
 CHEMBL1770605

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.4484   -0.4868    0.9082 C   0  0  0  0  0
    1.0604    0.8401    0.5747 O   0  0  0  0  0
    2.0615    1.7106    0.2479 C   0  0  0  0  0
    1.6383    2.9940   -0.0857 C   0  0  0  0  0
    2.5614    3.9893   -0.4378 C   0  0  0  0  0
    3.9425    3.7384   -0.4610 C   0  0  0  0  0
    4.3420    2.4284   -0.1321 C   0  0  0  0  0
    3.4216    1.4287    0.2203 C   0  0  0  0  0
    4.9034    4.7318   -0.8095 N   0  0  0  0  0
    4.5357    6.1338   -0.4798 C   0  0  0  0  0
    5.5240    7.1890   -0.9340 C   0  0  0  0  0
    6.6081    7.5917   -0.1338 C   0  0  0  0  0
    7.4710    8.6219   -0.5581 C   0  0  0  0  0
    7.2739    9.2073   -1.8117 C   0  0  0  0  0
    6.2291    8.7801   -2.6320 C   0  0  0  0  0
    5.3617    7.7799   -2.1981 C   0  0  0  0  0
    8.4781    8.9612    0.3112 O   0  0  0  0  0
    9.3412   10.0225   -0.0698 C   0  0  0  0  0
    6.8690    7.0425    1.0970 O   0  0  0  0  0
    6.9521    5.6109    1.1756 C   0  0  0  0  0
    7.2881    4.8574   -0.0931 C   0  0  0  0  0
    8.6367    4.5759   -0.3803 C   0  0  0  0  0
    8.9898    3.8731   -1.5310 C   0  0  0  0  0
    8.0025    3.4467   -2.4116 C   0  0  0  0  0
    6.6630    3.7343   -2.1456 C   0  0  0  0  0
    6.2820    4.4521   -0.9961 C   0  0  0  0  0
    0.5412   -1.0502    1.1462 H   0  0  0  0  0
    2.0905   -0.5002    1.7950 H   0  0  0  0  0
    1.9343   -0.9800    0.0599 H   0  0  0  0  0
    0.5762    3.2274   -0.0793 H   0  0  0  0  0
    2.1513    4.9550   -0.7116 H   0  0  0  0  0
    5.3960    2.1597   -0.1252 H   0  0  0  0  0
    3.8107    0.4473    0.4680 H   0  0  0  0  0
    3.5887    6.3918   -0.9688 H   0  0  0  0  0
    4.3413    6.2440    0.5951 H   0  0  0  0  0
    7.9232    9.9908   -2.1862 H   0  0  0  0  0
    6.0906    9.2296   -3.6121 H   0  0  0  0  0
    4.5536    7.4592   -2.8526 H   0  0  0  0  0
   10.0543   10.1827    0.7448 H   0  0  0  0  0
    8.7853   10.9553   -0.2116 H   0  0  0  0  0
    9.9140    9.7618   -0.9658 H   0  0  0  0  0
    7.7262    5.3948    1.9232 H   0  0  0  0  0
    6.0326    5.2239    1.6301 H   0  0  0  0  0
    9.4194    4.9126    0.2964 H   0  0  0  0  0
   10.0353    3.6637   -1.7407 H   0  0  0  0  0
    8.2711    2.9018   -3.3124 H   0  0  0  0  0
    5.9001    3.4139   -2.8514 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1770605

>  <PubChem CID>
53230956

>  <Formula>
C22H21NO3

>  <Molecular Weight>
347.414000

>  <IUPAC Name>
4-methoxy-11-(4-methoxyphenyl)-6,12-dihydrobenzo[c][1,5]benzoxazocine

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2CC3=C(C(=CC=C3)OC)OCC4=CC=CC=C42

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2CC3=C(C(=CC=C3)OC)OCC4=CC=CC=C42

>  <InChI Std. ID>
InChI=1S/C22H21NO3/c1-24-19-12-10-18(11-13-19)23-14-16-7-5-9-21(25-2)22(16)26-15-17-6-3-4-8-20(17)23/h3-13H,14-15H2,1-2H3

>  <InChI Key>
CXECQEHGEUAWCP-UHFFFAOYSA-N

