
 MRE 3008-F20

 52 56  0  0  0  0  0  0  0  0999 V2000
    0.9527    0.2177   -1.1775 C   0  0  0  0  0
    2.3720   -0.2677   -0.9353 C   0  0  0  0  0
    2.5604   -0.7579    0.4994 C   0  0  0  0  0
    3.9219   -1.1936    0.7612 N   0  0  0  0  0
    4.3311   -2.4613    1.1100 C   0  0  0  0  0
    5.6866   -2.3583    1.2307 C   0  0  0  0  0
    6.0059   -1.0201    0.9509 C   0  0  0  0  0
    4.9346   -0.2907    0.6797 N   0  0  0  0  0
    7.3111   -0.4894    0.9427 N   0  0  0  0  0
    8.2408   -1.3604    1.2268 C   0  0  0  0  0
    8.0155   -2.7154    1.5263 N   0  0  0  0  0
    6.7726   -3.2720    1.5483 C   0  0  0  0  0
    6.8458   -4.5429    1.8485 N   0  0  0  0  0
    8.2148   -4.7295    1.9913 C   0  0  0  0  0
    8.9658   -3.6259    1.8043 N   0  0  0  0  0
    8.8259   -6.0540    2.3110 C   0  0  0  0  0
    8.1414   -7.2299    2.5538 C   0  0  0  0  0
    9.1170   -8.2289    2.7968 C   0  0  0  0  0
   10.3365   -7.6051    2.6868 C   0  0  0  0  0
   10.1722   -6.2892    2.4003 O   0  0  0  0  0
    9.5910   -1.0748    1.2715 N   0  0  0  0  0
   10.2635    0.1052    1.0351 C   0  0  0  0  0
   11.4845    0.1015    1.1655 O   0  0  0  0  0
    9.4790    1.1662    0.6688 N   0  0  0  0  0
    9.8834    2.4791    0.3634 C   0  0  0  0  0
   11.2057    2.9194    0.4150 C   0  0  0  0  0
   11.5220    4.2447    0.0983 C   0  0  0  0  0
   10.5233    5.1497   -0.2567 C   0  0  0  0  0
    9.2020    4.7135   -0.3285 C   0  0  0  0  0
    8.8854    3.3851   -0.0164 C   0  0  0  0  0
   10.9563    6.4135   -0.5471 O   0  0  0  0  0
   10.0127    7.4521   -0.3122 C   0  0  0  0  0
    0.8449    0.5725   -2.2074 H   0  0  0  0  0
    0.7024    1.0457   -0.5064 H   0  0  0  0  0
    0.2290   -0.5874   -1.0171 H   0  0  0  0  0
    3.0673    0.5524   -1.1516 H   0  0  0  0  0
    2.6085   -1.0742   -1.6398 H   0  0  0  0  0
    1.8934   -1.6018    0.7087 H   0  0  0  0  0
    2.3397    0.0361    1.2219 H   0  0  0  0  0
    3.6395   -3.2841    1.2241 H   0  0  0  0  0
    7.0661   -7.3457    2.5541 H   0  0  0  0  0
    8.9533   -9.2734    3.0215 H   0  0  0  0  0
   11.3616   -7.9374    2.7788 H   0  0  0  0  0
   10.2177   -1.8385    1.5185 H   0  0  0  0  0
    8.4812    0.9741    0.6111 H   0  0  0  0  0
   12.0193    2.2609    0.7004 H   0  0  0  0  0
   12.5576    4.5725    0.1432 H   0  0  0  0  0
    8.4010    5.3749   -0.6403 H   0  0  0  0  0
    7.8469    3.0672   -0.0819 H   0  0  0  0  0
   10.5401    8.4066   -0.4041 H   0  0  0  0  0
    9.6017    7.3934    0.7016 H   0  0  0  0  0
    9.2159    7.4404   -1.0620 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
 31 32  1  0  0  0
 32 50  1  0  0  0
 32 51  1  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
MRE 3008-F20

>  <PubChem CID>
5310960

>  <Formula>
C21H20N8O3

>  <Molecular Weight>
432.444000

>  <IUPAC Name>


>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)NC5=CC=C(C=C5)OC

>  <Isomeric SMILES>
CCCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)NC5=CC=C(C=C5)OC

>  <InChI Std. ID>
InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)

>  <InChI Key>
CJRNHKSLHHWUAB-UHFFFAOYSA-N

