
 CHEMBL126737

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.7339   -0.5307   -0.3511 C   0  0  0  0  0
    2.1672   -0.5980   -0.1655 N   0  0  0  0  0
    3.0023    0.4886   -0.1386 C   0  0  0  0  0
    4.3005    0.0487   -0.0146 C   0  0  0  0  0
    5.4821    0.9650    0.0348 C   0  0  0  0  0
    5.1353    2.2943   -0.5345 N   0  0  0  0  0
    3.8729    2.8063    0.0616 C   0  0  0  0  0
    2.6402    1.9274   -0.2814 C   0  0  0  0  0
    6.2267    3.2629   -0.3178 C   0  0  0  0  0
    7.5160    2.8811   -1.0593 C   0  0  0  0  0
    8.6013    3.9454   -0.9119 C   0  0  0  0  0
    8.9329    4.0673    0.4712 O   0  0  0  0  0
    9.9578    4.9093    0.7994 C   0  0  0  0  0
   10.7231    5.6602   -0.0962 C   0  0  0  0  0
   11.7530    6.4773    0.3791 C   0  0  0  0  0
   12.0091    6.5420    1.7439 C   0  0  0  0  0
   11.2548    5.8048    2.6458 C   0  0  0  0  0
   10.2284    4.9873    2.1706 C   0  0  0  0  0
   12.9970    7.3264    2.1938 F   0  0  0  0  0
    4.2589   -1.3684    0.0787 C   0  0  0  0  0
    2.9114   -1.7629   -0.0103 C   0  0  0  0  0
    2.5656   -3.1300    0.0580 C   0  0  0  0  0
    3.5842   -4.0803    0.2104 C   0  0  0  0  0
    4.9170   -3.6981    0.2954 C   0  0  0  0  0
    5.2624   -2.3487    0.2321 C   0  0  0  0  0
    0.9426   -3.7006   -0.0286 Cl  0  0  0  0  0
    0.4672   -1.1223   -1.2303 H   0  0  0  0  0
    0.4209    0.5016   -0.5205 H   0  0  0  0  0
    0.2487   -0.9070    0.5526 H   0  0  0  0  0
    5.8167    1.0577    1.0760 H   0  0  0  0  0
    6.2875    0.5092   -0.5508 H   0  0  0  0  0
    3.9784    2.8764    1.1533 H   0  0  0  0  0
    3.6659    3.8195   -0.3050 H   0  0  0  0  0
    1.8114    2.1942    0.3831 H   0  0  0  0  0
    2.3295    2.1199   -1.3152 H   0  0  0  0  0
    6.4236    3.3834    0.7548 H   0  0  0  0  0
    5.9069    4.2425   -0.6961 H   0  0  0  0  0
    7.3043    2.7279   -2.1240 H   0  0  0  0  0
    7.9129    1.9424   -0.6568 H   0  0  0  0  0
    8.2417    4.9051   -1.3014 H   0  0  0  0  0
    9.4791    3.6189   -1.4826 H   0  0  0  0  0
   10.5474    5.6312   -1.1664 H   0  0  0  0  0
   12.3572    7.0622   -0.3070 H   0  0  0  0  0
   11.4677    5.8673    3.7079 H   0  0  0  0  0
    9.6350    4.4048    2.8713 H   0  0  0  0  0
    3.3339   -5.1376    0.2634 H   0  0  0  0  0
    5.6934   -4.4496    0.4122 H   0  0  0  0  0
    6.3067   -2.0549    0.2992 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL126737

>  <PubChem CID>
44351180

>  <Formula>
C21H22ClFN2O

>  <Molecular Weight>
372.868000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(CN(CC2)CCCOC3=CC=C(C=C3)F)C4=C1C(=CC=C4)Cl

>  <Isomeric SMILES>
CN1C2=C(CN(CC2)CCCOC3=CC=C(C=C3)F)C4=C1C(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H22ClFN2O/c1-24-20-10-12-25(11-3-13-26-16-8-6-15(23)7-9-16)14-18(20)17-4-2-5-19(22)21(17)24/h2,4-9H,3,10-14H2,1H3

>  <InChI Key>
BERZXAZRUSUWMQ-UHFFFAOYSA-N

