
 CHEMBL250352

 52 54  0  0  0  0  0  0  0  0999 V2000
    6.1969    0.0477    1.1775 C   0  0  0  0  0
    4.8305    0.0615    1.8582 C   0  0  0  0  0
    4.9672    0.3364    3.3541 C   0  0  0  0  0
    3.9353    1.0710    1.2223 C   0  0  0  0  0
    4.0854    2.3774    1.1232 N   0  0  0  0  0
    2.9505    2.7946    0.4604 C   0  0  0  0  0
    2.1623    1.7002    0.1827 C   0  0  0  0  0
    2.7823    0.5898    0.6661 O   0  0  0  0  0
    2.6644    4.1794    0.1263 C   0  0  0  0  0
    1.4731    4.5515   -0.5111 C   0  0  0  0  0
    1.2133    5.8922   -0.8260 C   0  0  0  0  0
    2.1418    6.8849   -0.5183 C   0  0  0  0  0
    3.3287    6.5246    0.1236 C   0  0  0  0  0
    3.5871    5.1850    0.4428 C   0  0  0  0  0
    2.0017    8.2199   -0.7929 O   0  0  0  0  0
    0.8234    8.5895   -1.5182 C   0  0  0  0  0
    0.8879   10.0722   -1.9000 C   0  0  0  0  0
    0.7782   10.9587   -0.7281 N   0  0  0  0  0
    0.7853   12.3670   -1.1747 C   0  0  0  0  0
    0.6897   13.3429    0.0250 C   0  0  0  0  0
    0.6535   14.8023   -0.3518 C   0  0  0  0  0
    0.0013   15.2774   -1.4868 C   0  0  0  0  0
   -0.0248   16.5744   -1.8749 N   0  0  0  0  0
    0.5965   17.4601   -1.0687 C   0  0  0  0  0
    1.2437   17.1059    0.1016 C   0  0  0  0  0
    1.2679   15.7611    0.4628 C   0  0  0  0  0
   -0.4803   13.0399    0.7862 O   0  0  0  0  0
    6.0986   -0.1646    0.1067 H   0  0  0  0  0
    6.8402   -0.7233    1.6147 H   0  0  0  0  0
    6.7080    1.0125    1.2788 H   0  0  0  0  0
    4.3835   -0.9336    1.7374 H   0  0  0  0  0
    5.4340    1.3093    3.5440 H   0  0  0  0  0
    5.5810   -0.4326    3.8354 H   0  0  0  0  0
    3.9871    0.3382    3.8431 H   0  0  0  0  0
    1.2135    1.5359   -0.3046 H   0  0  0  0  0
    0.7209    3.8140   -0.7743 H   0  0  0  0  0
    0.2700    6.1154   -1.3133 H   0  0  0  0  0
    4.0604    7.2862    0.3755 H   0  0  0  0  0
    4.5211    4.9308    0.9424 H   0  0  0  0  0
   -0.0696    8.3990   -0.9105 H   0  0  0  0  0
    0.7673    8.0145   -2.4508 H   0  0  0  0  0
    0.0629   10.2802   -2.5911 H   0  0  0  0  0
    1.8345   10.2690   -2.4173 H   0  0  0  0  0
    1.5849   10.7768   -0.1232 H   0  0  0  0  0
   -0.0909   12.4995   -1.8201 H   0  0  0  0  0
    1.6858   12.5857   -1.7592 H   0  0  0  0  0
    1.5555   13.1638    0.6763 H   0  0  0  0  0
   -0.5466   14.6164   -2.1526 H   0  0  0  0  0
    0.5549   18.4931   -1.3983 H   0  0  0  0  0
    1.7143   17.8606    0.7209 H   0  0  0  0  0
    1.7613   15.4650    1.3856 H   0  0  0  0  0
   -0.5514   12.0654    0.7561 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL250352

>  <PubChem CID>
10292413

>  <Formula>
C21H25N3O3

>  <Molecular Weight>
367.449000

>  <IUPAC Name>
(1R)-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]-1-pyridin-3-ylethanol

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=NC(=CO1)C2=CC=C(C=C2)OCCNCC(C3=CN=CC=C3)O

>  <Isomeric SMILES>
CC(C)C1=NC(=CO1)C2=CC=C(C=C2)OCCNC[C@@H](C3=CN=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C21H25N3O3/c1-15(2)21-24-19(14-27-21)16-5-7-18(8-6-16)26-11-10-23-13-20(25)17-4-3-9-22-12-17/h3-9,12,14-15,20,23,25H,10-11,13H2,1-2H3/t20-/m0/s1

>  <InChI Key>
BFBYARFWWVASFC-FQEVSTJZSA-N

