
 CHEMBL125417

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.9791   -0.1289    0.0125 C   0  0  0  0  0
    2.4244   -0.1460    0.0265 N   0  0  0  0  0
    3.2101    0.9733    0.0588 C   0  0  0  0  0
    4.5333    0.5907    0.0284 C   0  0  0  0  0
    5.6733    1.5596    0.0643 C   0  0  0  0  0
    5.2168    2.9347   -0.2796 N   0  0  0  0  0
    3.9764    3.2901    0.4590 C   0  0  0  0  0
    2.7685    2.3933    0.0814 C   0  0  0  0  0
    6.2693    3.9279   -0.0006 C   0  0  0  0  0
    7.5169    3.7483   -0.8764 C   0  0  0  0  0
    8.5635    4.8288   -0.5877 C   0  0  0  0  0
    9.8184    4.6171   -1.4371 C   0  0  0  0  0
   10.8961    5.6530   -1.1120 C   0  0  0  0  0
   12.1374    5.4396   -1.9422 C   0  0  0  0  0
   12.2709    6.0588   -3.1919 C   0  0  0  0  0
   13.4098    5.8441   -3.9696 C   0  0  0  0  0
   14.4228    5.0054   -3.5081 C   0  0  0  0  0
   14.2961    4.3792   -2.2696 C   0  0  0  0  0
   13.1583    4.5924   -1.4904 C   0  0  0  0  0
    4.5579   -0.8319    0.0025 C   0  0  0  0  0
    5.5955   -1.7872   -0.0202 C   0  0  0  0  0
    5.2830   -3.1493   -0.0350 C   0  0  0  0  0
    3.9571   -3.5685   -0.0259 C   0  0  0  0  0
    2.9085   -2.6429   -0.0043 C   0  0  0  0  0
    3.2268   -1.2736    0.0087 C   0  0  0  0  0
    0.5836   -1.1367   -0.1239 H   0  0  0  0  0
    0.6483    0.5030   -0.8164 H   0  0  0  0  0
    0.6326    0.2777    0.9665 H   0  0  0  0  0
    6.1206    1.5360    1.0663 H   0  0  0  0  0
    6.4248    1.2286   -0.6608 H   0  0  0  0  0
    4.1562    3.2249    1.5412 H   0  0  0  0  0
    3.6936    4.3276    0.2424 H   0  0  0  0  0
    1.9593    2.5461    0.8033 H   0  0  0  0  0
    2.3986    2.6725   -0.9121 H   0  0  0  0  0
    6.5513    3.9028    1.0604 H   0  0  0  0  0
    5.8707    4.9314   -0.1992 H   0  0  0  0  0
    7.2331    3.7853   -1.9351 H   0  0  0  0  0
    7.9757    2.7705   -0.6949 H   0  0  0  0  0
    8.8311    4.8032    0.4759 H   0  0  0  0  0
    8.1406    5.8200   -0.7927 H   0  0  0  0  0
    9.5537    4.6736   -2.5003 H   0  0  0  0  0
   10.2121    3.6078   -1.2637 H   0  0  0  0  0
   11.1590    5.6050   -0.0473 H   0  0  0  0  0
   10.5120    6.6671   -1.2824 H   0  0  0  0  0
   11.4855    6.7108   -3.5680 H   0  0  0  0  0
   13.5053    6.3295   -4.9372 H   0  0  0  0  0
   15.3084    4.8377   -4.1149 H   0  0  0  0  0
   15.0843    3.7212   -1.9111 H   0  0  0  0  0
   13.0711    4.0921   -0.5295 H   0  0  0  0  0
    6.6333   -1.4688   -0.0286 H   0  0  0  0  0
    6.0838   -3.8837   -0.0541 H   0  0  0  0  0
    3.7303   -4.6321   -0.0371 H   0  0  0  0  0
    1.8810   -2.9892    0.0023 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
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 11 12  1  0  0  0
 11 39  1  0  0  0
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 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
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 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
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 20 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL125417

>  <PubChem CID>
44351102

>  <Formula>
C23H28N2

>  <Molecular Weight>
332.491000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CN1C2=C(CN(CC2)CCCCCC3=CC=CC=C3)C4=CC=CC=C41

>  <Isomeric SMILES>
CN1C2=C(CN(CC2)CCCCCC3=CC=CC=C3)C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C23H28N2/c1-24-22-14-8-7-13-20(22)21-18-25(17-15-23(21)24)16-9-3-6-12-19-10-4-2-5-11-19/h2,4-5,7-8,10-11,13-14H,3,6,9,12,15-18H2,1H3

>  <InChI Key>
OUNLJCRDYBYRJS-UHFFFAOYSA-N

