
 F3277-0121

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.3398   -0.2882   -1.4385 C   0  0  0  0  0
    2.5134    0.2298   -0.0203 C   0  0  0  0  0
    3.1047    1.6140   -0.0126 C   0  0  0  0  0
    4.4437    1.7023   -0.0263 N   0  0  0  0  0
    4.8964    2.9757   -0.0216 C   0  0  0  0  0
    4.0597    4.0812   -0.0176 C   0  0  0  0  0
    2.6654    3.9448   -0.0234 C   0  0  0  0  0
    2.2301    2.6480   -0.0204 N   0  0  0  0  0
    1.7181    4.9828    0.0045 N   0  0  0  0  0
    0.3687    4.5517   -0.4118 C   0  0  0  0  0
   -0.6704    5.6863   -0.2614 C   0  0  0  0  0
   -0.2981    6.9787   -0.8732 N   0  0  0  0  0
    1.0331    7.3629   -0.3640 C   0  0  0  0  0
    2.1468    6.2968   -0.5047 C   0  0  0  0  0
   -0.3221    6.9153   -2.3320 C   0  0  0  0  0
    4.8083    5.2255   -0.0102 O   0  0  0  0  0
    6.1168    4.8496   -0.0076 C   0  0  0  0  0
    7.2043    5.7196    0.0039 C   0  0  0  0  0
    8.4743    5.1330    0.0029 C   0  0  0  0  0
    8.6297    3.7442   -0.0094 C   0  0  0  0  0
    7.5153    2.8933   -0.0198 C   0  0  0  0  0
    6.2287    3.4649   -0.0182 C   0  0  0  0  0
    1.9084   -1.2941   -1.4242 H   0  0  0  0  0
    3.3001   -0.3378   -1.9629 H   0  0  0  0  0
    1.6739    0.3597   -2.0184 H   0  0  0  0  0
    3.1643   -0.4467    0.5455 H   0  0  0  0  0
    1.5440    0.2438    0.4908 H   0  0  0  0  0
    0.0208    3.7169    0.2098 H   0  0  0  0  0
    0.3898    4.2096   -1.4546 H   0  0  0  0  0
   -1.6372    5.3507   -0.6565 H   0  0  0  0  0
   -0.8371    5.8613    0.8101 H   0  0  0  0  0
    1.3610    8.2961   -0.8386 H   0  0  0  0  0
    0.9222    7.6026    0.7023 H   0  0  0  0  0
    2.4495    6.2128   -1.5557 H   0  0  0  0  0
    2.9963    6.6757    0.0715 H   0  0  0  0  0
   -0.0786    7.8952   -2.7581 H   0  0  0  0  0
   -1.3290    6.6651   -2.6844 H   0  0  0  0  0
    0.3756    6.1823   -2.7493 H   0  0  0  0  0
    7.0681    6.7948    0.0151 H   0  0  0  0  0
    9.3564    5.7707    0.0133 H   0  0  0  0  0
    9.6294    3.3145   -0.0093 H   0  0  0  0  0
    7.6386    1.8147   -0.0273 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
F3277-0121

>  <PubChem CID>
3991311

>  <Formula>
C17H20N4O

>  <Molecular Weight>
296.374000

>  <IUPAC Name>
2-ethyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(C(=N1)N3CCN(CC3)C)OC4=CC=CC=C42

>  <Isomeric SMILES>
CCC1=NC2=C(C(=N1)N3CCN(CC3)C)OC4=CC=CC=C42

>  <InChI Std. ID>
InChI=1S/C17H20N4O/c1-3-14-18-15-12-6-4-5-7-13(12)22-16(15)17(19-14)21-10-8-20(2)9-11-21/h4-7H,3,8-11H2,1-2H3

>  <InChI Key>
ASDWPEHJDKKDRB-UHFFFAOYSA-N

