
 CHEMBL338081

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.9702   -0.1287    0.0145 C   0  0  0  0  0
    2.4157   -0.1430    0.0183 N   0  0  0  0  0
    3.1992    0.9782    0.0381 C   0  0  0  0  0
    4.5231    0.5972    0.0110 C   0  0  0  0  0
    5.6612    1.5679    0.0428 C   0  0  0  0  0
    5.2057    2.9371   -0.3278 N   0  0  0  0  0
    3.9629    3.3011    0.4065 C   0  0  0  0  0
    2.7551    2.3976    0.0481 C   0  0  0  0  0
    6.2568    3.9317   -0.0327 C   0  0  0  0  0
    7.5418    3.7305   -0.8507 C   0  0  0  0  0
    8.5764    4.8096   -0.5436 C   0  0  0  0  0
    8.9067    4.7360    0.8397 O   0  0  0  0  0
    9.9232    5.6653    1.2087 C   0  0  0  0  0
   10.1518    5.6153    2.7004 C   0  0  0  0  0
   10.6115    6.7552    3.3765 C   0  0  0  0  0
   10.8533    6.7175    4.7516 C   0  0  0  0  0
   10.6484    5.5384    5.4656 C   0  0  0  0  0
   10.2076    4.3945    4.8046 C   0  0  0  0  0
    9.9676    4.4310    3.4300 C   0  0  0  0  0
    4.5504   -0.8249   -0.0068 C   0  0  0  0  0
    5.5898   -1.7779   -0.0251 C   0  0  0  0  0
    5.2811   -3.1401   -0.0330 C   0  0  0  0  0
    3.9563   -3.5623   -0.0200 C   0  0  0  0  0
    2.9053   -2.6391   -0.0009 C   0  0  0  0  0
    3.2204   -1.2690    0.0040 C   0  0  0  0  0
    0.5763   -1.1364   -0.1248 H   0  0  0  0  0
    0.6322    0.5068   -0.8083 H   0  0  0  0  0
    0.6302    0.2720    0.9730 H   0  0  0  0  0
    6.0995    1.5594    1.0490 H   0  0  0  0  0
    6.4192    1.2279   -0.6710 H   0  0  0  0  0
    4.1435    3.2535    1.4898 H   0  0  0  0  0
    3.6795    4.3353    0.1741 H   0  0  0  0  0
    1.9511    2.5565    0.7746 H   0  0  0  0  0
    2.3769    2.6650   -0.9456 H   0  0  0  0  0
    6.4862    3.9296    1.0406 H   0  0  0  0  0
    5.8702    4.9308   -0.2728 H   0  0  0  0  0
    7.3117    3.7384   -1.9224 H   0  0  0  0  0
    7.9895    2.7597   -0.6095 H   0  0  0  0  0
    8.1778    5.8027   -0.7787 H   0  0  0  0  0
    9.4757    4.6359   -1.1454 H   0  0  0  0  0
    9.6067    6.6736    0.9165 H   0  0  0  0  0
   10.8571    5.4130    0.6938 H   0  0  0  0  0
   10.7805    7.6837    2.8361 H   0  0  0  0  0
   11.2018    7.6091    5.2663 H   0  0  0  0  0
   10.8339    5.5101    6.5358 H   0  0  0  0  0
   10.0487    3.4723    5.3574 H   0  0  0  0  0
    9.6247    3.5286    2.9275 H   0  0  0  0  0
    6.6272   -1.4562   -0.0354 H   0  0  0  0  0
    6.0836   -3.8728   -0.0492 H   0  0  0  0  0
    3.7317   -4.6265   -0.0252 H   0  0  0  0  0
    1.8785   -2.9875    0.0099 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 25  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 20  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL338081

>  <PubChem CID>
44351171

>  <Formula>
C22H26N2O

>  <Molecular Weight>
334.463000

>  <IUPAC Name>
5-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C2=C(CN(CC2)CCCOCC3=CC=CC=C3)C4=CC=CC=C41

>  <Isomeric SMILES>
CN1C2=C(CN(CC2)CCCOCC3=CC=CC=C3)C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C22H26N2O/c1-23-21-11-6-5-10-19(21)20-16-24(14-12-22(20)23)13-7-15-25-17-18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3

>  <InChI Key>
HEBDLMZEGPOGHC-UHFFFAOYSA-N

