
 CHEMBL2431140

 61 65  0  0  0  0  0  0  0  0999 V2000
    2.7872   -1.3743    1.9231 C   0  0  0  0  0
    2.6876   -0.6584    0.5869 C   0  0  0  0  0
    3.1478    0.6844    0.6826 O   0  0  0  0  0
    4.4694    1.0031    0.5476 C   0  0  0  0  0
    5.5716    0.1699    0.3282 C   0  0  0  0  0
    6.8513    0.7474    0.2737 C   0  0  0  0  0
    7.0655    2.1143    0.3875 C   0  0  0  0  0
    5.9719    2.9593    0.5422 C   0  0  0  0  0
    4.6824    2.3854    0.6480 C   0  0  0  0  0
    6.2655    4.3383    0.5942 C   0  0  0  0  0
    7.5308    4.7982    0.5523 N   0  0  0  0  0
    8.5127    3.8866    0.4430 C   0  0  0  0  0
    8.3192    2.5607    0.3424 N   0  0  0  0  0
    9.9112    4.3552    0.4210 C   0  0  0  0  0
   10.9689    3.4913    0.7738 C   0  0  0  0  0
   12.3009    3.9123    0.7447 C   0  0  0  0  0
   12.6080    5.2107    0.3533 C   0  0  0  0  0
   11.5845    6.0877    0.0004 C   0  0  0  0  0
   10.2506    5.6653    0.0395 C   0  0  0  0  0
    5.1957    5.2694    0.6558 N   0  0  0  0  0
    4.6670    5.5231   -0.7115 C   0  0  0  0  0
    3.4531    6.4834   -0.6642 C   0  0  0  0  0
    3.8032    7.7407    0.0470 N   0  0  0  0  0
    4.3297    7.4695    1.4091 C   0  0  0  0  0
    5.5692    6.5432    1.3225 C   0  0  0  0  0
    2.7960    8.7187   -0.0756 C   0  0  0  0  0
    2.6772    9.3865   -1.3087 C   0  0  0  0  0
    1.7077   10.3730   -1.5216 C   0  0  0  0  0
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    0.9170   10.0696    0.7285 C   0  0  0  0  0
    1.8929    9.0920    0.9358 C   0  0  0  0  0
    1.9183    8.4970    2.1386 F   0  0  0  0  0
    5.3738   -1.1790    0.2099 O   0  0  0  0  0
    6.4313   -1.9608   -0.3349 C   0  0  0  0  0
    2.3389   -2.3703    1.8606 H   0  0  0  0  0
    2.2677   -0.8048    2.7011 H   0  0  0  0  0
    3.8243   -1.4804    2.2531 H   0  0  0  0  0
    1.6245   -0.5911    0.3269 H   0  0  0  0  0
    3.1443   -1.2072   -0.2412 H   0  0  0  0  0
    7.7373    0.1318    0.1480 H   0  0  0  0  0
    3.8250    3.0345    0.8229 H   0  0  0  0  0
   10.7520    2.4692    1.0822 H   0  0  0  0  0
   13.0924    3.2227    1.0252 H   0  0  0  0  0
   13.6432    5.5395    0.3234 H   0  0  0  0  0
   11.8225    7.1024   -0.3090 H   0  0  0  0  0
    9.4681    6.3672   -0.2445 H   0  0  0  0  0
    4.3428    4.5900   -1.1874 H   0  0  0  0  0
    5.4512    5.9656   -1.3410 H   0  0  0  0  0
    3.1404    6.6854   -1.6956 H   0  0  0  0  0
    2.6172    5.9904   -0.1497 H   0  0  0  0  0
    4.6228    8.4076    1.8949 H   0  0  0  0  0
    3.5705    6.9714    2.0242 H   0  0  0  0  0
    6.3614    7.0620    0.7662 H   0  0  0  0  0
    5.9294    6.3430    2.3387 H   0  0  0  0  0
    3.3703    9.1490   -2.1130 H   0  0  0  0  0
    1.6511   10.8764   -2.4835 H   0  0  0  0  0
    0.0691   11.4778   -0.6641 H   0  0  0  0  0
    0.2344   10.3178    1.5350 H   0  0  0  0  0
    6.0412   -2.9660   -0.5214 H   0  0  0  0  0
    7.2557   -2.0531    0.3791 H   0  0  0  0  0
    6.7778   -1.5566   -1.2923 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 41  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 14  1  0  0  0
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 15 16  1  0  0  0
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 16 17  2  0  0  0
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 29 57  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
 33 34  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431140

>  <PubChem CID>
73346308

>  <Formula>
C27H27FN4O2

>  <Molecular Weight>
458.537000

>  <IUPAC Name>
6-ethoxy-4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methoxy-2-phenylquinazoline

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5F)OC

>  <Isomeric SMILES>
CCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5F)OC

>  <InChI Std. ID>
InChI=1S/C27H27FN4O2/c1-3-34-25-17-20-22(18-24(25)33-2)29-26(19-9-5-4-6-10-19)30-27(20)32-15-13-31(14-16-32)23-12-8-7-11-21(23)28/h4-12,17-18H,3,13-16H2,1-2H3

>  <InChI Key>
NUEQNASIOICUKI-UHFFFAOYSA-N

