
 CHEMBL1258530

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.2598   -1.0833   -1.3796 C   0  0  0  0  0
    2.7649    0.2360   -1.1827 O   0  0  0  0  0
    3.6877    1.2058   -0.8999 C   0  0  0  0  0
    5.0708    1.0287   -0.8301 C   0  0  0  0  0
    5.9269    2.0834   -0.5303 C   0  0  0  0  0
    7.2471    1.8604   -0.4736 N   0  0  0  0  0
    8.0919    2.8865   -0.1674 C   0  0  0  0  0
    7.6449    4.1950    0.0537 C   0  0  0  0  0
    6.2551    4.3977    0.0109 C   0  0  0  0  0
    5.3752    3.3509   -0.2924 C   0  0  0  0  0
    3.9879    3.5424   -0.3638 C   0  0  0  0  0
    3.1505    2.4706   -0.6690 C   0  0  0  0  0
    8.5663    5.3451    0.3923 C   0  0  0  0  0
    8.0297    6.6603    0.0036 N   0  0  0  0  0
    8.8423    7.7406    0.5744 C   0  0  0  0  0
    8.3349    9.1102    0.1037 C   0  0  0  0  0
    9.1052   10.2386    0.7480 C   0  0  0  0  0
   10.2833   10.7235    0.1632 C   0  0  0  0  0
   11.0076   11.7484    0.7764 C   0  0  0  0  0
   10.5575   12.2896    1.9788 C   0  0  0  0  0
    9.3907   11.8159    2.5740 C   0  0  0  0  0
    8.6676   10.7910    1.9604 C   0  0  0  0  0
   11.5399   13.6739    2.8111 Br  0  0  0  0  0
    9.4925    2.4238   -0.1596 C   0  0  0  0  0
   10.0766    1.5175   -1.0328 C   0  0  0  0  0
   11.4451    1.2566   -0.7399 C   0  0  0  0  0
   11.8694    1.9540    0.3667 C   0  0  0  0  0
   10.6057    2.8624    1.0728 S   0  0  0  0  0
    2.4026   -1.7367   -1.5685 H   0  0  0  0  0
    3.7687   -1.4531   -0.4832 H   0  0  0  0  0
    3.9148   -1.1313   -2.2557 H   0  0  0  0  0
    5.5269    0.0601   -1.0058 H   0  0  0  0  0
    5.8504    5.3887    0.2126 H   0  0  0  0  0
    3.5520    4.5225   -0.1853 H   0  0  0  0  0
    2.0755    2.6209   -0.7244 H   0  0  0  0  0
    9.5235    5.2263   -0.1250 H   0  0  0  0  0
    8.7339    5.3203    1.4759 H   0  0  0  0  0
    8.0381    6.7224   -1.0147 H   0  0  0  0  0
    9.8936    7.6197    0.2841 H   0  0  0  0  0
    8.7937    7.6921    1.6695 H   0  0  0  0  0
    7.2677    9.2225    0.3359 H   0  0  0  0  0
    8.4166    9.1913   -0.9881 H   0  0  0  0  0
   10.6453   10.3058   -0.7739 H   0  0  0  0  0
   11.9185   12.1147    0.3107 H   0  0  0  0  0
    9.0371   12.2340    3.5126 H   0  0  0  0  0
    7.7597   10.4241    2.4352 H   0  0  0  0  0
    9.5291    1.0604   -1.8494 H   0  0  0  0  0
   12.0792    0.5870   -1.3078 H   0  0  0  0  0
   12.8547    1.9512    0.8123 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 44  1  0  0  0
 20 21  1  0  0  0
 20 23  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  2  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1258530

>  <PubChem CID>
52948780

>  <Formula>
C23H21BrN2OS

>  <Molecular Weight>
453.398000

>  <IUPAC Name>
2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC2=NC(=C(C=C2C=C1)CNCCC3=CC=C(C=C3)Br)C4=CC=CS4

>  <Isomeric SMILES>
COC1=CC2=NC(=C(C=C2C=C1)CNCCC3=CC=C(C=C3)Br)C4=CC=CS4

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

>  <InChI Key>
DFMVHPGXMMWCLQ-UHFFFAOYSA-N

