
 CHEMBL1258424

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.0358   -1.2656    0.5547 C   0  0  0  0  0
    2.3483   -0.0560    0.2577 O   0  0  0  0  0
    3.0917    1.0923    0.2543 C   0  0  0  0  0
    4.4602    1.1842    0.5169 C   0  0  0  0  0
    5.1266    2.4047    0.4879 C   0  0  0  0  0
    6.4427    2.4370    0.7512 N   0  0  0  0  0
    7.1080    3.6261    0.7383 C   0  0  0  0  0
    6.4750    4.8312    0.4205 C   0  0  0  0  0
    5.0940    4.7791    0.1577 C   0  0  0  0  0
    4.3997    3.5640    0.1861 C   0  0  0  0  0
    3.0225    3.4852   -0.0777 C   0  0  0  0  0
    2.3764    2.2500   -0.0424 C   0  0  0  0  0
    7.1480    6.1790    0.3606 C   0  0  0  0  0
    6.8985    6.9216    1.5973 N   0  0  0  0  0
    7.7592    8.1038    1.7097 C   0  0  0  0  0
    7.6772    8.7341    3.1127 C   0  0  0  0  0
    8.3045    7.8736    4.1885 C   0  0  0  0  0
    7.5215    6.9743    4.9280 C   0  0  0  0  0
    8.1145    6.1481    5.8830 C   0  0  0  0  0
    9.4846    6.2136    6.1234 C   0  0  0  0  0
   10.2688    7.1114    5.3999 C   0  0  0  0  0
    9.6836    7.9339    4.4346 C   0  0  0  0  0
    7.0506    4.9201    6.8492 Br  0  0  0  0  0
    8.5320    3.4551    1.0612 C   0  0  0  0  0
    9.2785    4.3209    1.8378 C   0  0  0  0  0
   10.8993    3.8074    2.0594 S   0  0  0  0  0
   10.6102    2.3590    1.2054 C   0  0  0  0  0
    9.3174    2.2913    0.7372 C   0  0  0  0  0
    2.3084   -2.0822    0.5164 H   0  0  0  0  0
    3.4572   -1.2424    1.5653 H   0  0  0  0  0
    3.8091   -1.4736   -0.1923 H   0  0  0  0  0
    5.0511    0.3068    0.7552 H   0  0  0  0  0
    4.5606    5.7015   -0.0661 H   0  0  0  0  0
    2.4487    4.3784   -0.3106 H   0  0  0  0  0
    1.3101    2.1905   -0.2469 H   0  0  0  0  0
    6.7396    6.7439   -0.4870 H   0  0  0  0  0
    8.2155    6.0668    0.1459 H   0  0  0  0  0
    7.0693    6.3054    2.3912 H   0  0  0  0  0
    7.4376    8.8470    0.9711 H   0  0  0  0  0
    8.8030    7.8453    1.4929 H   0  0  0  0  0
    6.6336    8.9536    3.3724 H   0  0  0  0  0
    8.1892    9.7049    3.0980 H   0  0  0  0  0
    6.4501    6.9126    4.7479 H   0  0  0  0  0
    9.9492    5.5722    6.8676 H   0  0  0  0  0
   11.3386    7.1677    5.5861 H   0  0  0  0  0
   10.3133    8.6233    3.8757 H   0  0  0  0  0
    8.9851    5.2454    2.3075 H   0  0  0  0  0
   11.3924    1.6204    1.0971 H   0  0  0  0  0
    8.9305    1.4389    0.1907 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  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 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1258424

>  <PubChem CID>
52949938

>  <Formula>
C23H21BrN2OS

>  <Molecular Weight>
453.398000

>  <IUPAC Name>
2-(3-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC2=NC(=C(C=C2C=C1)CNCCC3=CC(=CC=C3)Br)C4=CSC=C4

>  <Isomeric SMILES>
COC1=CC2=NC(=C(C=C2C=C1)CNCCC3=CC(=CC=C3)Br)C4=CSC=C4

>  <InChI Std. ID>
InChI=1S/C23H21BrN2OS/c1-27-21-6-5-17-12-19(14-25-9-7-16-3-2-4-20(24)11-16)23(26-22(17)13-21)18-8-10-28-15-18/h2-6,8,10-13,15,25H,7,9,14H2,1H3

>  <InChI Key>
DDICLASSKBYDDA-UHFFFAOYSA-N

