
 CHEMBL33948

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.2214    2.2437   -6.9438 C   0  0  0  0  0
    2.1375    2.5599   -5.7644 C   0  0  0  0  0
    1.3437    2.5198   -4.4602 C   0  0  0  0  0
    3.1630    1.5597   -5.7457 O   0  0  0  0  0
    4.3399    1.8370   -5.1080 C   0  0  0  0  0
    4.7020    3.0589   -4.5469 C   0  0  0  0  0
    5.9366    3.2031   -3.9106 C   0  0  0  0  0
    6.8172    2.1226   -3.7948 C   0  0  0  0  0
    6.4699    0.9056   -4.3901 C   0  0  0  0  0
    5.2381    0.7676   -5.0397 C   0  0  0  0  0
    8.0623    2.2929   -3.1197 N   0  0  0  0  0
    8.4461    1.5063   -2.0433 C   0  0  0  0  0
    9.6000    1.6138   -1.4547 N   0  0  0  0  0
   10.5040    2.5821   -1.8984 C   0  0  0  0  0
   11.7449    2.6913   -1.2651 C   0  0  0  0  0
   12.6657    3.6643   -1.6623 C   0  0  0  0  0
   12.3510    4.5424   -2.6983 C   0  0  0  0  0
   11.1146    4.4445   -3.3343 C   0  0  0  0  0
   10.1995    3.4642   -2.9263 C   0  0  0  0  0
    8.8920    3.3251   -3.5847 C   0  0  0  0  0
    8.6349    4.0908   -4.5116 O   0  0  0  0  0
    7.4795    0.5135   -1.3960 C   0  0  0  0  0
    6.8832    1.0778   -0.1045 C   0  0  0  0  0
    5.8485    2.1386   -0.3241 C   0  0  0  0  0
    4.5003    1.9339   -0.5449 C   0  0  0  0  0
    3.8930    3.1536   -0.6755 N   0  0  0  0  0
    4.8202    4.1622   -0.5559 C   0  0  0  0  0
    6.0581    3.5558   -0.3369 C   0  0  0  0  0
    7.1948    4.3777   -0.1935 C   0  0  0  0  0
    7.0473    5.7643   -0.2869 C   0  0  0  0  0
    5.7993    6.3455   -0.4952 C   0  0  0  0  0
    4.6564    5.5510   -0.6303 C   0  0  0  0  0
    8.5795    6.8650   -0.1382 Br  0  0  0  0  0
    1.7918    2.2475   -7.8790 H   0  0  0  0  0
    0.4155    2.9798   -7.0255 H   0  0  0  0  0
    0.7797    1.2463   -6.8462 H   0  0  0  0  0
    2.5497    3.5580   -5.9469 H   0  0  0  0  0
    0.8996    1.5303   -4.3046 H   0  0  0  0  0
    0.5434    3.2661   -4.4625 H   0  0  0  0  0
    1.9861    2.7104   -3.5946 H   0  0  0  0  0
    4.0575    3.9291   -4.5755 H   0  0  0  0  0
    6.1923    4.1678   -3.4768 H   0  0  0  0  0
    7.1560    0.0623   -4.3760 H   0  0  0  0  0
    4.9761   -0.1830   -5.4990 H   0  0  0  0  0
   11.9925    2.0139   -0.4518 H   0  0  0  0  0
   13.6278    3.7393   -1.1613 H   0  0  0  0  0
   13.0647    5.3007   -3.0113 H   0  0  0  0  0
   10.8651    5.1263   -4.1444 H   0  0  0  0  0
    8.0655   -0.3805   -1.1444 H   0  0  0  0  0
    6.6821    0.1773   -2.0542 H   0  0  0  0  0
    7.6747    1.4680    0.5467 H   0  0  0  0  0
    6.4162    0.2528    0.4491 H   0  0  0  0  0
    3.9208    1.0230   -0.6184 H   0  0  0  0  0
    2.9069    3.2970   -0.8436 H   0  0  0  0  0
    8.1712    3.9344   -0.0238 H   0  0  0  0  0
    5.7012    7.4269   -0.5564 H   0  0  0  0  0
    3.6826    6.0015   -0.7927 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 56  1  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL33948

>  <PubChem CID>
14843048

>  <Formula>
C27H24BrN3O2

>  <Molecular Weight>
502.412000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)OC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)CCC4=CNC5=C4C=C(C=C5)Br

>  <Isomeric SMILES>
CC(C)OC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)CCC4=CNC5=C4C=C(C=C5)Br

>  <InChI Std. ID>
InChI=1S/C27H24BrN3O2/c1-17(2)33-21-11-9-20(10-12-21)31-26(30-25-6-4-3-5-22(25)27(31)32)14-7-18-16-29-24-13-8-19(28)15-23(18)24/h3-6,8-13,15-17,29H,7,14H2,1-2H3

>  <InChI Key>
FLPDCFHTSPPQSS-UHFFFAOYSA-N

