
 CHEMBL1082711

 62 64  0  0  0  0  0  0  0  0999 V2000
    5.7794    6.7377   -1.9628 C   0  0  0  0  0
    5.1865    6.8735   -0.5656 C   0  0  0  0  0
    5.9470    6.0376    0.4793 C   0  0  0  0  0
    5.4190    6.3136    1.8755 C   0  0  0  0  0
    6.2494    6.9052    2.8383 C   0  0  0  0  0
    5.7881    7.1152    4.1387 C   0  0  0  0  0
    4.4920    6.7416    4.4888 C   0  0  0  0  0
    3.6547    6.1582    3.5406 C   0  0  0  0  0
    4.1147    5.9445    2.2412 C   0  0  0  0  0
    5.7999    4.6488    0.1419 O   0  0  0  0  0
    6.6258    3.7865    0.9322 C   0  0  0  0  0
    6.5379    2.3555    0.3980 C   0  0  0  0  0
    7.0898    2.2663   -1.0382 C   0  0  0  0  0
    7.0968    0.8566   -1.4785 N   0  0  0  0  0
    7.6617    0.6222   -2.8365 C   0  0  0  0  0
    9.1378    1.0614   -2.8839 C   0  0  0  0  0
    7.6198   -0.9095   -3.0256 C   0  0  0  0  0
    6.7929    1.3215   -3.9302 C   0  0  0  0  0
    7.2779    1.2197   -5.3569 C   0  0  0  0  0
    8.1663    2.1803   -5.8628 C   0  0  0  0  0
    8.6374    2.1130   -7.1835 C   0  0  0  0  0
    9.5348    3.0670   -7.6868 C   0  0  0  0  0
   10.0003    2.9852   -9.0002 C   0  0  0  0  0
    9.5723    1.9493   -9.8251 C   0  0  0  0  0
    8.6794    0.9943   -9.3395 C   0  0  0  0  0
    8.2035    1.0609   -8.0192 C   0  0  0  0  0
    7.3055    0.1090   -7.5114 C   0  0  0  0  0
    6.8464    0.1867   -6.1944 C   0  0  0  0  0
    7.2884    1.4737    1.2408 O   0  0  0  0  0
    5.2010    7.3353   -2.6751 H   0  0  0  0  0
    5.7638    5.6988   -2.3058 H   0  0  0  0  0
    6.8136    7.0941   -1.9848 H   0  0  0  0  0
    4.1373    6.5569   -0.6163 H   0  0  0  0  0
    5.1938    7.9327   -0.2798 H   0  0  0  0  0
    7.0122    6.2971    0.4189 H   0  0  0  0  0
    7.2680    7.1927    2.5875 H   0  0  0  0  0
    6.4433    7.5625    4.8816 H   0  0  0  0  0
    4.1369    6.8973    5.5040 H   0  0  0  0  0
    2.6467    5.8591    3.8144 H   0  0  0  0  0
    3.4596    5.4666    1.5151 H   0  0  0  0  0
    6.2963    3.7944    1.9771 H   0  0  0  0  0
    7.6668    4.1324    0.9117 H   0  0  0  0  0
    5.4927    2.0230    0.4056 H   0  0  0  0  0
    8.1140    2.6530   -1.0328 H   0  0  0  0  0
    6.4783    2.8898   -1.6951 H   0  0  0  0  0
    6.1365    0.5057   -1.4572 H   0  0  0  0  0
    9.2435    2.1512   -2.8758 H   0  0  0  0  0
    9.6382    0.6901   -3.7856 H   0  0  0  0  0
    9.6970    0.6631   -2.0285 H   0  0  0  0  0
    6.5902   -1.2864   -3.0306 H   0  0  0  0  0
    8.1579   -1.4247   -2.2200 H   0  0  0  0  0
    8.0914   -1.2143   -3.9659 H   0  0  0  0  0
    6.7001    2.3938   -3.7144 H   0  0  0  0  0
    5.7628    0.9370   -3.8807 H   0  0  0  0  0
    8.4953    2.9952   -5.2222 H   0  0  0  0  0
    9.8806    3.8841   -7.0560 H   0  0  0  0  0
   10.6966    3.7305   -9.3754 H   0  0  0  0  0
    9.9343    1.8849  -10.8480 H   0  0  0  0  0
    8.3570    0.1929   -9.9996 H   0  0  0  0  0
    6.9572   -0.7052   -8.1422 H   0  0  0  0  0
    6.1498   -0.5650   -5.8303 H   0  0  0  0  0
    7.5032    0.7099    0.6659 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  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 29  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
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 17 50  1  0  0  0
 17 51  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 28  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1082711

>  <PubChem CID>
46891364

>  <Formula>
C26H33NO2

>  <Molecular Weight>
391.555000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)OCC(CNC(C)(C)CC2=CC3=CC=CC=C3C=C2)O

>  <Isomeric SMILES>
CCC(C1=CC=CC=C1)OC[C@@H](CNC(C)(C)CC2=CC3=CC=CC=C3C=C2)O

>  <InChI Std. ID>
InChI=1S/C26H33NO2/c1-4-25(22-11-6-5-7-12-22)29-19-24(28)18-27-26(2,3)17-20-14-15-21-10-8-9-13-23(21)16-20/h5-16,24-25,27-28H,4,17-19H2,1-3H3/t24-,25?/m1/s1

>  <InChI Key>
CJCVKAOQXCYZIS-IKOFQBKESA-N

