
 CHEMBL37699

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.2976    2.8286   -2.1630 C   0  0  0  0  0
    1.3725    3.2883   -0.8196 O   0  0  0  0  0
    2.5703    3.1155   -0.1829 C   0  0  0  0  0
    2.5072    3.2035    1.2110 C   0  0  0  0  0
    3.6558    3.0546    1.9879 C   0  0  0  0  0
    4.8828    2.8287    1.3694 C   0  0  0  0  0
    4.9526    2.7270   -0.0240 C   0  0  0  0  0
    3.7989    2.8863   -0.8048 C   0  0  0  0  0
    6.2119    2.5211   -0.6464 N   0  0  0  0  0
    6.6568    1.2582   -1.0076 C   0  0  0  0  0
    7.8173    1.0404   -1.5466 N   0  0  0  0  0
    8.6607    2.1267   -1.7985 C   0  0  0  0  0
    9.9111    1.8906   -2.3763 C   0  0  0  0  0
   10.7809    2.9495   -2.6534 C   0  0  0  0  0
   10.4065    4.2586   -2.3557 C   0  0  0  0  0
    9.1621    4.5058   -1.7763 C   0  0  0  0  0
    8.3014    3.4375   -1.4992 C   0  0  0  0  0
    6.9873    3.6626   -0.8746 C   0  0  0  0  0
    6.6535    4.8140   -0.6004 O   0  0  0  0  0
    5.7887    0.0333   -0.7485 C   0  0  0  0  0
    6.0234   -0.5133    0.6578 C   0  0  0  0  0
    5.1754   -1.7058    0.9820 C   0  0  0  0  0
    5.6406   -2.9717    1.2826 C   0  0  0  0  0
    4.5666   -3.7780    1.5450 N   0  0  0  0  0
    3.3963   -3.0682    1.4193 C   0  0  0  0  0
    3.7443   -1.7612    1.0751 C   0  0  0  0  0
    2.7095   -0.8202    0.8971 C   0  0  0  0  0
    1.3798   -1.2251    1.0502 C   0  0  0  0  0
    1.0618   -2.5359    1.3913 C   0  0  0  0  0
    2.0692   -3.4843    1.5878 C   0  0  0  0  0
   -0.0094    0.0315    0.7809 Br  0  0  0  0  0
    0.2501    2.8827   -2.4752 H   0  0  0  0  0
    1.6164    1.7838   -2.2442 H   0  0  0  0  0
    1.8785    3.4720   -2.8309 H   0  0  0  0  0
    1.5499    3.3855    1.6950 H   0  0  0  0  0
    3.5925    3.1227    3.0703 H   0  0  0  0  0
    5.7792    2.7346    1.9770 H   0  0  0  0  0
    3.8869    2.8548   -1.8849 H   0  0  0  0  0
   10.2067    0.8713   -2.6116 H   0  0  0  0  0
   11.7506    2.7497   -3.1028 H   0  0  0  0  0
   11.0794    5.0838   -2.5740 H   0  0  0  0  0
    8.8670    5.5270   -1.5405 H   0  0  0  0  0
    6.0501   -0.7354   -1.4880 H   0  0  0  0  0
    4.7372    0.2686   -0.9252 H   0  0  0  0  0
    5.8410    0.2541    1.4158 H   0  0  0  0  0
    7.0834   -0.7815    0.7633 H   0  0  0  0  0
    6.6473   -3.3637    1.3394 H   0  0  0  0  0
    4.6200   -4.7548    1.7993 H   0  0  0  0  0
    2.9429    0.2052    0.6385 H   0  0  0  0  0
    0.0227   -2.8349    1.5090 H   0  0  0  0  0
    1.8240   -4.5061    1.8582 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 18 19  2  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
 21 46  1  0  0  0
 22 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 50  1  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL37699

>  <PubChem CID>
14843038

>  <Formula>
C25H20BrN3O2

>  <Molecular Weight>
474.358000

>  <IUPAC Name>
2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)quinazolin-4-one

>  <XlogP>
5.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC(=C1)N2C(=NC3=CC=CC=C3C2=O)CCC4=CNC5=C4C=C(C=C5)Br

>  <Isomeric SMILES>
COC1=CC=CC(=C1)N2C(=NC3=CC=CC=C3C2=O)CCC4=CNC5=C4C=C(C=C5)Br

>  <InChI Std. ID>
InChI=1S/C25H20BrN3O2/c1-31-19-6-4-5-18(14-19)29-24(28-23-8-3-2-7-20(23)25(29)30)12-9-16-15-27-22-11-10-17(26)13-21(16)22/h2-8,10-11,13-15,27H,9,12H2,1H3

>  <InChI Key>
AAYKUORGNKPQCI-UHFFFAOYSA-N

