
 CHEMBL2431138

 65 69  0  0  0  0  0  0  0  0999 V2000
    4.3135    0.3698    3.6925 C   0  0  0  0  0
    5.7346   -0.1341    3.4915 C   0  0  0  0  0
    6.1130   -0.0843    2.1137 O   0  0  0  0  0
    6.7017    1.0466    1.6193 C   0  0  0  0  0
    7.3080    1.0149    0.3573 C   0  0  0  0  0
    7.9016    2.1863   -0.1539 C   0  0  0  0  0
    7.8943    3.3975    0.5271 C   0  0  0  0  0
    7.2504    3.4420    1.7607 C   0  0  0  0  0
    6.6913    2.2627    2.3051 C   0  0  0  0  0
    7.2136    4.6951    2.3950 C   0  0  0  0  0
    7.8086    5.7735    1.8681 N   0  0  0  0  0
    8.4382    5.6195    0.6915 C   0  0  0  0  0
    8.4924    4.4696   -0.0059 N   0  0  0  0  0
    9.1319    6.7991    0.1432 C   0  0  0  0  0
   10.1926    6.6686   -0.7722 C   0  0  0  0  0
   10.8707    7.7882   -1.2651 C   0  0  0  0  0
   10.4943    9.0661   -0.8608 C   0  0  0  0  0
    9.4419    9.2263    0.0353 C   0  0  0  0  0
    8.7722    8.1045    0.5329 C   0  0  0  0  0
    6.5135    4.8270    3.6187 N   0  0  0  0  0
    5.0650    5.0579    3.3685 C   0  0  0  0  0
    4.2826    5.1018    4.7056 C   0  0  0  0  0
    4.8744    6.1093    5.6185 N   0  0  0  0  0
    6.3195    5.8772    5.8475 C   0  0  0  0  0
    7.0718    5.8865    4.4957 C   0  0  0  0  0
    4.0565    6.3793    6.7320 C   0  0  0  0  0
    2.9649    7.2435    6.5090 C   0  0  0  0  0
    2.0922    7.6115    7.5337 C   0  0  0  0  0
    2.2873    7.1135    8.8144 C   0  0  0  0  0
    3.3494    6.2450    9.0660 C   0  0  0  0  0
    4.2390    5.8802    8.0417 C   0  0  0  0  0
    5.2327    4.9563    8.2574 O   0  0  0  0  0
    5.8753    5.0305    9.5252 C   0  0  0  0  0
    7.4281   -0.0414   -0.5084 O   0  0  0  0  0
    6.9098   -1.3066   -0.1277 C   0  0  0  0  0
    4.0497    0.3639    4.7540 H   0  0  0  0  0
    3.6049   -0.2657    3.1518 H   0  0  0  0  0
    4.1765    1.3844    3.3071 H   0  0  0  0  0
    5.7686   -1.1894    3.7855 H   0  0  0  0  0
    6.4573    0.3766    4.1384 H   0  0  0  0  0
    8.3849    2.1456   -1.1288 H   0  0  0  0  0
    6.2400    2.3449    3.2882 H   0  0  0  0  0
   10.5082    5.6784   -1.0974 H   0  0  0  0  0
   11.6947    7.6577   -1.9617 H   0  0  0  0  0
   11.0214    9.9362   -1.2431 H   0  0  0  0  0
    9.1413   10.2213    0.3527 H   0  0  0  0  0
    7.9540    8.2534    1.2365 H   0  0  0  0  0
    4.6384    4.2599    2.7488 H   0  0  0  0  0
    4.9239    6.0075    2.8346 H   0  0  0  0  0
    3.2353    5.3361    4.4795 H   0  0  0  0  0
    4.3112    4.1115    5.1794 H   0  0  0  0  0
    6.7352    6.6607    6.4914 H   0  0  0  0  0
    6.4922    4.9000    6.3121 H   0  0  0  0  0
    6.9710    6.8762    4.0326 H   0  0  0  0  0
    8.1356    5.6942    4.6847 H   0  0  0  0  0
    2.8082    7.6538    5.5136 H   0  0  0  0  0
    1.2657    8.2854    7.3264 H   0  0  0  0  0
    1.6072    7.3889    9.6159 H   0  0  0  0  0
    3.4486    5.8404   10.0678 H   0  0  0  0  0
    5.2591    4.5715   10.3042 H   0  0  0  0  0
    6.1383    6.0614    9.7855 H   0  0  0  0  0
    6.8038    4.4548    9.4596 H   0  0  0  0  0
    7.1198   -2.0073   -0.9422 H   0  0  0  0  0
    5.8227   -1.2717   -0.0065 H   0  0  0  0  0
    7.4133   -1.6905    0.7652 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  3  1  0  0  0
  2 39  1  0  0  0
  2 40  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 34  1  0  0  0
  6  7  2  0  0  0
  6 41  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 42  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
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431138

>  <PubChem CID>
73353870

>  <Formula>
C28H30N4O3

>  <Molecular Weight>
470.573000

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

>  <XlogP>
5.5

>  <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=C5OC)OC

>  <Isomeric SMILES>
CCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5OC)OC

>  <InChI Std. ID>
InChI=1S/C28H30N4O3/c1-4-35-26-18-21-22(19-25(26)34-3)29-27(20-10-6-5-7-11-20)30-28(21)32-16-14-31(15-17-32)23-12-8-9-13-24(23)33-2/h5-13,18-19H,4,14-17H2,1-3H3

>  <InChI Key>
NXMBWHFJPVYHOT-UHFFFAOYSA-N

