
 CHEMBL1173492

 52 53  0  0  0  0  0  0  0  0999 V2000
    1.0868    0.0141   -0.7700 C   0  0  0  0  0
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    7.4766    1.4867   -0.5916 O   0  0  0  0  0
    6.7686    2.5281    0.0777 C   0  0  0  0  0
    5.3554    2.6545   -0.5519 C   0  0  0  0  0
    4.6539    1.3291   -0.5896 C   0  0  0  0  0
    3.2574    1.2708   -0.6792 C   0  0  0  0  0
    6.6605    2.2470    1.6164 C   0  0  0  0  0
    8.0247    2.0593    2.3107 C   0  0  0  0  0
    7.8804    1.8378    3.7689 N   0  0  0  0  0
    7.2437    0.5434    4.0808 C   0  0  0  0  0
    9.2020    1.8953    4.4144 C   0  0  0  0  0
    7.5071    3.8581   -0.1567 C   0  0  0  0  0
    6.9962    5.0666    0.3678 C   0  0  0  0  0
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    8.8371    6.3057   -0.6045 C   0  0  0  0  0
    9.3578    5.1211   -1.1286 C   0  0  0  0  0
    8.7026    3.9060   -0.9087 C   0  0  0  0  0
    9.6618    7.8278   -0.8883 Cl  0  0  0  0  0
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    5.3302   -2.0035   -0.5066 H   0  0  0  0  0
    7.2631   -0.2952    0.4712 H   0  0  0  0  0
    7.2915   -0.4092   -1.3142 H   0  0  0  0  0
    5.4103    3.0257   -1.5986 H   0  0  0  0  0
    4.7557    3.3826    0.0362 H   0  0  0  0  0
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    9.8751    1.0990    4.0247 H   0  0  0  0  0
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    6.0833    5.0762    0.9472 H   0  0  0  0  0
    7.2526    7.1946    0.5496 H   0  0  0  0  0
   10.2713    5.1412   -1.7100 H   0  0  0  0  0
    9.1351    3.0103   -1.3338 H   0  0  0  0  0
    1.6078   -2.5120   -0.7094 H   0  0  0  0  0
    2.9896   -3.0803    0.2772 H   0  0  0  0  0
    3.0885   -3.1008   -1.5252 H   0  0  0  0  0
    1.7765   -1.9259    2.4286 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 27  1  0  0  0
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  3  4  1  0  0  0
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  4  5  2  0  0  0
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  5 10  1  0  0  0
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  6  7  1  0  0  0
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  6 31  1  0  0  0
  7  8  1  0  0  0
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  9 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1173492

>  <PubChem CID>
49799536

>  <Formula>
C21H27Cl2NO

>  <Molecular Weight>
380.353000

>  <IUPAC Name>
2-[3-(4-chlorophenyl)-6,7-dimethyl-1,4-dihydroisochromen-3-yl]-N,N-dimethylethanamine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(C=C2COC(CC2=C1)(CCN(C)C)C3=CC=C(C=C3)Cl)C.Cl

>  <Isomeric SMILES>
CC1=C(C=C2COC(CC2=C1)(CCN(C)C)C3=CC=C(C=C3)Cl)C.Cl

>  <InChI Std. ID>
InChI=1S/C21H26ClNO.ClH/c1-15-11-17-13-21(9-10-23(3)4,19-5-7-20(22)8-6-19)24-14-18(17)12-16(15)2;/h5-8,11-12H,9-10,13-14H2,1-4H3;1H

>  <InChI Key>
BQXJEDPKUFGHMY-UHFFFAOYSA-N

