
 CHEMBL94940

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.6541    0.0875   -0.1127 C   0  0  0  0  0
    2.1534    0.0487   -0.1374 C   0  0  0  0  0
    2.8760    1.2520   -0.2270 C   0  0  0  0  0
    4.2854    1.2280   -0.2098 C   0  0  0  0  0
    4.9302   -0.0075   -0.1173 C   0  0  0  0  0
    4.2360   -1.2187   -0.0353 C   0  0  0  0  0
    2.8383   -1.1668   -0.0413 C   0  0  0  0  0
    6.2867    0.2344   -0.1212 N   0  0  0  0  0
    6.5171    1.5830   -0.1395 C   0  0  0  0  0
    5.3008    2.2212   -0.2585 C   0  0  0  0  0
    5.2262    3.6993   -0.4056 C   0  0  0  0  0
    6.5879    4.3510   -0.0559 C   0  0  0  0  0
    7.7654    3.6147   -0.5684 N   0  0  0  0  0
    7.8628    2.2315   -0.0328 C   0  0  0  0  0
    8.4148    2.2232    1.4195 C   0  0  0  0  0
    8.6357    0.8380    1.9901 C   0  0  0  0  0
    7.6377    0.2376    2.7738 C   0  0  0  0  0
    7.7714   -1.0761    3.2475 C   0  0  0  0  0
    8.9402   -1.7988    2.9451 C   0  0  0  0  0
    9.9485   -1.1853    2.1841 C   0  0  0  0  0
    9.7954    0.1168    1.7040 C   0  0  0  0  0
    9.1367   -3.2081    3.4322 C   0  0  0  0  0
    6.6423   -1.6885    4.0317 C   0  0  0  0  0
    0.2255   -0.9193   -0.1717 H   0  0  0  0  0
    0.2734    0.6602   -0.9646 H   0  0  0  0  0
    0.3070    0.5496    0.8172 H   0  0  0  0  0
    2.3554    2.2032   -0.2929 H   0  0  0  0  0
    4.7584   -2.1667    0.0371 H   0  0  0  0  0
    2.2839   -2.1002    0.0317 H   0  0  0  0  0
    6.9975   -0.4797   -0.0324 H   0  0  0  0  0
    4.9674    3.9358   -1.4445 H   0  0  0  0  0
    4.4438    4.1148    0.2384 H   0  0  0  0  0
    6.6030    5.3653   -0.4713 H   0  0  0  0  0
    6.6712    4.4667    1.0317 H   0  0  0  0  0
    8.6123    4.1262   -0.3312 H   0  0  0  0  0
    8.5641    1.6888   -0.6790 H   0  0  0  0  0
    7.7471    2.7738    2.0950 H   0  0  0  0  0
    9.3726    2.7613    1.4507 H   0  0  0  0  0
    6.7237    0.7928    2.9854 H   0  0  0  0  0
   10.8639   -1.7258    1.9519 H   0  0  0  0  0
   10.5873    0.5585    1.1037 H   0  0  0  0  0
   10.0585   -3.6459    3.0352 H   0  0  0  0  0
    8.3077   -3.8442    3.1066 H   0  0  0  0  0
    9.2022   -3.2243    4.5246 H   0  0  0  0  0
    5.8569   -0.9559    4.2432 H   0  0  0  0  0
    7.0032   -2.0668    4.9919 H   0  0  0  0  0
    6.1895   -2.5053    3.4616 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
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  7 29  1  0  0  0
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  9 14  1  0  0  0
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 23 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL94940

>  <PubChem CID>
10709661

>  <Formula>
C21H24N2

>  <Molecular Weight>
304.437000

>  <IUPAC Name>
1-[(3,4-dimethylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=CC2=C(C=C1)NC3=C2CCNC3CC4=CC(=C(C=C4)C)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)NC3=C2CCNC3CC4=CC(=C(C=C4)C)C

>  <InChI Std. ID>
InChI=1S/C21H24N2/c1-13-4-7-19-18(10-13)17-8-9-22-20(21(17)23-19)12-16-6-5-14(2)15(3)11-16/h4-7,10-11,20,22-23H,8-9,12H2,1-3H3

>  <InChI Key>
DTCPBMNVODXPJH-UHFFFAOYSA-N

