
 CHEMBL290897

 53 57  0  0  0  0  0  0  0  0999 V2000
    3.3824   -1.1013    1.7782 C   0  0  0  0  0
    3.6808   -0.6513    0.3570 C   0  0  0  0  0
    3.8454    0.8435    0.2556 C   0  0  0  0  0
    5.1034    1.4337    0.4242 C   0  0  0  0  0
    5.2600    2.8172    0.3031 C   0  0  0  0  0
    4.1622    3.6323    0.0031 C   0  0  0  0  0
    2.8937    3.0492   -0.1007 C   0  0  0  0  0
    2.7379    1.6657    0.0152 C   0  0  0  0  0
    4.3219    5.0392   -0.1798 N   0  0  0  0  0
    5.1573    5.5662   -1.1557 C   0  0  0  0  0
    5.3392    6.8389   -1.3302 N   0  0  0  0  0
    4.6659    7.7436   -0.5094 C   0  0  0  0  0
    4.8569    9.1111   -0.7174 C   0  0  0  0  0
    4.1901   10.0530    0.0697 C   0  0  0  0  0
    3.3243    9.6298    1.0786 C   0  0  0  0  0
    3.1217    8.2662    1.2887 C   0  0  0  0  0
    3.7878    7.3308    0.4864 C   0  0  0  0  0
    3.5832    5.8818    0.6649 C   0  0  0  0  0
    2.8026    5.5126    1.5414 O   0  0  0  0  0
    5.8211    4.6733   -2.1985 C   0  0  0  0  0
    4.8618    4.4628   -3.3693 C   0  0  0  0  0
    5.4356    3.5913   -4.4433 C   0  0  0  0  0
    6.5536    3.8670   -5.2071 C   0  0  0  0  0
    6.7350    2.8433   -6.0958 N   0  0  0  0  0
    5.7448    1.9007   -5.9418 C   0  0  0  0  0
    4.9211    2.3353   -4.9031 C   0  0  0  0  0
    3.8194    1.5331   -4.5387 C   0  0  0  0  0
    3.5847    0.3430   -5.2348 C   0  0  0  0  0
    4.4179   -0.0633   -6.2742 C   0  0  0  0  0
    5.5210    0.7105   -6.6460 C   0  0  0  0  0
    2.1022   -0.7315   -4.7541 Br  0  0  0  0  0
    3.2676   -2.1895    1.8128 H   0  0  0  0  0
    2.4568   -0.6506    2.1521 H   0  0  0  0  0
    4.1921   -0.8238    2.4613 H   0  0  0  0  0
    2.8750   -0.9775   -0.3120 H   0  0  0  0  0
    4.5907   -1.1460   -0.0043 H   0  0  0  0  0
    5.9720    0.8178    0.6481 H   0  0  0  0  0
    6.2451    3.2493    0.4583 H   0  0  0  0  0
    2.0169    3.6633   -0.2945 H   0  0  0  0  0
    1.7453    1.2330   -0.0882 H   0  0  0  0  0
    5.5286    9.4436   -1.5063 H   0  0  0  0  0
    4.3459   11.1147   -0.1058 H   0  0  0  0  0
    2.8079   10.3592    1.6947 H   0  0  0  0  0
    2.4437    7.9339    2.0731 H   0  0  0  0  0
    6.1522    3.7163   -1.7989 H   0  0  0  0  0
    6.7322    5.1782   -2.5458 H   0  0  0  0  0
    4.5996    5.4332   -3.8114 H   0  0  0  0  0
    3.9186    4.0385   -3.0067 H   0  0  0  0  0
    7.2320    4.7100   -5.1952 H   0  0  0  0  0
    7.4777    2.7888   -6.7784 H   0  0  0  0  0
    3.1625    1.8410   -3.7314 H   0  0  0  0  0
    4.2179   -0.9884   -6.8090 H   0  0  0  0  0
    6.1726    0.3971   -7.4551 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
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  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 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  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 51  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL290897

>  <PubChem CID>
14843049

>  <Formula>
C26H22BrN3O

>  <Molecular Weight>
472.386000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)CCC4=CNC5=C4C=C(C=C5)Br

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)CCC4=CNC5=C4C=C(C=C5)Br

>  <InChI Std. ID>
InChI=1S/C26H22BrN3O/c1-2-17-7-11-20(12-8-17)30-25(29-24-6-4-3-5-21(24)26(30)31)14-9-18-16-28-23-13-10-19(27)15-22(18)23/h3-8,10-13,15-16,28H,2,9,14H2,1H3

>  <InChI Key>
BPVZKGLPKFZJAZ-UHFFFAOYSA-N

