
 CHEMBL1084201

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.1937   -0.1900    0.0098 C   0  0  0  0  0
    2.7365   -0.1983    0.0786 C   0  0  0  0  0
    3.1481   -1.0241    1.3131 C   0  0  0  0  0
    3.3430   -0.7748   -1.2393 C   0  0  0  0  0
    2.9772   -2.2033   -1.5829 C   0  0  0  0  0
    3.7719   -3.2687   -1.1344 C   0  0  0  0  0
    3.4318   -4.6020   -1.4177 C   0  0  0  0  0
    4.2181   -5.6712   -0.9596 C   0  0  0  0  0
    3.8599   -6.9911   -1.2381 C   0  0  0  0  0
    2.7123   -7.2583   -1.9791 C   0  0  0  0  0
    1.9232   -6.2065   -2.4466 C   0  0  0  0  0
    2.2705   -4.8732   -2.1752 C   0  0  0  0  0
    1.4896   -3.8043   -2.6387 C   0  0  0  0  0
    1.8415   -2.4843   -2.3494 C   0  0  0  0  0
    3.1281    1.2253    0.2121 N   0  0  0  0  0
    4.5272    1.4910    0.5509 C   0  0  0  0  0
    4.8111    2.9849    0.8282 C   0  0  0  0  0
    4.0430    3.5061    2.0529 C   0  0  0  0  0
    2.6735    3.7386    1.7202 O   0  0  0  0  0
    1.8968    4.2248    2.8231 C   0  0  0  0  0
    1.4990    5.7091    2.5714 C   0  0  0  0  0
    2.7468    6.5921    2.3599 C   0  0  0  0  0
    2.4026    8.0696    2.1958 C   0  0  0  0  0
    1.5625    8.5832    3.3571 C   0  0  0  0  0
    0.3061    7.7416    3.5374 C   0  0  0  0  0
    0.6431    6.2648    3.7263 C   0  0  0  0  0
    0.7232    3.2692    2.9684 C   0  0  0  0  0
    0.7212    2.3182    4.0016 C   0  0  0  0  0
   -0.3573    1.4469    4.1714 C   0  0  0  0  0
   -1.4485    1.5092    3.3073 C   0  0  0  0  0
   -1.4511    2.4271    2.2613 C   0  0  0  0  0
   -0.3681    3.2908    2.0834 C   0  0  0  0  0
    6.2190    3.1349    1.0623 O   0  0  0  0  0
    0.8335    0.3569   -0.8692 H   0  0  0  0  0
    0.7583    0.2832    0.8984 H   0  0  0  0  0
    0.7836   -1.2045   -0.0318 H   0  0  0  0  0
    2.8506   -0.5234    2.2424 H   0  0  0  0  0
    4.2297   -1.1928    1.3507 H   0  0  0  0  0
    2.6666   -2.0085    1.3159 H   0  0  0  0  0
    4.4390   -0.7171   -1.2054 H   0  0  0  0  0
    3.0530   -0.1352   -2.0856 H   0  0  0  0  0
    4.6653   -3.0563   -0.5499 H   0  0  0  0  0
    5.1176   -5.4816   -0.3783 H   0  0  0  0  0
    4.4766   -7.8089   -0.8752 H   0  0  0  0  0
    2.4304   -8.2855   -2.1945 H   0  0  0  0  0
    1.0307   -6.4343   -3.0248 H   0  0  0  0  0
    0.5952   -3.9915   -3.2282 H   0  0  0  0  0
    1.2154   -1.6753   -2.7198 H   0  0  0  0  0
    2.5217    1.6998    0.8901 H   0  0  0  0  0
    5.1833    1.1684   -0.2653 H   0  0  0  0  0
    4.8414    0.9308    1.4385 H   0  0  0  0  0
    4.5535    3.5702   -0.0629 H   0  0  0  0  0
    4.5018    4.4388    2.3982 H   0  0  0  0  0
    4.1125    2.7868    2.8782 H   0  0  0  0  0
    2.4877    4.1883    3.7494 H   0  0  0  0  0
    0.9172    5.7747    1.6424 H   0  0  0  0  0
    3.2912    6.2676    1.4656 H   0  0  0  0  0
    3.4275    6.4776    3.2130 H   0  0  0  0  0
    3.3266    8.6546    2.1223 H   0  0  0  0  0
    1.8574    8.2148    1.2552 H   0  0  0  0  0
    2.1564    8.5589    4.2791 H   0  0  0  0  0
    1.2867    9.6285    3.1802 H   0  0  0  0  0
   -0.2580    8.1035    4.4044 H   0  0  0  0  0
   -0.3434    7.8590    2.6612 H   0  0  0  0  0
    1.1774    6.1361    4.6763 H   0  0  0  0  0
   -0.2956    5.7067    3.8131 H   0  0  0  0  0
    1.5623    2.2503    4.6876 H   0  0  0  0  0
   -0.3474    0.7208    4.9795 H   0  0  0  0  0
   -2.2919    0.8380    3.4456 H   0  0  0  0  0
   -2.2966    2.4707    1.5787 H   0  0  0  0  0
   -0.3866    3.9848    1.2468 H   0  0  0  0  0
    6.4151    4.0860    1.0060 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 15  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 33  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 25 63  1  0  0  0
 25 64  1  0  0  0
 26 65  1  0  0  0
 26 66  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 29 30  2  0  0  0
 29 68  1  0  0  0
 30 31  1  0  0  0
 30 69  1  0  0  0
 31 32  2  0  0  0
 31 70  1  0  0  0
 32 71  1  0  0  0
 33 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084201

>  <PubChem CID>
46891466

>  <Formula>
C30H39NO2

>  <Molecular Weight>
445.647000

>  <IUPAC Name>
(2R)-1-[cyclohexyl(phenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(CC1=CC2=CC=CC=C2C=C1)NCC(COC(C3CCCCC3)C4=CC=CC=C4)O

>  <Isomeric SMILES>
CC(C)(CC1=CC2=CC=CC=C2C=C1)NC[C@H](COC(C3CCCCC3)C4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C30H39NO2/c1-30(2,20-23-17-18-24-11-9-10-16-27(24)19-23)31-21-28(32)22-33-29(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3,5-6,9-13,16-19,26,28-29,31-32H,4,7-8,14-15,20-22H2,1-2H3/t28-,29?/m1/s1

>  <InChI Key>
ARXWWLXUEVSQKA-FICMROCWSA-N

