
 CHEMBL597396

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.2396   -0.4852    1.7285 C   0  0  0  0  0
    2.6086   -0.2369    0.2645 C   0  0  0  0  0
    1.4690   -0.6836   -0.6570 C   0  0  0  0  0
    3.0381    1.2084    0.0676 C   0  0  0  0  0
    4.3923    1.5433    0.2354 C   0  0  0  0  0
    4.8315    2.8593    0.0731 C   0  0  0  0  0
    3.9181    3.8665   -0.2465 C   0  0  0  0  0
    2.5716    3.5462   -0.4379 C   0  0  0  0  0
    2.1333    2.2295   -0.2608 C   0  0  0  0  0
    4.4268    5.2479   -0.4724 C   0  0  0  0  0
    5.4456    5.3569   -1.2624 N   0  0  0  0  0
    5.9633    6.5718   -1.6171 C   0  0  0  0  0
    6.9683    6.6203   -2.3246 O   0  0  0  0  0
    5.3297    7.7391   -1.1790 N   0  0  0  0  0
    4.2567    7.6786   -0.2483 C   0  0  0  0  0
    3.7927    6.4238    0.1634 C   0  0  0  0  0
    2.8068    6.3156    1.1549 C   0  0  0  0  0
    2.2175    7.4608    1.6830 C   0  0  0  0  0
    2.6621    8.7138    1.2822 C   0  0  0  0  0
    3.6743    8.8207    0.3227 C   0  0  0  0  0
    1.2752    7.2799    2.6567 O   0  0  0  0  0
    0.0298    7.9506    2.4151 C   0  0  0  0  0
   -0.8269    7.1638    1.5130 C   0  0  0  0  0
   -1.5295    6.5276    0.7800 C   0  0  0  0  0
    5.8246    9.0011   -1.7213 C   0  0  0  0  0
    5.1728    9.3598   -3.0415 C   0  0  0  0  0
    3.9642   10.0703   -3.0937 C   0  0  0  0  0
    3.3498   10.3628   -4.3163 C   0  0  0  0  0
    3.9657    9.9780   -5.5051 C   0  0  0  0  0
    5.1678    9.2704   -5.4693 C   0  0  0  0  0
    5.7624    8.9567   -4.2477 C   0  0  0  0  0
    2.1872   11.0785   -4.2284 O   0  0  0  0  0
    1.1802   10.7978   -5.2016 C   0  0  0  0  0
    0.3524    9.5765   -4.8072 C   0  0  0  0  0
   -0.6802    9.3320   -5.7567 O   0  0  0  0  0
    3.0789   -0.2498    2.3925 H   0  0  0  0  0
    1.9736   -1.5356    1.8889 H   0  0  0  0  0
    1.3881    0.1311    2.0380 H   0  0  0  0  0
    3.4676   -0.8766    0.0193 H   0  0  0  0  0
    0.5227   -0.1906   -0.4102 H   0  0  0  0  0
    1.3059   -1.7632   -0.5659 H   0  0  0  0  0
    1.7020   -0.4682   -1.7055 H   0  0  0  0  0
    5.1219    0.7747    0.4838 H   0  0  0  0  0
    5.8884    3.0923    0.1823 H   0  0  0  0  0
    1.8550    4.3055   -0.7399 H   0  0  0  0  0
    1.0765    2.0150   -0.3972 H   0  0  0  0  0
    2.4820    5.3523    1.5359 H   0  0  0  0  0
    2.2668    9.6199    1.7323 H   0  0  0  0  0
    4.0000    9.8236    0.0718 H   0  0  0  0  0
    0.1656    8.9714    2.0430 H   0  0  0  0  0
   -0.4652    8.0436    3.3884 H   0  0  0  0  0
   -2.1572    5.9599    0.1294 H   0  0  0  0  0
    6.9101    8.9309   -1.8730 H   0  0  0  0  0
    5.7200    9.8215   -1.0055 H   0  0  0  0  0
    3.4790   10.3993   -2.1799 H   0  0  0  0  0
    3.5538   10.2306   -6.4754 H   0  0  0  0  0
    5.6468    8.9638   -6.3960 H   0  0  0  0  0
    6.6945    8.3923   -4.2431 H   0  0  0  0  0
    1.5610   10.7114   -6.2239 H   0  0  0  0  0
    0.5175   11.6713   -5.2292 H   0  0  0  0  0
   -0.1002    9.7162   -3.8193 H   0  0  0  0  0
    0.9803    8.6822   -4.7471 H   0  0  0  0  0
   -1.2944   10.0855   -5.7259 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  3  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL597396

>  <PubChem CID>
10115992

>  <Formula>
C29H28N2O4

>  <Molecular Weight>
468.553000

>  <IUPAC Name>
1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)C2=NC(=O)N(C3=C2C=C(C=C3)OCC#C)CC4=CC(=CC=C4)OCCO

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)C2=NC(=O)N(C3=C2C=C(C=C3)OCC#C)CC4=CC(=CC=C4)OCCO

>  <InChI Std. ID>
InChI=1S/C29H28N2O4/c1-4-15-34-25-12-13-27-26(18-25)28(23-10-8-22(9-11-23)20(2)3)30-29(33)31(27)19-21-6-5-7-24(17-21)35-16-14-32/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3

>  <InChI Key>
AMLKCBXPVBOXAU-UHFFFAOYSA-N

