
 CHEMBL332060

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.4473   -2.3462    1.2622 C   0  0  0  0  0
    4.7649   -1.2281    0.5201 C   0  0  0  0  0
    5.5395   -0.1380    0.0847 C   0  0  0  0  0
    4.9559    0.9292   -0.5987 C   0  0  0  0  0
    3.5863    0.9342   -0.8433 C   0  0  0  0  0
    2.7974   -0.1305   -0.4046 C   0  0  0  0  0
    3.3765   -1.2194    0.2689 C   0  0  0  0  0
    2.4983   -2.3437    0.7262 C   0  0  0  0  0
    2.6867   -2.8379    1.8285 O   0  0  0  0  0
    1.5364   -2.7305   -0.1960 N   0  0  0  0  0
    0.6019   -3.7801   -0.0749 C   0  0  0  0  0
    0.4738   -4.5955    1.0514 C   0  0  0  0  0
   -0.4401   -5.6601    1.0639 C   0  0  0  0  0
   -1.2130   -5.9407   -0.0674 C   0  0  0  0  0
   -1.1385   -5.0827   -1.1693 C   0  0  0  0  0
   -0.2369   -4.0122   -1.1715 C   0  0  0  0  0
   -2.1473   -7.1016   -0.1559 C   0  0  0  0  0
   -3.2130   -6.9051   -0.7434 O   0  0  0  0  0
   -1.8222   -8.3373    0.4289 N   0  0  0  0  0
   -2.8201   -9.4093    0.3910 C   0  0  0  0  0
   -3.3339   -9.8122    1.7649 C   0  0  0  0  0
   -2.2409  -10.4654    2.5951 C   0  0  0  0  0
   -1.2553   -9.5151    2.9975 O   0  0  0  0  0
   -0.2774   -9.3569    2.0504 C   0  0  0  0  0
    1.0194   -9.6839    2.4499 C   0  0  0  0  0
    2.0926   -9.4603    1.5892 C   0  0  0  0  0
    1.8702   -8.8942    0.3359 C   0  0  0  0  0
    0.5768   -8.5339   -0.0531 C   0  0  0  0  0
   -0.5098   -8.7444    0.8078 C   0  0  0  0  0
    6.5375   -2.2780    1.1678 H   0  0  0  0  0
    5.1557   -3.3185    0.8554 H   0  0  0  0  0
    5.2036   -2.2981    2.3276 H   0  0  0  0  0
    6.6108   -0.1135    0.2798 H   0  0  0  0  0
    5.5714    1.7637   -0.9279 H   0  0  0  0  0
    3.1302    1.7751   -1.3601 H   0  0  0  0  0
    1.7239   -0.0817   -0.5667 H   0  0  0  0  0
    1.5502   -2.2612   -1.0913 H   0  0  0  0  0
    1.0806   -4.4421    1.9381 H   0  0  0  0  0
   -0.5210   -6.2689    1.9611 H   0  0  0  0  0
   -1.7728   -5.2507   -2.0351 H   0  0  0  0  0
   -0.1963   -3.3736   -2.0525 H   0  0  0  0  0
   -3.6794   -9.1031   -0.2177 H   0  0  0  0  0
   -2.3808  -10.2718   -0.1303 H   0  0  0  0  0
   -4.1547  -10.5247    1.6383 H   0  0  0  0  0
   -3.7245   -8.9307    2.2831 H   0  0  0  0  0
   -1.7878  -11.3244    2.0813 H   0  0  0  0  0
   -2.6883  -10.8554    3.5160 H   0  0  0  0  0
    1.1924  -10.1010    3.4395 H   0  0  0  0  0
    3.1014   -9.7169    1.9015 H   0  0  0  0  0
    2.7064   -8.7199   -0.3367 H   0  0  0  0  0
    0.4293   -8.0980   -1.0379 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 29  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  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 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL332060

>  <PubChem CID>
10620180

>  <Formula>
C24H22N2O3

>  <Molecular Weight>
386.451000

>  <IUPAC Name>
N-[4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)phenyl]-2-methylbenzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCOC4=CC=CC=C43

>  <Isomeric SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCOC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C24H22N2O3/c1-17-7-2-3-8-20(17)23(27)25-19-13-11-18(12-14-19)24(28)26-15-6-16-29-22-10-5-4-9-21(22)26/h2-5,7-14H,6,15-16H2,1H3,(H,25,27)

>  <InChI Key>
ANEOJOLPJYSKDP-UHFFFAOYSA-N

