
 CHEMBL445481

 73 76  0  0  0  0  0  0  0  0999 V2000
    2.8625    0.5976    2.2403 C   0  0  0  0  0
    2.0855    1.5121    0.9250 S   0  0  0  0  0
    1.8748    0.6438   -0.2094 O   0  0  0  0  0
    0.9844    2.2501    1.5097 O   0  0  0  0  0
    3.2351    2.6473    0.5680 N   0  0  0  0  0
    4.4556    2.4062   -0.0663 C   0  0  0  0  0
    4.7964    1.2918   -0.4412 O   0  0  0  0  0
    5.3899    3.5718   -0.1816 C   0  0  0  0  0
    5.1905    4.8303    0.4133 C   0  0  0  0  0
    6.2492    5.7545    0.3914 C   0  0  0  0  0
    7.4573    5.5275   -0.2988 C   0  0  0  0  0
    7.5910    4.3075   -0.9664 C   0  0  0  0  0
    6.5827    3.3391   -0.8939 C   0  0  0  0  0
    8.5217    6.5565   -0.3010 C   0  0  0  0  0
    9.2822    6.8449   -1.4443 C   0  0  0  0  0
   10.2401    7.8709   -1.4437 C   0  0  0  0  0
   10.4707    8.6454   -0.2987 C   0  0  0  0  0
    9.7175    8.3620    0.8436 C   0  0  0  0  0
    8.7797    7.3252    0.8459 C   0  0  0  0  0
   11.4365    9.8129   -0.3669 C   0  0  0  0  0
   12.1606   10.1432    0.9515 C   0  0  0  0  0
   13.0532   11.3058    0.8966 N   0  0  0  0  0
   12.3906   12.5906    0.6209 C   0  0  0  0  0
   11.2434   13.0521    1.5637 C   0  0  0  0  0
   11.6970   13.3064    2.9798 C   0  0  0  0  0
   12.2829   14.5124    3.3551 C   0  0  0  0  0
   12.7290   14.7905    4.6036 N   0  0  0  0  0
   12.5793   13.8243    5.5322 C   0  0  0  0  0
   12.0097   12.5911    5.2699 C   0  0  0  0  0
   11.5624   12.3332    3.9768 C   0  0  0  0  0
   10.6640   14.2544    1.0451 O   0  0  0  0  0
    3.9987    5.0980    1.0508 O   0  0  0  0  0
    3.5679    6.4755    1.1245 C   0  0  0  0  0
    2.3082    6.6655    0.2713 C   0  0  0  0  0
    1.0372    6.1302    0.9184 C   0  0  0  0  0
    0.8662    6.6742    2.3302 C   0  0  0  0  0
    2.0667    6.3069    3.1931 C   0  0  0  0  0
    3.3647    6.8498    2.5985 C   0  0  0  0  0
    3.0766    1.2833    3.0633 H   0  0  0  0  0
    3.7765    0.1311    1.8717 H   0  0  0  0  0
    2.1627   -0.1709    2.5762 H   0  0  0  0  0
    3.0293    3.5777    0.9309 H   0  0  0  0  0
    6.1612    6.6884    0.9384 H   0  0  0  0  0
    8.4999    4.0721   -1.5172 H   0  0  0  0  0
    6.7458    2.3823   -1.3909 H   0  0  0  0  0
    9.1194    6.2944   -2.3689 H   0  0  0  0  0
   10.7921    8.0717   -2.3606 H   0  0  0  0  0
    9.8231    8.9416    1.7552 H   0  0  0  0  0
    8.2391    7.1357    1.7712 H   0  0  0  0  0
   10.8580   10.6777   -0.7122 H   0  0  0  0  0
   12.1972    9.6055   -1.1308 H   0  0  0  0  0
   12.7657    9.2735    1.2367 H   0  0  0  0  0
   11.4481   10.2847    1.7659 H   0  0  0  0  0
   13.5470   11.3835    1.7890 H   0  0  0  0  0
   12.0217   12.5886   -0.4123 H   0  0  0  0  0
   13.1710   13.3634    0.6182 H   0  0  0  0  0
   10.4341   12.3131    1.5697 H   0  0  0  0  0
   12.4078   15.3225    2.6402 H   0  0  0  0  0
   12.9385   14.0761    6.5257 H   0  0  0  0  0
   11.9135   11.8493    6.0547 H   0  0  0  0  0
   11.1051   11.3726    3.7601 H   0  0  0  0  0
   10.2643   14.0368    0.1858 H   0  0  0  0  0
    4.3005    7.1665    0.7021 H   0  0  0  0  0
    2.4425    6.1833   -0.7040 H   0  0  0  0  0
    2.1739    7.7391    0.0859 H   0  0  0  0  0
    0.1725    6.4137    0.3077 H   0  0  0  0  0
    1.0655    5.0359    0.9445 H   0  0  0  0  0
    0.7550    7.7657    2.2961 H   0  0  0  0  0
   -0.0509    6.2731    2.7748 H   0  0  0  0  0
    1.9299    6.7131    4.2021 H   0  0  0  0  0
    2.1288    5.2167    3.2930 H   0  0  0  0  0
    3.3560    7.9431    2.6883 H   0  0  0  0  0
    4.2060    6.4827    3.1989 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 31  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 36 37  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 37 38  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
 38 72  1  0  0  0
 38 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL445481

>  <PubChem CID>
11272641

>  <Formula>
C29H35N3O5S

>  <Molecular Weight>
537.675000

>  <IUPAC Name>
2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)CCNCC(C3=CN=CC=C3)O)OC4CCCCC4

>  <Isomeric SMILES>
CS(=O)(=O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CN=CC=C3)O)OC4CCCCC4

>  <InChI Std. ID>
InChI=1S/C29H35N3O5S/c1-38(35,36)32-29(34)26-14-13-23(18-28(26)37-25-7-3-2-4-8-25)22-11-9-21(10-12-22)15-17-31-20-27(33)24-6-5-16-30-19-24/h5-6,9-14,16,18-19,25,27,31,33H,2-4,7-8,15,17,20H2,1H3,(H,32,34)/t27-/m0/s1

>  <InChI Key>
YLQMAAMFQNYJDU-MHZLTWQESA-N

