
 CHEMBL1684573

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.1376    2.5922    3.0440 C   0  0  0  0  0
    4.5344    2.0383    2.7850 C   0  0  0  0  0
    5.0029    1.1833    3.9605 C   0  0  0  0  0
    4.5748    1.2570    1.5538 N   0  0  0  0  0
    4.6893    1.6618    0.2564 C   0  0  0  0  0
    4.7148    0.7871   -0.6144 O   0  0  0  0  0
    4.8676    3.1392   -0.1066 C   0  0  0  0  0
    6.2852    3.3712   -0.3996 N   0  0  0  0  0
    6.8969    3.1036   -1.6243 C   0  0  0  0  0
    8.1870    3.0123   -1.7596 N   0  0  0  0  0
    8.9961    3.1317   -0.6265 C   0  0  0  0  0
    8.4895    3.5461    0.5984 C   0  0  0  0  0
    7.0516    3.8089    0.6756 C   0  0  0  0  0
    6.5985    4.3847    1.6629 O   0  0  0  0  0
    9.2945    3.6204    1.7380 C   0  0  0  0  0
   10.6371    3.2763    1.6406 C   0  0  0  0  0
   11.1670    2.8517    0.4222 C   0  0  0  0  0
   10.3484    2.7957   -0.7115 C   0  0  0  0  0
   11.3596    3.2487    2.7995 O   0  0  0  0  0
   12.4839    4.1347    2.7958 C   0  0  0  0  0
   12.0749    5.4911    3.3679 C   0  0  0  0  0
   13.2911    6.4092    3.5109 C   0  0  0  0  0
   12.9367    7.7914    3.8670 N   0  0  0  0  0
   12.3110    7.9381    5.1898 C   0  0  0  0  0
   13.2749    7.7252    6.3592 C   0  0  0  0  0
   14.4937    8.6347    6.2406 C   0  0  0  0  0
   15.1329    8.5191    4.8606 C   0  0  0  0  0
   14.0942    8.6942    3.7491 C   0  0  0  0  0
    6.0829    2.9456   -2.8610 C   0  0  0  0  0
    6.3814    1.8887   -3.7305 C   0  0  0  0  0
    5.7393    1.7874   -4.9661 C   0  0  0  0  0
    4.7624    2.7216   -5.3142 C   0  0  0  0  0
    4.4722    3.7863   -4.4565 C   0  0  0  0  0
    5.1524    3.9167   -3.2447 C   0  0  0  0  0
    6.1288    0.7327   -5.7464 O   0  0  0  0  0
    6.0020    0.9306   -7.1509 C   0  0  0  0  0
    2.8050    3.2321    2.2207 H   0  0  0  0  0
    3.1236    3.1921    3.9605 H   0  0  0  0  0
    2.4046    1.7858    3.1515 H   0  0  0  0  0
    5.2233    2.8730    2.6867 H   0  0  0  0  0
    4.3352    0.3303    4.1243 H   0  0  0  0  0
    5.0387    1.7720    4.8831 H   0  0  0  0  0
    6.0070    0.7858    3.7746 H   0  0  0  0  0
    4.4557    0.2529    1.6317 H   0  0  0  0  0
    4.5174    3.7863    0.7006 H   0  0  0  0  0
    4.2256    3.3337   -0.9661 H   0  0  0  0  0
    8.8727    3.9139    2.6951 H   0  0  0  0  0
   12.2016    2.5301    0.3500 H   0  0  0  0  0
   10.7547    2.4549   -1.6602 H   0  0  0  0  0
   12.9381    4.2436    1.8038 H   0  0  0  0  0
   13.2408    3.6772    3.4431 H   0  0  0  0  0
   11.5848    5.3287    4.3349 H   0  0  0  0  0
   11.3232    5.9521    2.7154 H   0  0  0  0  0
   13.8040    6.4238    2.5402 H   0  0  0  0  0
   13.9946    5.9711    4.2283 H   0  0  0  0  0
   11.4450    7.2770    5.2965 H   0  0  0  0  0
   11.8956    8.9527    5.2581 H   0  0  0  0  0
   12.7570    7.9312    7.3031 H   0  0  0  0  0
   13.5964    6.6779    6.3997 H   0  0  0  0  0
   14.1870    9.6743    6.4107 H   0  0  0  0  0
   15.2257    8.3862    7.0168 H   0  0  0  0  0
   15.9147    9.2799    4.7548 H   0  0  0  0  0
   15.6281    7.5455    4.7651 H   0  0  0  0  0
   13.7277    9.7290    3.7640 H   0  0  0  0  0
   14.5749    8.5720    2.7706 H   0  0  0  0  0
    7.1408    1.1590   -3.4589 H   0  0  0  0  0
    4.2148    2.6450   -6.2480 H   0  0  0  0  0
    3.7269    4.5236   -4.7445 H   0  0  0  0  0
    4.9635    4.7842   -2.6187 H   0  0  0  0  0
    6.5426    0.1222   -7.6529 H   0  0  0  0  0
    6.4539    1.8783   -7.4652 H   0  0  0  0  0
    4.9545    0.8730   -7.4622 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
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 29 34  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 32 67  1  0  0  0
 33 34  2  0  0  0
 33 68  1  0  0  0
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 36 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1684573

>  <PubChem CID>
11677610

>  <Formula>
C28H36N4O4

>  <Molecular Weight>
492.620000

>  <IUPAC Name>
2-[2-(3-methoxyphenyl)-4-oxo-6-(3-piperidin-1-ylpropoxy)quinazolin-3-yl]-N-propan-2-ylacetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)NC(=O)CN1C(=NC2=C(C1=O)C=C(C=C2)OCCCN3CCCCC3)C4=CC(=CC=C4)OC

>  <Isomeric SMILES>
CC(C)NC(=O)CN1C(=NC2=C(C1=O)C=C(C=C2)OCCCN3CCCCC3)C4=CC(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C28H36N4O4/c1-20(2)29-26(33)19-32-27(21-9-7-10-22(17-21)35-3)30-25-12-11-23(18-24(25)28(32)34)36-16-8-15-31-13-5-4-6-14-31/h7,9-12,17-18,20H,4-6,8,13-16,19H2,1-3H3,(H,29,33)

>  <InChI Key>
NQOZPTYIJQUKTJ-UHFFFAOYSA-N

