
 CHEMBL129476

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.9402   -0.0788   -0.0171 C   0  0  0  0  0
    2.3844   -0.0996    0.0486 N   0  0  0  0  0
    3.1693    1.0175    0.1318 C   0  0  0  0  0
    4.4926    0.6325    0.1690 C   0  0  0  0  0
    5.6218    1.6085    0.2865 C   0  0  0  0  0
    5.1823    2.9536   -0.1749 N   0  0  0  0  0
    3.9200    3.3498    0.5055 C   0  0  0  0  0
    2.7231    2.4376    0.1313 C   0  0  0  0  0
    6.2189    3.9712    0.0550 C   0  0  0  0  0
    7.4821    3.7749   -0.7912 C   0  0  0  0  0
    7.2024    3.7766   -2.2955 C   0  0  0  0  0
    8.4686    3.4875   -3.0774 C   0  0  0  0  0
    9.0447    4.3741   -3.7058 O   0  0  0  0  0
    9.0603    2.1182   -3.0258 C   0  0  0  0  0
   10.4373    1.9842   -3.2445 C   0  0  0  0  0
   11.0472    0.7329   -3.1426 C   0  0  0  0  0
   10.2835   -0.3909   -2.8304 C   0  0  0  0  0
    8.9081   -0.2682   -2.6350 C   0  0  0  0  0
    8.2944    0.9825   -2.7377 C   0  0  0  0  0
    4.5174   -0.7892    0.1033 C   0  0  0  0  0
    5.5524   -1.7475    0.0986 C   0  0  0  0  0
    5.2371   -3.1080    0.0297 C   0  0  0  0  0
    3.9112   -3.5228   -0.0307 C   0  0  0  0  0
    2.8654   -2.5944   -0.0277 C   0  0  0  0  0
    3.1863   -1.2273    0.0365 C   0  0  0  0  0
    0.5486   -1.0813   -0.1944 H   0  0  0  0  0
    0.6397    0.5761   -0.8393 H   0  0  0  0  0
    0.5615    0.3028    0.9347 H   0  0  0  0  0
    5.9578    1.6419    1.3306 H   0  0  0  0  0
    6.4524    1.2521   -0.3287 H   0  0  0  0  0
    4.0649    3.3366    1.5949 H   0  0  0  0  0
    3.6472    4.3764    0.2314 H   0  0  0  0  0
    1.9043    2.5963    0.8409 H   0  0  0  0  0
    2.3637    2.6998   -0.8710 H   0  0  0  0  0
    6.4981    4.0052    1.1159 H   0  0  0  0  0
    5.8152    4.9608   -0.1946 H   0  0  0  0  0
    7.9985    2.8578   -0.4873 H   0  0  0  0  0
    8.1834    4.5888   -0.5632 H   0  0  0  0  0
    6.8372    4.7660   -2.5996 H   0  0  0  0  0
    6.4215    3.0682   -2.5855 H   0  0  0  0  0
   11.0416    2.8576   -3.4818 H   0  0  0  0  0
   12.1182    0.6369   -3.3033 H   0  0  0  0  0
   10.7597   -1.3651   -2.7462 H   0  0  0  0  0
    8.3108   -1.1476   -2.4053 H   0  0  0  0  0
    7.2194    1.0416   -2.5947 H   0  0  0  0  0
    6.5905   -1.4342    0.1486 H   0  0  0  0  0
    6.0352   -3.8459    0.0253 H   0  0  0  0  0
    3.6814   -4.5847   -0.0806 H   0  0  0  0  0
    1.8373   -2.9371   -0.0742 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 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 20 21  2  0  0  0
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 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL129476

>  <PubChem CID>
44351342

>  <Formula>
C22H24N2O

>  <Molecular Weight>
332.447000

>  <IUPAC Name>
4-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-phenylbutan-1-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C22H24N2O/c1-23-20-11-6-5-10-18(20)19-16-24(15-13-21(19)23)14-7-12-22(25)17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3

>  <InChI Key>
PVSIEIHLLNZYRZ-UHFFFAOYSA-N

