
 CHEMBL2431108

 57 61  0  0  0  0  0  0  0  0999 V2000
    7.8198   -0.2813    2.8257 C   0  0  0  0  0
    6.6527   -0.0473    2.0459 O   0  0  0  0  0
    6.4349    1.2387    1.6280 C   0  0  0  0  0
    7.3925    2.2236    1.3646 C   0  0  0  0  0
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    5.6207    3.8017    0.7588 C   0  0  0  0  0
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    5.0839    1.5368    1.4271 C   0  0  0  0  0
    3.3328    3.1982    0.7406 C   0  0  0  0  0
    3.0145    4.4510    0.3711 N   0  0  0  0  0
    4.0068    5.3374    0.1902 C   0  0  0  0  0
    5.3054    5.0374    0.3660 N   0  0  0  0  0
    3.6467    6.7369   -0.2421 C   0  0  0  0  0
    4.3244    7.3592   -1.4431 C   0  0  0  0  0
    2.8812    6.9619   -1.5273 C   0  0  0  0  0
    2.2944    2.2271    0.8134 N   0  0  0  0  0
    2.2544    1.4844   -0.4760 C   0  0  0  0  0
    1.1451    0.4119   -0.4437 C   0  0  0  0  0
   -0.1540    1.0147   -0.1053 N   0  0  0  0  0
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    0.9735    2.8402    1.1352 C   0  0  0  0  0
   -1.0467    1.4857   -1.0738 C   0  0  0  0  0
   -1.7844    2.4502   -0.8840 O   0  0  0  0  0
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    8.7179    1.8946    1.4703 O   0  0  0  0  0
    9.6177    2.9612    1.7530 C   0  0  0  0  0
    7.6652   -1.2124    3.3804 H   0  0  0  0  0
    7.9921    0.5114    3.5617 H   0  0  0  0  0
    8.6908   -0.4302    2.1812 H   0  0  0  0  0
    7.6810    4.2667    0.6927 H   0  0  0  0  0
    4.3404    0.7692    1.6337 H   0  0  0  0  0
    3.4115    7.4094    0.5774 H   0  0  0  0  0
    5.0489    6.7657   -1.9901 H   0  0  0  0  0
    4.5650    8.4143   -1.3923 H   0  0  0  0  0
    2.1333    7.7459   -1.5360 H   0  0  0  0  0
    2.6231    6.0979   -2.1300 H   0  0  0  0  0
    3.2079    0.9802   -0.6701 H   0  0  0  0  0
    2.0624    2.1777   -1.3066 H   0  0  0  0  0
    1.1269   -0.0948   -1.4084 H   0  0  0  0  0
    1.3646   -0.3361    0.3270 H   0  0  0  0  0
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    0.1114    1.0127    1.9563 H   0  0  0  0  0
    0.6901    3.5898    0.3846 H   0  0  0  0  0
    1.0190    3.3267    2.1170 H   0  0  0  0  0
   -1.0333   -1.2134   -1.6019 H   0  0  0  0  0
   -1.1892   -2.2885   -3.8278 H   0  0  0  0  0
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   -1.5710    1.5732   -5.6802 H   0  0  0  0  0
   -1.3759    2.6622   -3.4611 H   0  0  0  0  0
   10.5670    2.5191    2.0702 H   0  0  0  0  0
    9.2522    3.5892    2.5729 H   0  0  0  0  0
    9.8115    3.5560    0.8551 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431108

>  <PubChem CID>
56593289

>  <Formula>
C24H26N4O3

>  <Molecular Weight>
418.497000

>  <IUPAC Name>
[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-phenylmethanone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CC3)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CC3)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C24H26N4O3/c1-30-20-14-18-19(15-21(20)31-2)25-22(16-8-9-16)26-23(18)27-10-12-28(13-11-27)24(29)17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3

>  <InChI Key>
LAVIRFINTRGEDZ-UHFFFAOYSA-N

