
 CHEMBL93129

 52 55  0  0  0  0  0  0  0  0999 V2000
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    0.3279    0.4540    0.6312 H   0  0  0  0  0
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    4.8128   -2.2045   -0.4662 H   0  0  0  0  0
    2.3386   -2.1727   -0.4141 H   0  0  0  0  0
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    4.5064    4.0377    0.4447 H   0  0  0  0  0
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    7.4851   -3.2746    4.7956 H   0  0  0  0  0
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   11.8908   -3.5285    1.9577 H   0  0  0  0  0
    8.7753    5.2784   -1.4572 H   0  0  0  0  0
    9.7295    3.8155   -1.2814 H   0  0  0  0  0
    9.2263    4.7276    0.1615 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL93129

>  <PubChem CID>
10810106

>  <Formula>
C22H25ClN2O2

>  <Molecular Weight>
384.904000

>  <IUPAC Name>
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C1)NC3=C2CCN(C3CC4=C(C(=C(C=C4)OC)OC)Cl)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)NC3=C2CCN(C3CC4=C(C(=C(C=C4)OC)OC)Cl)C

>  <InChI Std. ID>
InChI=1S/C22H25ClN2O2/c1-13-5-7-17-16(11-13)15-9-10-25(2)18(21(15)24-17)12-14-6-8-19(26-3)22(27-4)20(14)23/h5-8,11,18,24H,9-10,12H2,1-4H3

>  <InChI Key>
CHJQFMGZGSIDDD-UHFFFAOYSA-N

