
 CHEMBL160817

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.9635   -1.3969   -2.0117 C   0  0  0  0  0
    2.0757   -2.7889   -2.6738 C   0  0  0  0  0
    3.4238   -2.9796   -3.2512 N   0  0  0  0  0
    4.4659   -2.7921   -2.2224 C   0  0  0  0  0
    4.3409   -1.3900   -1.5845 C   0  0  0  0  0
    3.0079   -1.1343   -0.9892 N   0  0  0  0  0
    2.8721    0.2472   -0.4926 C   0  0  0  0  0
    3.8564    0.5978    0.6321 C   0  0  0  0  0
    3.6074    2.0123    1.1634 C   0  0  0  0  0
    4.6189    2.3813    2.2538 C   0  0  0  0  0
    4.4780    3.8277    2.7205 C   0  0  0  0  0
    3.1585    4.0855    3.4203 C   0  0  0  0  0
    2.1951    4.5319    2.7909 O   0  0  0  0  0
    2.9871    3.7853    4.8750 C   0  0  0  0  0
    4.0362    3.2842    5.6590 C   0  0  0  0  0
    3.8416    3.0253    7.0205 C   0  0  0  0  0
    2.6009    3.2587    7.6102 C   0  0  0  0  0
    1.5490    3.7494    6.8407 C   0  0  0  0  0
    1.7412    4.0102    5.4850 C   0  0  0  0  0
    0.6474    4.4890    4.8119 O   0  0  0  0  0
    3.5734   -4.0632   -4.0749 C   0  0  0  0  0
    4.2597   -5.1813   -3.7980 N   0  0  0  0  0
    4.1349   -5.9966   -4.9088 O   0  0  0  0  0
    3.4129   -5.3568   -5.8640 C   0  0  0  0  0
    3.0983   -5.8507   -7.1275 C   0  0  0  0  0
    2.3647   -4.9981   -7.9602 C   0  0  0  0  0
    1.9783   -3.7242   -7.5321 C   0  0  0  0  0
    2.3057   -3.2642   -6.2483 C   0  0  0  0  0
    3.0357   -4.1127   -5.3944 C   0  0  0  0  0
    2.0126   -0.6346   -2.8012 H   0  0  0  0  0
    0.9740   -1.3221   -1.5447 H   0  0  0  0  0
    1.3028   -2.8648   -3.4476 H   0  0  0  0  0
    1.8745   -3.5714   -1.9299 H   0  0  0  0  0
    4.3820   -3.5632   -1.4450 H   0  0  0  0  0
    5.4629   -2.8738   -2.6737 H   0  0  0  0  0
    5.1142   -1.3230   -0.8122 H   0  0  0  0  0
    4.5630   -0.6318   -2.3473 H   0  0  0  0  0
    1.8551    0.3753   -0.0986 H   0  0  0  0  0
    2.9886    0.9656   -1.3148 H   0  0  0  0  0
    4.8875    0.5459    0.2659 H   0  0  0  0  0
    3.7601   -0.1259    1.4504 H   0  0  0  0  0
    2.5876    2.0741    1.5606 H   0  0  0  0  0
    3.6790    2.7309    0.3376 H   0  0  0  0  0
    5.6342    2.2450    1.8619 H   0  0  0  0  0
    4.5076    1.6937    3.0997 H   0  0  0  0  0
    4.5401    4.5106    1.8636 H   0  0  0  0  0
    5.3109    4.1122    3.3708 H   0  0  0  0  0
    5.0183    3.0812    5.2446 H   0  0  0  0  0
    4.6612    2.6397    7.6233 H   0  0  0  0  0
    2.4505    3.0575    8.6681 H   0  0  0  0  0
    0.5777    3.9306    7.2936 H   0  0  0  0  0
    0.9112    4.6365    3.8753 H   0  0  0  0  0
    3.4148   -6.8365   -7.4455 H   0  0  0  0  0
    2.0978   -5.3304   -8.9616 H   0  0  0  0  0
    1.4204   -3.0767   -8.2056 H   0  0  0  0  0
    2.0172   -2.2694   -5.9234 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 20 52  1  0  0  0
 21 29  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL160817

>  <PubChem CID>
10430685

>  <Formula>
C23H27N3O3

>  <Molecular Weight>
393.487000

>  <IUPAC Name>
6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCCCC(=O)C2=CC=CC=C2O)C3=NOC4=CC=CC=C43

>  <Isomeric SMILES>
C1CN(CCN1CCCCCC(=O)C2=CC=CC=C2O)C3=NOC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C23H27N3O3/c27-20(18-8-3-5-11-21(18)28)10-2-1-7-13-25-14-16-26(17-15-25)23-19-9-4-6-12-22(19)29-24-23/h3-6,8-9,11-12,28H,1-2,7,10,13-17H2

>  <InChI Key>
BWXABDUNWUIBLQ-UHFFFAOYSA-N

