -4.4162    0.5065 C   0  0  0  0  0
    2.0207   -5.4101    0.5379 N   0  0  0  0  0
    1.7208   -6.6236    1.2926 C   0  0  0  0  0
    2.9894   -7.4682    1.4696 C   0  0  0  0  0
    3.8087   -7.6440    0.1725 C   0  0  0  0  0
    3.0148   -7.1392   -1.0343 C   0  0  0  0  0
    2.4702   -5.7223   -0.8348 C   0  0  0  0  0
    5.1726   -7.0524    0.1770 N   0  0  0  0  0
    5.4974   -5.9224    1.0496 C   0  0  0  0  0
    6.1956   -6.3236    2.3436 C   0  0  0  0  0
    6.6729   -5.3150    3.1944 C   0  0  0  0  0
    7.2681   -5.6337    4.4172 C   0  0  0  0  0
    7.3925   -6.9645    4.8106 C   0  0  0  0  0
    6.9264   -7.9786    3.9799 C   0  0  0  0  0
    6.3332   -7.6598    2.7580 C   0  0  0  0  0
    6.1619   -7.6895   -0.5723 C   0  0  0  0  0
    7.4381   -7.1457   -0.7595 C   0  0  0  0  0
    8.4186   -7.8444   -1.4678 C   0  0  0  0  0
    8.1226   -9.0932   -1.9823 C   0  0  0  0  0
    6.8462   -9.5722   -1.7809 C   0  0  0  0  0
    5.8808   -8.8989   -1.1134 N   0  0  0  0  0
    1.8884    2.8478    6.0599 H   0  0  0  0  0
    3.5564    2.7879    5.4957 H   0  0  0  0  0
    3.1495    1.2612    7.4310 H   0  0  0  0  0
    3.7241    0.4072    6.0087 H   0  0  0  0  0
    1.8982   -0.8695    6.9986 H   0  0  0  0  0
    0.8814    0.5614    7.0879 H   0  0  0  0  0
    0.0079   -0.6509    5.3255 H   0  0  0  0  0
    0.5588    0.7521    3.2239 H   0  0  0  0  0
    0.0633    1.6237    4.6613 H   0  0  0  0  0
    2.9243    1.2813    3.6428 H   0  0  0  0  0
    1.9531    2.7487    3.5991 H   0  0  0  0  0
    2.2568   -3.8370    3.2508 H   0  0  0  0  0
    2.3945   -2.6248    1.9572 H   0  0  0  0  0
    0.1744   -4.6347    2.5138 H   0  0  0  0  0
   -1.5494   -3.2579    1.8201 H   0  0  0  0  0
   -0.8093   -1.0895    3.2759 H   0  0  0  0  0
   -0.8638   -2.7090    3.9979 H   0  0  0  0  0
   -2.1800   -2.7007   -0.3607 H   0  0  0  0  0
   -2.2522   -1.0371   -2.1729 H   0  0  0  0  0
   -0.6833    0.8841   -2.1775 H   0  0  0  0  0
    1.0073    1.0989   -0.3756 H   0  0  0  0  0
    1.1323   -0.5574    1.4080 H   0  0  0  0  0
    1.2585   -3.5945   -0.1442 H   0  0  0  0  0
    0.0407   -4.8558    0.0444 H   0  0  0  0  0
    0.9319   -7.2090    0.8034 H   0  0  0  0  0
    1.3580   -6.3913    2.2990 H   0  0  0  0  0
    3.5771   -7.0637    2.2963 H   0  0  0  0  0
    2.6734   -8.4610    1.8175 H   0  0  0  0  0
    3.9055   -8.7323    0.0669 H   0  0  0  0  0
    3.6108   -7.1776   -1.9535 H   0  0  0  0  0
    2.1671   -7.8200   -1.1953 H   0  0  0  0  0
    3.2424   -4.9947   -1.1098 H   0  0  0  0  0
    1.6498   -5.5953   -1.5543 H   0  0  0  0  0
    4.5929   -5.3683    1.3182 H   0  0  0  0  0
    6.1085   -5.1840    0.5163 H   0  0  0  0  0
    6.5685   -4.2681    2.9158 H   0  0  0  0  0
    7.6241   -4.8393    5.0687 H   0  0  0  0  0
    7.8462   -7.2123    5.7661 H   0  0  0  0  0
    7.0134   -9.0189    4.2810 H   0  0  0  0  0
    5.9666   -8.4734    2.1351 H   0  0  0  0  0
    7.7099   -6.1762   -0.3615 H   0  0  0  0  0
    9.4066   -7.4129   -1.6009 H   0  0  0  0  0
    8.8616   -9.6741   -2.5209 H   0  0  0  0  0
    6.5489  -10.5467   -2.1556 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  5 49  1  0  0  0
  6 50  1  0  0  0
  6 51  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 54  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 55  1  0  0  0
 13 56  1  0  0  0
 13 57  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 58  1  0  0  0
 16 17  2  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 18 19  2  0  0  0
 18 61  1  0  0  0
 19 62  1  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 20 64  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 22 66  1  0  0  0
 23 24  1  0  0  0
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 23 68  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 69  1  0  0  0
 25 26  1  0  0  0
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 25 71  1  0  0  0
 26 72  1  0  0  0
 26 73  1  0  0  0
 27 35  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 74  1  0  0  0
 28 75  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 76  1  0  0  0
 31 32  2  0  0  0
 31 77  1  0  0  0
 32 33  1  0  0  0
 32 78  1  0  0  0
 33 34  2  0  0  0
 33 79  1  0  0  0
 34 80  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 81  1  0  0  0
 37 38  2  0  0  0
 37 82  1  0  0  0
 38 39  1  0  0  0
 38 83  1  0  0  0
 39 40  2  0  0  0
 39 84  1  0  0  0
M  END

>  <Chemical Name>
AC1LA24O

>  <PubChem CID>
505872

>  <Formula>
C35H44N4O

>  <Molecular Weight>
536.764000

>  <IUPAC Name>
[(3S,4S)-3-[[4-[benzyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-cyclohexylmethanone

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)C(=O)N2CC(C(C2)C3=CC=CC=C3)CN4CCC(CC4)N(CC5=CC=CC=C5)C6=CC=CC=N6

>  <Isomeric SMILES>
C1CCC(CC1)C(=O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)N(CC5=CC=CC=C5)C6=CC=CC=N6

>  <InChI Std. ID>
InChI=1S/C35H44N4O/c40-35(30-16-8-3-9-17-30)38-26-31(33(27-38)29-14-6-2-7-15-29)25-37-22-19-32(20-23-37)39(34-18-10-11-21-36-34)24-28-12-4-1-5-13-28/h1-2,4-7,10-15,18,21,30-33H,3,8-9,16-17,19-20,22-27H2/t31-,33+/m0/s1

>  <InChI Key>
ACMSANXIVMQTEW-CQTOTRCISA-N

