
 CHEMBL126823

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.6462   -0.4425   -0.3095 C   0  0  0  0  0
    1.9467   -0.4649   -0.9432 N   0  0  0  0  0
    2.6181    0.6261   -1.4255 C   0  0  0  0  0
    3.7878    0.1814   -2.0130 C   0  0  0  0  0
    4.7576    1.1347   -2.6245 C   0  0  0  0  0
    4.1465    2.5593   -2.6834 C   0  0  0  0  0
    3.3642    2.9724   -1.4861 N   0  0  0  0  0
    2.1984    2.0594   -1.3280 C   0  0  0  0  0
    4.1647    2.9942   -0.2417 C   0  0  0  0  0
    5.3579    3.9589   -0.2868 C   0  0  0  0  0
    6.0970    4.0011    1.0512 C   0  0  0  0  0
    6.6352    2.7062    1.3177 O   0  0  0  0  0
    7.3920    2.5570    2.4458 C   0  0  0  0  0
    7.6900    3.5561    3.3731 C   0  0  0  0  0
    8.4927    3.2678    4.4821 C   0  0  0  0  0
    8.9976    1.9823    4.6695 C   0  0  0  0  0
    8.6976    0.9799    3.7505 C   0  0  0  0  0
    7.8970    1.2689    2.6441 C   0  0  0  0  0
    3.8767   -1.2171   -1.8027 C   0  0  0  0  0
    4.8498   -2.1901   -2.1030 C   0  0  0  0  0
    4.6462   -3.5151   -1.7053 C   0  0  0  0  0
    3.4895   -3.8783   -1.0226 C   0  0  0  0  0
    2.5046   -2.9327   -0.7201 C   0  0  0  0  0
    2.7174   -1.6023   -1.1168 C   0  0  0  0  0
    0.0942   -1.3434   -0.5889 H   0  0  0  0  0
    0.0861    0.4308   -0.6523 H   0  0  0  0  0
    0.7951   -0.4005    0.7720 H   0  0  0  0  0
    5.6752    1.1495   -2.0241 H   0  0  0  0  0
    5.0247    0.8093   -3.6367 H   0  0  0  0  0
    4.9331    3.2900   -2.9033 H   0  0  0  0  0
    3.4742    2.6141   -3.5518 H   0  0  0  0  0
    1.6851    2.2633   -0.3810 H   0  0  0  0  0
    1.4762    2.2728   -2.1256 H   0  0  0  0  0
    4.5169    1.9923    0.0306 H   0  0  0  0  0
    3.5090    3.3229    0.5758 H   0  0  0  0  0
    5.0144    4.9670   -0.5438 H   0  0  0  0  0
    6.0690    3.6363   -1.0544 H   0  0  0  0  0
    5.4062    4.2966    1.8503 H   0  0  0  0  0
    6.9090    4.7345    0.9736 H   0  0  0  0  0
    7.3165    4.5686    3.2632 H   0  0  0  0  0
    8.7253    4.0507    5.1993 H   0  0  0  0  0
    9.6228    1.7622    5.5306 H   0  0  0  0  0
    9.0858   -0.0248    3.8912 H   0  0  0  0  0
    7.6648    0.4842    1.9281 H   0  0  0  0  0
    5.7602   -1.9110   -2.6247 H   0  0  0  0  0
    5.4031   -4.2634   -1.9261 H   0  0  0  0  0
    3.3506   -4.9114   -0.7145 H   0  0  0  0  0
    1.6109   -3.2281   -0.1801 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 24  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL126823

>  <PubChem CID>
11726973

>  <Formula>
C21H24N2O

>  <Molecular Weight>
320.436000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C2=C(CCN(C2)CCCOC3=CC=CC=C3)C4=CC=CC=C41

>  <Isomeric SMILES>
CN1C2=C(CCN(C2)CCCOC3=CC=CC=C3)C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C21H24N2O/c1-22-20-11-6-5-10-18(20)19-12-14-23(16-21(19)22)13-7-15-24-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3

>  <InChI Key>
CCYIBILFEHSIOJ-UHFFFAOYSA-N

