
 CHEMBL1172605

 45 46  0  0  0  0  0  0  0  0999 V2000
    6.0632   -0.6822   -2.4428 C   0  0  0  0  0
    5.1179    0.2397   -1.7922 N   0  0  0  0  0
    4.5464   -0.4108   -0.5978 C   0  0  0  0  0
    5.8028    1.5136   -1.4717 C   0  0  0  0  0
    4.8251    2.5898   -0.9556 C   0  0  0  0  0
    5.5009    3.9561   -0.6649 C   0  0  0  0  0
    4.4368    4.9224   -0.0740 C   0  0  0  0  0
    5.0907    6.1902    0.4116 C   0  0  0  0  0
    4.4470    7.4310    0.3080 C   0  0  0  0  0
    5.0552    8.5776    0.8286 C   0  0  0  0  0
    6.3043    8.4877    1.4533 C   0  0  0  0  0
    6.9558    7.2539    1.5505 C   0  0  0  0  0
    6.3522    6.1029    1.0211 C   0  0  0  0  0
    7.0127    4.7777    1.0473 C   0  0  0  0  0
    8.0346    4.5982    1.6910 O   0  0  0  0  0
    6.4867    3.7566    0.3092 O   0  0  0  0  0
    6.0922    4.5502   -1.9595 C   0  0  0  0  0
    7.4774    4.7915   -2.1016 C   0  0  0  0  0
    7.9868    5.3344   -3.2847 C   0  0  0  0  0
    7.1309    5.6416   -4.3437 C   0  0  0  0  0
    5.7612    5.4030   -4.2230 C   0  0  0  0  0
    5.2431    4.8617   -3.0434 C   0  0  0  0  0
    7.8335    6.3841   -5.9571 Br  0  0  0  0  0
   -0.0343   -2.8981   -1.9431 Cl  0  0  0  0  0
    6.4627   -0.2317   -3.3763 H   0  0  0  0  0
    5.5469   -1.6229   -2.7338 H   0  0  0  0  0
    6.9123   -0.9312   -1.7670 H   0  0  0  0  0
    3.6965    0.1765   -0.1973 H   0  0  0  0  0
    4.1198   -1.4026   -0.8620 H   0  0  0  0  0
    5.3149   -0.5489    0.1945 H   0  0  0  0  0
    6.2716    1.9069   -2.4008 H   0  0  0  0  0
    6.6119    1.3446   -0.7255 H   0  0  0  0  0
    4.3742    2.2383   -0.0054 H   0  0  0  0  0
    4.0065    2.7162   -1.6962 H   0  0  0  0  0
    4.0173    4.4301    0.8316 H   0  0  0  0  0
    3.5805    5.1246   -0.7521 H   0  0  0  0  0
    3.4717    7.5051   -0.1573 H   0  0  0  0  0
    4.5548    9.5340    0.7557 H   0  0  0  0  0
    6.7700    9.3781    1.8579 H   0  0  0  0  0
    7.9287    7.1990    2.0225 H   0  0  0  0  0
    8.1713    4.5607   -1.3069 H   0  0  0  0  0
    9.0500    5.5160   -3.3781 H   0  0  0  0  0
    5.0957    5.6380   -5.0437 H   0  0  0  0  0
    4.1777    4.6878   -2.9769 H   0  0  0  0  0
    0.4974   -2.5587   -0.7207 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
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 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 43  1  0  0  0
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 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1172605

>  <PubChem CID>
49798988

>  <Formula>
C19H21BrClNO2

>  <Molecular Weight>
410.736000

>  <IUPAC Name>
3-(4-bromophenyl)-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)Br.Cl

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

>  <InChI Std. ID>
InChI=1S/C19H20BrNO2.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>
AOQJDDAQAZWUAS-UHFFFAOYSA-N

