
 BAS 00429920

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.8377    1.3363    3.7878 C   0  0  0  0  0
    1.3120    2.2328    2.7447 N   0  0  0  0  0
    0.1781    1.6635    1.9630 C   0  0  0  0  0
   -1.0782    1.5649    2.8464 C   0  0  0  0  0
   -1.2713    2.7767    3.5762 O   0  0  0  0  0
    2.2939    2.8362    1.9069 C   0  0  0  0  0
    2.0675    4.1250    1.3155 C   0  0  0  0  0
    0.8820    4.8698    1.5158 C   0  0  0  0  0
    0.6685    6.1119    0.9195 C   0  0  0  0  0
    1.6516    6.6615    0.1125 C   0  0  0  0  0
    2.8586    5.9785   -0.0826 C   0  0  0  0  0
    3.0803    4.7291    0.5128 C   0  0  0  0  0
    4.3022    4.0752    0.3472 C   0  0  0  0  0
    4.5138    2.8091    0.8973 C   0  0  0  0  0
    3.5192    2.1965    1.6542 C   0  0  0  0  0
    5.4182    4.7350   -0.3690 C   0  0  0  0  0
    6.5048    4.1604   -0.3889 O   0  0  0  0  0
    5.1493    5.9688   -0.9667 N   0  0  0  0  0
    3.9195    6.6336   -0.8904 C   0  0  0  0  0
    3.6775    7.7461   -1.3585 O   0  0  0  0  0
    6.2429    6.6669   -1.5756 C   0  0  0  0  0
    7.3713    6.9696   -0.7938 C   0  0  0  0  0
    8.4216    7.7185   -1.3219 C   0  0  0  0  0
    8.3646    8.1526   -2.6425 C   0  0  0  0  0
    7.2613    7.8346   -3.4398 C   0  0  0  0  0
    6.1906    7.1001   -2.9136 C   0  0  0  0  0
    5.1254    6.6730   -3.6681 O   0  0  0  0  0
    4.7619    7.5220   -4.7509 C   0  0  0  0  0
    2.6755    1.7987    4.3223 H   0  0  0  0  0
    2.1543    0.3717    3.3749 H   0  0  0  0  0
    1.0670    1.1354    4.5385 H   0  0  0  0  0
    0.4365    0.6768    1.5602 H   0  0  0  0  0
   -0.0689    2.3065    1.1104 H   0  0  0  0  0
   -0.9883    0.7499    3.5712 H   0  0  0  0  0
   -1.9677    1.3787    2.2379 H   0  0  0  0  0
   -0.3656    3.0669    3.8132 H   0  0  0  0  0
    0.0934    4.4837    2.1556 H   0  0  0  0  0
   -0.2610    6.6480    1.0959 H   0  0  0  0  0
    1.4852    7.6352   -0.3448 H   0  0  0  0  0
    5.4625    2.2943    0.7503 H   0  0  0  0  0
    3.7335    1.2075    2.0482 H   0  0  0  0  0
    7.4254    6.6467    0.2430 H   0  0  0  0  0
    9.2805    7.9610   -0.7021 H   0  0  0  0  0
    9.1877    8.7275   -3.0592 H   0  0  0  0  0
    7.2754    8.1526   -4.4770 H   0  0  0  0  0
    5.4712    7.4254   -5.5791 H   0  0  0  0  0
    4.6699    8.5655   -4.4308 H   0  0  0  0  0
    3.7841    7.1952   -5.1171 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
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  3  4  1  0  0  0
  3 32  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
BAS 00429920

>  <PubChem CID>
1101818

>  <Formula>
C22H20N2O4

>  <Molecular Weight>
376.412000

>  <IUPAC Name>
6-[2-hydroxyethyl(methyl)amino]-2-(2-methoxyphenyl)benzo[de]isoquinoline-1,3-dione

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CCO)C1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)C4=CC=CC=C4OC

>  <Isomeric SMILES>
CN(CCO)C1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)C4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C22H20N2O4/c1-23(12-13-25)17-11-10-16-20-14(17)6-5-7-15(20)21(26)24(22(16)27)18-8-3-4-9-19(18)28-2/h3-11,25H,12-13H2,1-2H3

>  <InChI Key>
FSDVCBDDRPLDOH-UHFFFAOYSA-N

