
 CHEMBL338091

 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.1761    3.2163    1.2685 C   0  0  0  0  0
   -2.0795    2.6919    0.1205 C   0  0  0  0  0
   -1.6829    1.3431   -0.3736 N   0  0  0  0  0
   -0.3199    1.3695   -0.9725 C   0  0  0  0  0
    0.6406    2.0709   -0.0658 C   0  0  0  0  0
    0.2404    2.9344    0.9297 C   0  0  0  0  0
    1.3453    3.4391    1.5487 N   0  0  0  0  0
    2.4796    2.9125    0.9649 C   0  0  0  0  0
    3.8309    3.1387    1.2542 C   0  0  0  0  0
    4.7818    2.4507    0.4934 C   0  0  0  0  0
    4.3959    1.5715   -0.5158 C   0  0  0  0  0
    3.0419    1.3599   -0.7980 C   0  0  0  0  0
    2.0636    2.0411   -0.0473 C   0  0  0  0  0
   -2.6769    0.8618   -1.3509 C   0  0  0  0  0
   -2.4551   -0.5863   -1.8221 C   0  0  0  0  0
   -2.4027   -1.6019   -0.6773 C   0  0  0  0  0
   -3.7353   -1.7129    0.0400 C   0  0  0  0  0
   -4.8037   -1.5121   -0.5365 O   0  0  0  0  0
   -3.7564   -2.1045    1.4788 C   0  0  0  0  0
   -4.9194   -1.8377    2.2179 C   0  0  0  0  0
   -4.9918   -2.1843    3.5678 C   0  0  0  0  0
   -3.9046   -2.8023    4.1729 C   0  0  0  0  0
   -2.7480   -3.0831    3.4527 C   0  0  0  0  0
   -2.6712   -2.7360    2.1007 C   0  0  0  0  0
   -3.9726   -3.1372    5.4677 F   0  0  0  0  0
   -1.4325    2.7028    2.2027 H   0  0  0  0  0
   -1.3419    4.2893    1.4122 H   0  0  0  0  0
   -3.1086    2.6647    0.5002 H   0  0  0  0  0
   -2.0625    3.4102   -0.7112 H   0  0  0  0  0
   -0.3283    1.8844   -1.9414 H   0  0  0  0  0
    0.0370    0.3455   -1.1260 H   0  0  0  0  0
    1.3469    4.0938    2.3184 H   0  0  0  0  0
    4.1366    3.8219    2.0393 H   0  0  0  0  0
    5.8394    2.6043    0.6947 H   0  0  0  0  0
    5.1522    1.0443   -1.0920 H   0  0  0  0  0
    2.7518    0.6727   -1.5868 H   0  0  0  0  0
   -2.6974    1.5186   -2.2304 H   0  0  0  0  0
   -3.6755    0.9214   -0.9007 H   0  0  0  0  0
   -1.5285   -0.6547   -2.4037 H   0  0  0  0  0
   -3.2630   -0.8504   -2.5164 H   0  0  0  0  0
   -1.6102   -1.3217    0.0220 H   0  0  0  0  0
   -2.1636   -2.5917   -1.0825 H   0  0  0  0  0
   -5.7722   -1.3551    1.7429 H   0  0  0  0  0
   -5.8869   -1.9772    4.1458 H   0  0  0  0  0
   -1.9154   -3.5718    3.9483 H   0  0  0  0  0
   -1.7638   -2.9775    1.5545 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL338091

>  <PubChem CID>
379995

>  <Formula>
C21H21FN2O

>  <Molecular Weight>
336.410000

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

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CC2=C1NC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN(CC2=C1NC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H21FN2O/c22-16-9-7-15(8-10-16)21(25)6-3-12-24-13-11-20-18(14-24)17-4-1-2-5-19(17)23-20/h1-2,4-5,7-10,23H,3,6,11-14H2

>  <InChI Key>
JHBXOLKUKNLCRS-UHFFFAOYSA-N

