
 477313-09-0

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.0302    0.0021   -3.2810 C   0  0  0  0  0
    3.5126    0.9633   -2.2935 N   0  0  0  0  0
    3.2146    0.2528   -1.0349 C   0  0  0  0  0
    4.4897    2.0631   -2.1086 C   0  0  0  0  0
    3.9540    3.1738   -1.1822 C   0  0  0  0  0
    4.9442    4.3506   -0.9731 C   0  0  0  0  0
    4.3300    5.3238    0.0739 C   0  0  0  0  0
    5.3395    6.3492    0.5190 C   0  0  0  0  0
    4.9477    7.6460    0.8785 C   0  0  0  0  0
    5.8966    8.5514    1.3639 C   0  0  0  0  0
    7.2350    8.1650    1.4927 C   0  0  0  0  0
    7.6323    6.8738    1.1289 C   0  0  0  0  0
    6.6838    5.9640    0.6357 C   0  0  0  0  0
    7.0499    4.5942    0.2103 C   0  0  0  0  0
    8.1683    4.1514    0.4178 O   0  0  0  0  0
    6.1279    3.8286   -0.4411 O   0  0  0  0  0
    5.1997    5.0891   -2.3027 C   0  0  0  0  0
    4.1303    5.7174   -2.9774 C   0  0  0  0  0
    4.3446    6.3942   -4.1815 C   0  0  0  0  0
    5.6246    6.4550   -4.7350 C   0  0  0  0  0
    6.6933    5.8345   -4.0859 C   0  0  0  0  0
    6.4879    5.1544   -2.8814 C   0  0  0  0  0
    5.8891    7.3074   -6.2454 Cl  0  0  0  0  0
   -0.3409    0.1552    3.7660 Cl  0  0  0  0  0
    4.2148    0.5069   -4.2531 H   0  0  0  0  0
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    4.9765   -0.4666   -2.9283 H   0  0  0  0  0
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    2.5696   -0.6317   -1.2278 H   0  0  0  0  0
    4.1466   -0.0851   -0.5298 H   0  0  0  0  0
    4.7015    2.5240   -3.0988 H   0  0  0  0  0
    5.4470    1.6638   -1.7038 H   0  0  0  0  0
    3.7651    2.7348   -0.1819 H   0  0  0  0  0
    2.9860    3.5460   -1.5813 H   0  0  0  0  0
    3.3720    5.7864   -0.2464 H   0  0  0  0  0
    4.1010    4.7266    0.9841 H   0  0  0  0  0
    3.9101    7.9463    0.8026 H   0  0  0  0  0
    5.5927    9.5496    1.6506 H   0  0  0  0  0
    7.9652    8.8671    1.8735 H   0  0  0  0  0
    8.6722    6.5885    1.2250 H   0  0  0  0  0
    3.1286    5.6867   -2.5716 H   0  0  0  0  0
    3.5136    6.8723   -4.6842 H   0  0  0  0  0
    7.6865    5.8777   -4.5155 H   0  0  0  0  0
    7.3380    4.6820   -2.4124 H   0  0  0  0  0
    0.4378   -0.7495    3.0823 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
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  7 36  1  0  0  0
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M  END

>  <Chemical Name>
477313-09-0

>  <PubChem CID>
9907171

>  <Formula>
C19H21Cl2NO2

>  <Molecular Weight>
366.282000

>  <IUPAC Name>
3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-4H-isochromen-1-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CCC1(CC2=CC=CC=C2C(=O)O1)C3=CC=C(C=C3)Cl.Cl

>  <Isomeric SMILES>
CN(C)CCC1(CC2=CC=CC=C2C(=O)O1)C3=CC=C(C=C3)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C19H20ClNO2.ClH/c1-21(2)12-11-19(15-7-9-16(20)10-8-15)13-14-5-3-4-6-17(14)18(22)23-19;/h3-10H,11-13H2,1-2H3;1H

>  <InChI Key>
AJPGLOWFIBOGMH-UHFFFAOYSA-N

