
 CHEMBL1257733

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.6278   -1.1003    0.3914 C   0  0  0  0  0
    3.3797    0.0918   -0.3423 O   0  0  0  0  0
    3.9044    1.2561    0.1545 C   0  0  0  0  0
    3.1853    2.3903   -0.2380 C   0  0  0  0  0
    3.5815    3.6747    0.1661 C   0  0  0  0  0
    2.8619    4.8216   -0.1854 C   0  0  0  0  0
    3.2812    6.0964    0.2357 C   0  0  0  0  0
    4.4601    6.1623    0.9835 C   0  0  0  0  0
    5.1559    5.0477    1.3438 N   0  0  0  0  0
    4.7299    3.8386    0.9502 C   0  0  0  0  0
    5.4433    2.7082    1.3224 C   0  0  0  0  0
    5.0465    1.4124    0.9507 C   0  0  0  0  0
    5.7787    0.3024    1.2775 O   0  0  0  0  0
    6.5266    0.3707    2.4877 C   0  0  0  0  0
    5.0650    7.4074    1.4761 C   0  0  0  0  0
    5.7304    7.4333    2.6913 C   0  0  0  0  0
    6.3727    8.9714    3.0763 S   0  0  0  0  0
    5.8133    9.6275    1.6040 C   0  0  0  0  0
    5.1570    8.6888    0.8374 C   0  0  0  0  0
    2.4270    7.2799   -0.1393 C   0  0  0  0  0
    2.7813    7.7873   -1.4660 N   0  0  0  0  0
    1.9072    8.8976   -1.8564 C   0  0  0  0  0
    2.2998    9.4349   -3.2420 C   0  0  0  0  0
    1.4437   10.5516   -3.8054 C   0  0  0  0  0
    0.3774   11.1405   -3.1112 C   0  0  0  0  0
   -0.3775   12.1630   -3.6946 C   0  0  0  0  0
   -0.0697   12.6090   -4.9766 C   0  0  0  0  0
    0.9884   12.0443   -5.6811 C   0  0  0  0  0
    1.7403   11.0219   -5.0968 C   0  0  0  0  0
   -1.0950   13.9884   -5.7626 Br  0  0  0  0  0
    3.4803   -0.9568    1.4673 H   0  0  0  0  0
    4.6217   -1.4976    0.1670 H   0  0  0  0  0
    2.9006   -1.8479    0.0589 H   0  0  0  0  0
    2.3011    2.2594   -0.8587 H   0  0  0  0  0
    1.9565    4.7240   -0.7814 H   0  0  0  0  0
    6.3472    2.8710    1.9017 H   0  0  0  0  0
    6.8307   -0.6480    2.7476 H   0  0  0  0  0
    5.9204    0.7584    3.3141 H   0  0  0  0  0
    7.4360    0.9636    2.3520 H   0  0  0  0  0
    5.8725    6.6124    3.3803 H   0  0  0  0  0
    6.0052   10.6635    1.3604 H   0  0  0  0  0
    4.7670    8.9215   -0.1455 H   0  0  0  0  0
    2.5010    8.0638    0.6221 H   0  0  0  0  0
    1.3742    6.9658   -0.1293 H   0  0  0  0  0
    2.7033    7.0335   -2.1486 H   0  0  0  0  0
    1.9902    9.7049   -1.1185 H   0  0  0  0  0
    0.8651    8.5559   -1.8743 H   0  0  0  0  0
    2.2716    8.6037   -3.9598 H   0  0  0  0  0
    3.3367    9.7946   -3.1997 H   0  0  0  0  0
    0.1086   10.8219   -2.1077 H   0  0  0  0  0
   -1.2018   12.6027   -3.1387 H   0  0  0  0  0
    1.2370   12.3890   -6.6813 H   0  0  0  0  0
    2.5663   10.5891   -5.6588 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 34  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1257733

>  <PubChem CID>
52945575

>  <Formula>
C24H23BrN2O2S

>  <Molecular Weight>
483.424000

>  <IUPAC Name>
2-(4-bromophenyl)-N-[(6,7-dimethoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=CC(=C(N=C2C=C1OC)C3=CSC=C3)CNCCC4=CC=C(C=C4)Br

>  <Isomeric SMILES>
COC1=CC2=CC(=C(N=C2C=C1OC)C3=CSC=C3)CNCCC4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C24H23BrN2O2S/c1-28-22-12-18-11-19(14-26-9-7-16-3-5-20(25)6-4-16)24(17-8-10-30-15-17)27-21(18)13-23(22)29-2/h3-6,8,10-13,15,26H,7,9,14H2,1-2H3

>  <InChI Key>
ASQJSLCJOKTDDN-UHFFFAOYSA-N

