
 CHEMBL38330

 53 57  0  0  0  0  0  0  0  0999 V2000
    0.4564   -1.4627   -2.6497 C   0  0  0  0  0
    1.4084   -0.7346   -1.7136 C   0  0  0  0  0
    1.7390    0.6596   -2.1829 C   0  0  0  0  0
    1.2931    1.7746   -1.4587 C   0  0  0  0  0
    1.6590    3.0733   -1.8359 C   0  0  0  0  0
    2.4207    3.2551   -2.9978 C   0  0  0  0  0
    2.8498    2.1539   -3.7390 C   0  0  0  0  0
    2.5217    0.8630   -3.3259 C   0  0  0  0  0
    1.2345    4.1999   -1.0672 N   0  0  0  0  0
    2.1333    5.1294   -0.5600 C   0  0  0  0  0
    1.7714    6.2424    0.0040 N   0  0  0  0  0
    0.4102    6.5257    0.1313 C   0  0  0  0  0
    0.0238    7.7472    0.6896 C   0  0  0  0  0
   -1.3282    8.0591    0.8586 C   0  0  0  0  0
   -2.3076    7.1455    0.4722 C   0  0  0  0  0
   -1.9328    5.9228   -0.0831 C   0  0  0  0  0
   -0.5742    5.6210   -0.2488 C   0  0  0  0  0
   -0.1441    4.3527   -0.8637 C   0  0  0  0  0
   -1.0157    3.5439   -1.1811 O   0  0  0  0  0
    3.6347    4.8392   -0.5315 C   0  0  0  0  0
    4.0796    4.3934    0.8634 C   0  0  0  0  0
    3.5671    3.0431    1.2600 C   0  0  0  0  0
    2.4682    2.7944    2.0599 C   0  0  0  0  0
    2.3324    1.4401    2.1986 N   0  0  0  0  0
    3.3253    0.7885    1.5061 C   0  0  0  0  0
    3.5778   -0.5821    1.3695 C   0  0  0  0  0
    4.6683   -0.9652    0.5838 C   0  0  0  0  0
    5.4712   -0.0136   -0.0395 C   0  0  0  0  0
    5.2064    1.3531    0.1110 C   0  0  0  0  0
    4.1136    1.7678    0.9001 C   0  0  0  0  0
    0.2304   -2.4585   -2.2548 H   0  0  0  0  0
    0.8914   -1.5886   -3.6466 H   0  0  0  0  0
   -0.4862   -0.9164   -2.7584 H   0  0  0  0  0
    2.3396   -1.3051   -1.6148 H   0  0  0  0  0
    0.9635   -0.6992   -0.7116 H   0  0  0  0  0
    0.6907    1.6259   -0.5652 H   0  0  0  0  0
    2.6738    4.2541   -3.3431 H   0  0  0  0  0
    3.4433    2.3007   -4.6375 H   0  0  0  0  0
    2.8809    0.0127   -3.9010 H   0  0  0  0  0
    0.7856    8.4596    0.9969 H   0  0  0  0  0
   -1.6143    9.0142    1.2922 H   0  0  0  0  0
   -3.3601    7.3857    0.6001 H   0  0  0  0  0
   -2.6950    5.2111   -0.3929 H   0  0  0  0  0
    4.1504    5.7754   -0.7818 H   0  0  0  0  0
    3.9573    4.1052   -1.2663 H   0  0  0  0  0
    3.7683    5.1319    1.6132 H   0  0  0  0  0
    5.1765    4.3752    0.8932 H   0  0  0  0  0
    1.7729    3.4696    2.5414 H   0  0  0  0  0
    1.6088    0.9783    2.7314 H   0  0  0  0  0
    2.9502   -1.3257    1.8493 H   0  0  0  0  0
    4.8897   -2.0222    0.4552 H   0  0  0  0  0
    6.3125   -0.3326   -0.6494 H   0  0  0  0  0
    5.8389    2.0848   -0.3816 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
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  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 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL38330

>  <PubChem CID>
14843031

>  <Formula>
C26H23N3O

>  <Molecular Weight>
393.490000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC1=CC(=CC=C1)N2C(=NC3=CC=CC=C3C2=O)CCC4=CNC5=CC=CC=C54

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)N2C(=NC3=CC=CC=C3C2=O)CCC4=CNC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C26H23N3O/c1-2-18-8-7-9-20(16-18)29-25(28-24-13-6-4-11-22(24)26(29)30)15-14-19-17-27-23-12-5-3-10-21(19)23/h3-13,16-17,27H,2,14-15H2,1H3

>  <InChI Key>
BCWLFJQAUBDCKQ-UHFFFAOYSA-N

