
 CHEMBL129230

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.5328   -0.1333   -0.0641 C   0  0  0  0  0
    1.9776   -0.1460   -0.1138 N   0  0  0  0  0
    2.7668    0.9696   -0.0524 C   0  0  0  0  0
    4.0886    0.5863   -0.1237 C   0  0  0  0  0
    5.2332    1.5469   -0.0364 C   0  0  0  0  0
    4.7813    2.9438   -0.2895 N   0  0  0  0  0
    3.5433    3.2536    0.4797 C   0  0  0  0  0
    2.3294    2.3862    0.0604 C   0  0  0  0  0
    5.8358    3.9077    0.0837 C   0  0  0  0  0
    7.1345    3.7853   -0.7290 C   0  0  0  0  0
    6.9294    3.9156   -2.2390 C   0  0  0  0  0
    6.4410    5.3001   -2.6284 C   0  0  0  0  0
    6.8132    6.3078   -2.0266 O   0  0  0  0  0
    5.5785    5.4662   -3.8332 C   0  0  0  0  0
    5.6455    6.6883   -4.5223 C   0  0  0  0  0
    4.8716    6.8983   -5.6650 C   0  0  0  0  0
    4.0270    5.8899   -6.1118 C   0  0  0  0  0
    3.9359    4.6803   -5.4316 C   0  0  0  0  0
    4.7084    4.4661   -4.2852 C   0  0  0  0  0
    3.2852    6.0880   -7.2080 F   0  0  0  0  0
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    5.1416   -1.7891   -0.3122 C   0  0  0  0  0
    4.8245   -3.1486   -0.3781 C   0  0  0  0  0
    3.4979   -3.5650   -0.3537 C   0  0  0  0  0
    2.4534   -2.6389   -0.2671 C   0  0  0  0  0
    2.7764   -1.2725   -0.2055 C   0  0  0  0  0
    0.1321   -1.1035   -0.3635 H   0  0  0  0  0
    0.1647    0.6314   -0.7535 H   0  0  0  0  0
    0.2300    0.0970    0.9605 H   0  0  0  0  0
    5.6867    1.4563    0.9588 H   0  0  0  0  0
    5.9802    1.2631   -0.7855 H   0  0  0  0  0
    3.7310    3.1198    1.5546 H   0  0  0  0  0
    3.2628    4.3041    0.3311 H   0  0  0  0  0
    1.5281    2.4967    0.7987 H   0  0  0  0  0
    1.9505    2.7262   -0.9105 H   0  0  0  0  0
    6.0810    3.8101    1.1500 H   0  0  0  0  0
    5.4492    4.9261   -0.0491 H   0  0  0  0  0
    7.6241    2.8282   -0.5164 H   0  0  0  0  0
    7.8304    4.5595   -0.3824 H   0  0  0  0  0
    6.2648    3.1255   -2.5888 H   0  0  0  0  0
    7.8918    3.7681   -2.7442 H   0  0  0  0  0
    6.3058    7.4798   -4.1716 H   0  0  0  0  0
    4.9228    7.8394   -6.2043 H   0  0  0  0  0
    3.2583    3.9129   -5.7930 H   0  0  0  0  0
    4.5911    3.5252   -3.7548 H   0  0  0  0  0
    6.1806   -1.4738   -0.3274 H   0  0  0  0  0
    5.6221   -3.8837   -0.4455 H   0  0  0  0  0
    3.2677   -4.6271   -0.4012 H   0  0  0  0  0
    1.4249   -2.9830   -0.2451 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 26  1  0  0  0
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  3  8  1  0  0  0
  3  4  2  0  0  0
  4 21  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
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  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
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 11 12  1  0  0  0
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 14 15  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL129230

>  <PubChem CID>
44351511

>  <Formula>
C22H23FN2O

>  <Molecular Weight>
350.437000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C22H23FN2O/c1-24-20-6-3-2-5-18(20)19-15-25(14-12-21(19)24)13-4-7-22(26)16-8-10-17(23)11-9-16/h2-3,5-6,8-11H,4,7,12-15H2,1H3

>  <InChI Key>
BRAWOEHBVBILRO-UHFFFAOYSA-N

