
 CHEMBL80230

 53 57  0  0  0  0  0  0  0  0999 V2000
    0.7811    1.1657   -0.1640 C   0  0  0  0  0
   -0.7714    1.1142   -0.1471 C   0  0  0  0  0
   -1.2648   -0.0876   -0.8550 N   0  0  0  0  0
   -0.6330   -1.3377   -0.3934 C   0  0  0  0  0
    0.9062   -1.2091   -0.4772 C   0  0  0  0  0
    1.4777   -0.0680    0.2804 N   0  0  0  0  0
    1.3716   -0.2306    1.7397 C   0  0  0  0  0
    2.1189   -1.4341    2.2769 C   0  0  0  0  0
    3.5242   -1.4400    2.3377 C   0  0  0  0  0
    4.2494   -2.5410    2.8437 C   0  0  0  0  0
    3.5025   -3.6615    3.2560 C   0  0  0  0  0
    2.1064   -3.6795    3.1860 C   0  0  0  0  0
    1.4190   -2.5661    2.7085 C   0  0  0  0  0
    4.1430   -4.7649    3.7603 O   0  0  0  0  0
    5.7283   -2.4738    2.9411 C   0  0  0  0  0
    6.5495   -3.5346    2.5219 C   0  0  0  0  0
    7.9417   -3.4714    2.6387 C   0  0  0  0  0
    8.5464   -2.3345    3.1661 C   0  0  0  0  0
    7.7597   -1.2632    3.5772 C   0  0  0  0  0
    6.3668   -1.3348    3.4683 C   0  0  0  0  0
   -2.6410   -0.0918   -1.0964 C   0  0  0  0  0
   -3.1716    0.8238   -2.0304 C   0  0  0  0  0
   -4.5433    0.8592   -2.3672 C   0  0  0  0  0
   -5.4430   -0.0202   -1.7715 C   0  0  0  0  0
   -4.9180   -0.9020   -0.8569 C   0  0  0  0  0
   -3.5726   -0.9511   -0.5261 C   0  0  0  0  0
   -3.3293   -1.9271    0.4391 O   0  0  0  0  0
   -4.5965   -2.4708    0.6698 C   0  0  0  0  0
   -4.8178   -3.3698    1.4660 O   0  0  0  0  0
   -5.5445   -1.8572   -0.1113 N   0  0  0  0  0
    1.1031    1.3707   -1.1937 H   0  0  0  0  0
    1.1241    2.0247    0.4257 H   0  0  0  0  0
   -1.1406    2.0320   -0.6199 H   0  0  0  0  0
   -1.1356    1.1099    0.8878 H   0  0  0  0  0
   -0.9223   -1.5640    0.6383 H   0  0  0  0  0
   -0.9419   -2.1750   -1.0307 H   0  0  0  0  0
    1.3731   -2.1536   -0.1786 H   0  0  0  0  0
    1.1853   -1.0780   -1.5320 H   0  0  0  0  0
    0.3281   -0.2699    2.0761 H   0  0  0  0  0
    1.8020    0.6532    2.2301 H   0  0  0  0  0
    4.0617   -0.5656    1.9726 H   0  0  0  0  0
    1.5388   -4.5472    3.5074 H   0  0  0  0  0
    0.3320   -2.5921    2.6674 H   0  0  0  0  0
    3.4837   -5.4358    3.9947 H   0  0  0  0  0
    6.1023   -4.4342    2.1044 H   0  0  0  0  0
    8.5487   -4.3142    2.3213 H   0  0  0  0  0
    9.6279   -2.2852    3.2596 H   0  0  0  0  0
    8.2249   -0.3732    3.9915 H   0  0  0  0  0
    5.7759   -0.4908    3.8182 H   0  0  0  0  0
   -2.4974    1.5084   -2.5430 H   0  0  0  0  0
   -4.8916    1.5755   -3.1079 H   0  0  0  0  0
   -6.4964   -0.0053   -2.0216 H   0  0  0  0  0
   -6.5222   -2.0949   -0.0976 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL80230

>  <PubChem CID>
44315406

>  <Formula>
C24H23N3O3

>  <Molecular Weight>
401.466000

>  <IUPAC Name>
7-[4-[(4-hydroxy-3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CC2=CC(=C(C=C2)O)C3=CC=CC=C3)C4=CC=CC5=C4OC(=O)N5

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC(=C(C=C2)O)C3=CC=CC=C3)C4=CC=CC5=C4OC(=O)N5

>  <InChI Std. ID>
InChI=1S/C24H23N3O3/c28-22-10-9-17(15-19(22)18-5-2-1-3-6-18)16-26-11-13-27(14-12-26)21-8-4-7-20-23(21)30-24(29)25-20/h1-10,15,28H,11-14,16H2,(H,25,29)

>  <InChI Key>
AIPVMDNBQLPSHM-UHFFFAOYSA-N

