
 CHEMBL2431110

 45 48  0  0  0  0  0  0  0  0999 V2000
    4.7343   -1.2349    0.2155 C   0  0  0  0  0
    3.6121   -0.3609    0.1619 O   0  0  0  0  0
    3.8735    0.9747    0.3143 C   0  0  0  0  0
    4.8486    1.5584    1.1286 C   0  0  0  0  0
    4.9682    2.9557    1.1443 C   0  0  0  0  0
    4.1120    3.7872    0.4310 C   0  0  0  0  0
    3.0956    3.2130   -0.3307 C   0  0  0  0  0
    2.9962    1.8018   -0.3915 C   0  0  0  0  0
    2.2559    4.1187   -1.0033 C   0  0  0  0  0
    2.4577    5.4448   -0.9346 N   0  0  0  0  0
    3.4654    5.9079   -0.1757 C   0  0  0  0  0
    4.2942    5.1072    0.5143 N   0  0  0  0  0
    3.6622    7.3995   -0.0557 C   0  0  0  0  0
    4.7329    8.0827   -0.8769 C   0  0  0  0  0
    3.2867    8.3352   -1.1834 C   0  0  0  0  0
    1.1686    3.6408   -1.7705 N   0  0  0  0  0
    0.0117    3.2688   -0.9234 C   0  0  0  0  0
   -0.8818    4.4814   -0.5747 C   0  0  0  0  0
   -1.3503    5.2191   -1.7655 N   0  0  0  0  0
   -0.1627    5.6647   -2.5246 C   0  0  0  0  0
    0.7984    4.5138   -2.9080 C   0  0  0  0  0
    5.6581    0.7385    1.8692 O   0  0  0  0  0
    6.1990    1.2916    3.0652 C   0  0  0  0  0
    4.4606   -2.1546   -0.3112 H   0  0  0  0  0
    4.9595   -1.5098    1.2497 H   0  0  0  0  0
    5.6119   -0.8163   -0.2902 H   0  0  0  0  0
    5.7508    3.4389    1.7224 H   0  0  0  0  0
    2.2296    1.3425   -1.0130 H   0  0  0  0  0
    3.5109    7.7858    0.9484 H   0  0  0  0  0
    5.3034    7.4850   -1.5792 H   0  0  0  0  0
    5.3017    8.8736   -0.4025 H   0  0  0  0  0
    2.8653    9.2970   -0.9164 H   0  0  0  0  0
    2.8767    7.9109   -2.0931 H   0  0  0  0  0
    0.3188    2.7655    0.0010 H   0  0  0  0  0
   -0.5870    2.5384   -1.4826 H   0  0  0  0  0
   -1.7596    4.1288   -0.0213 H   0  0  0  0  0
   -0.3482    5.1692    0.0925 H   0  0  0  0  0
   -1.8750    4.5719   -2.3537 H   0  0  0  0  0
   -0.5064    6.1553   -3.4422 H   0  0  0  0  0
    0.3577    6.4362   -1.9475 H   0  0  0  0  0
    0.2936    3.8793   -3.6483 H   0  0  0  0  0
    1.6888    4.9099   -3.4134 H   0  0  0  0  0
    6.5703    0.4631    3.6763 H   0  0  0  0  0
    5.4378    1.8201    3.6485 H   0  0  0  0  0
    7.0477    1.9448    2.8392 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 22  1  0  0  0
  5  6  2  0  0  0
  5 27  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 28  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 21  1  0  0  0
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 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
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 20 40  1  0  0  0
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 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431110

>  <PubChem CID>
56593292

>  <Formula>
C17H22N4O2

>  <Molecular Weight>
314.389000

>  <IUPAC Name>
2-cyclopropyl-6,7-dimethoxy-4-piperazin-1-ylquinazoline

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CC3)N4CCNCC4)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CC3)N4CCNCC4)OC

>  <InChI Std. ID>
InChI=1S/C17H22N4O2/c1-22-14-9-12-13(10-15(14)23-2)19-16(11-3-4-11)20-17(12)21-7-5-18-6-8-21/h9-11,18H,3-8H2,1-2H3

>  <InChI Key>
DNVUUDPAIIWHMU-UHFFFAOYSA-N

