
 AC1LEVMS

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.8158   -0.9454   -0.7581 C   0  0  0  0  0
    2.9444   -0.5158   -0.0082 O   0  0  0  0  0
    3.4310    0.7316   -0.2837 C   0  0  0  0  0
    2.8627    1.6626   -1.1550 C   0  0  0  0  0
    3.4792    2.9038   -1.3578 C   0  0  0  0  0
    4.6743    3.2217   -0.7000 C   0  0  0  0  0
    5.2235    2.2993    0.1968 C   0  0  0  0  0
    4.6051    1.0612    0.3954 C   0  0  0  0  0
    5.3006    4.5521   -0.9587 C   0  0  0  0  0
    4.5862    5.4780   -1.3377 O   0  0  0  0  0
    6.7780    4.7365   -0.7894 C   0  0  0  0  0
    7.5125    3.6522   -1.1716 N   0  0  0  0  0
    8.8478    3.7383   -1.0521 C   0  0  0  0  0
    9.4998    4.8528   -0.5624 C   0  0  0  0  0
    8.7466    5.9652   -0.1732 C   0  0  0  0  0
    9.3901    7.1073    0.3322 C   0  0  0  0  0
    8.6595    8.2264    0.7273 C   0  0  0  0  0
    7.2749    8.2180    0.6245 C   0  0  0  0  0
    6.6198    7.0883    0.1290 C   0  0  0  0  0
    7.3367    5.9360   -0.2860 C   0  0  0  0  0
    1.5976   -1.9784   -0.4704 H   0  0  0  0  0
    2.0252   -0.9374   -1.8331 H   0  0  0  0  0
    0.9353   -0.3395   -0.5214 H   0  0  0  0  0
    1.9419    1.4585   -1.6906 H   0  0  0  0  0
    3.0261    3.6201   -2.0408 H   0  0  0  0  0
    6.1339    2.5190    0.7466 H   0  0  0  0  0
    5.0490    0.3440    1.0821 H   0  0  0  0  0
    9.4015    2.8580   -1.3672 H   0  0  0  0  0
   10.5829    4.8478   -0.4882 H   0  0  0  0  0
   10.4744    7.1356    0.4233 H   0  0  0  0  0
    9.1724    9.1035    1.1136 H   0  0  0  0  0
    6.6988    9.0892    0.9266 H   0  0  0  0  0
    5.5337    7.1211    0.0642 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  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 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 20  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
M  END

>  <Chemical Name>
AC1LEVMS

>  <PubChem CID>
693112

>  <Formula>
C17H13NO2

>  <Molecular Weight>
263.296000

>  <IUPAC Name>
isoquinolin-1-yl-(4-methoxyphenyl)methanone

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=C(C=C1)C(=O)C2=NC=CC3=CC=CC=C32

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C(=O)C2=NC=CC3=CC=CC=C32

>  <InChI Std. ID>
InChI=1S/C17H13NO2/c1-20-14-8-6-13(7-9-14)17(19)16-15-5-3-2-4-12(15)10-11-18-16/h2-11H,1H3

>  <InChI Key>
AEHSAUPWRMSRNX-UHFFFAOYSA-N

