
 CHEMBL125604

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.5868    1.5947    1.3159 C   0  0  0  0  0
    3.8658    0.5929    0.2346 C   0  0  0  0  0
    3.8474    0.9630   -1.1153 C   0  0  0  0  0
    4.1619    0.0338   -2.1094 C   0  0  0  0  0
    4.4876   -1.2785   -1.7644 C   0  0  0  0  0
    4.4505   -1.6769   -0.4244 C   0  0  0  0  0
    4.1627   -0.7347    0.5724 C   0  0  0  0  0
    4.8181   -3.0545   -0.0074 C   0  0  0  0  0
    5.5517   -3.1698    0.9744 O   0  0  0  0  0
    4.3530   -4.1575   -0.7306 N   0  0  0  0  0
    3.0754   -4.1584   -1.4744 C   0  0  0  0  0
    3.0434   -5.2587   -2.5551 C   0  0  0  0  0
    3.3659   -6.5714   -1.9717 N   0  0  0  0  0
    4.6777   -6.5858   -1.3030 C   0  0  0  0  0
    4.7676   -5.4820   -0.2304 C   0  0  0  0  0
    2.3257   -7.1565   -1.2468 C   0  0  0  0  0
    1.0722   -6.7407   -1.4803 N   0  0  0  0  0
    0.0643   -7.2975   -0.8025 C   0  0  0  0  0
   -1.2334   -6.8756   -1.0500 C   0  0  0  0  0
   -2.3485   -7.4130   -0.3864 C   0  0  0  0  0
   -2.1555   -8.4182    0.5697 C   0  0  0  0  0
   -0.8495   -8.8572    0.8210 C   0  0  0  0  0
    0.2620   -8.2898    0.1476 C   0  0  0  0  0
    1.5973   -8.6475    0.3397 C   0  0  0  0  0
    2.6120   -8.1020   -0.3423 N   0  0  0  0  0
    1.9703   -9.6199    1.2784 N   0  0  0  0  0
   -3.2453   -8.9709    1.1836 O   0  0  0  0  0
   -3.0403   -9.5687    2.4586 C   0  0  0  0  0
   -3.5188   -6.8311   -0.7976 O   0  0  0  0  0
   -4.7408   -7.2431   -0.2057 C   0  0  0  0  0
    3.4496    2.6006    0.9055 H   0  0  0  0  0
    4.4274    1.6352    2.0168 H   0  0  0  0  0
    2.6771    1.3219    1.8594 H   0  0  0  0  0
    3.6096    1.9856   -1.4015 H   0  0  0  0  0
    4.1696    0.3399   -3.1526 H   0  0  0  0  0
    4.7776   -1.9800   -2.5417 H   0  0  0  0  0
    4.1898   -1.0371    1.6182 H   0  0  0  0  0
    2.8748   -3.1942   -1.9402 H   0  0  0  0  0
    2.2828   -4.3136   -0.7325 H   0  0  0  0  0
    2.0879   -5.2586   -3.0927 H   0  0  0  0  0
    3.8060   -5.0293   -3.3113 H   0  0  0  0  0
    4.9275   -7.5653   -0.8783 H   0  0  0  0  0
    5.4430   -6.3916   -2.0659 H   0  0  0  0  0
    4.1210   -5.7190    0.6234 H   0  0  0  0  0
    5.7967   -5.4302    0.1428 H   0  0  0  0  0
   -1.3909   -6.0964   -1.7941 H   0  0  0  0  0
   -0.6612   -9.6694    1.5164 H   0  0  0  0  0
    2.9857   -9.6841    1.2407 H   0  0  0  0  0
    1.6570   -9.3653    2.2084 H   0  0  0  0  0
   -4.0244   -9.7609    2.8969 H   0  0  0  0  0
   -2.4996   -8.8959    3.1329 H   0  0  0  0  0
   -2.5278  -10.5309    2.3637 H   0  0  0  0  0
   -5.5394   -6.6353   -0.6430 H   0  0  0  0  0
   -4.7470   -7.0534    0.8722 H   0  0  0  0  0
   -4.9631   -8.2879   -0.4432 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 25  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL125604

>  <PubChem CID>
10525453

>  <Formula>
C22H25N5O3

>  <Molecular Weight>
407.474000

>  <IUPAC Name>
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=CC(=C1)C(=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C(=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

>  <InChI Std. ID>
InChI=1S/C22H25N5O3/c1-14-5-4-6-15(11-14)21(28)26-7-9-27(10-8-26)22-24-17-13-19(30-3)18(29-2)12-16(17)20(23)25-22/h4-6,11-13H,7-10H2,1-3H3,(H2,23,24,25)

>  <InChI Key>
FCWLZABPRJLQBH-UHFFFAOYSA-N

