
 CHEMBL3586333

 48 51  0  0  0  0  0  0  0  0999 V2000
    4.2142   -0.6954    3.1799 C   0  0  0  0  0
    3.4234    0.4760    3.0631 O   0  0  0  0  0
    3.9656    1.5885    2.4771 C   0  0  0  0  0
    3.0658    2.6708    2.4562 C   0  0  0  0  0
    3.3991    3.9278    1.9240 C   0  0  0  0  0
    4.6919    4.0619    1.3985 C   0  0  0  0  0
    5.6031    2.9885    1.3607 C   0  0  0  0  0
    5.2337    1.7496    1.9078 C   0  0  0  0  0
    6.1598    0.7393    1.9300 O   0  0  0  0  0
    6.4139    0.2249    0.6160 C   0  0  0  0  0
    7.5245    0.9988   -0.1128 C   0  0  0  0  0
    7.2222    2.3946   -0.4825 N   0  0  0  0  0
    6.9542    3.2034    0.7207 C   0  0  0  0  0
    6.1821    2.4681   -1.5251 C   0  0  0  0  0
    5.8747    3.8552   -2.0286 C   0  0  0  0  0
    4.5602    4.3139   -2.0745 C   0  0  0  0  0
    4.1950    5.5446   -2.5002 N   0  0  0  0  0
    5.1869    6.3554   -2.9241 C   0  0  0  0  0
    6.5230    5.9903   -2.9428 C   0  0  0  0  0
    6.8686    4.7209   -2.4930 C   0  0  0  0  0
    2.4346    5.0562    1.9035 C   0  0  0  0  0
    1.4787    5.2301    2.9209 C   0  0  0  0  0
    0.5649    6.2882    2.8822 C   0  0  0  0  0
    0.5859    7.2086    1.8396 C   0  0  0  0  0
    1.5251    7.0661    0.8253 C   0  0  0  0  0
    2.4315    6.0010    0.8573 C   0  0  0  0  0
   -0.6021    6.4536    4.1375 Cl  0  0  0  0  0
    3.6165   -1.4446    3.7086 H   0  0  0  0  0
    5.1129   -0.5175    3.7780 H   0  0  0  0  0
    4.4486   -1.1111    2.1957 H   0  0  0  0  0
    2.0712    2.5024    2.8666 H   0  0  0  0  0
    5.0099    5.0242    0.9974 H   0  0  0  0  0
    6.7614   -0.8052    0.7592 H   0  0  0  0  0
    5.4916    0.1500    0.0264 H   0  0  0  0  0
    7.8035    0.4460   -1.0186 H   0  0  0  0  0
    8.4226    1.0025    0.5186 H   0  0  0  0  0
    7.7334    3.0310    1.4761 H   0  0  0  0  0
    7.0787    4.2620    0.4600 H   0  0  0  0  0
    5.2519    1.9933   -1.1914 H   0  0  0  0  0
    6.5146    1.8897   -2.3977 H   0  0  0  0  0
    3.7329    3.6909   -1.7411 H   0  0  0  0  0
    4.8697    7.3380   -3.2602 H   0  0  0  0  0
    7.2794    6.6825   -3.2990 H   0  0  0  0  0
    7.9098    4.4070   -2.4917 H   0  0  0  0  0
    1.4422    4.5437    3.7633 H   0  0  0  0  0
   -0.1227    8.0312    1.8107 H   0  0  0  0  0
    1.5547    7.7744    0.0006 H   0  0  0  0  0
    3.1335    5.9174    0.0296 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  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
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 10 34  1  0  0  0
 11 12  1  0  0  0
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 12 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
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 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 27  1  0  0  0
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 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3586333

>  <PubChem CID>
122180270

>  <Formula>
C22H21ClN2O2

>  <Molecular Weight>
380.872000

>  <IUPAC Name>
7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=CC2=C1OCCN(C2)CC3=CN=CC=C3)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
COC1=CC(=CC2=C1OCCN(C2)CC3=CN=CC=C3)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H21ClN2O2/c1-26-21-12-18(17-5-2-6-20(23)11-17)10-19-15-25(8-9-27-22(19)21)14-16-4-3-7-24-13-16/h2-7,10-13H,8-9,14-15H2,1H3

>  <InChI Key>
BMLFWVCUWBTTCC-UHFFFAOYSA-N

