
 MRE-269

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.4328   -0.9154    1.0734 C   0  0  0  0  0
    2.8061   -0.3172   -0.2816 C   0  0  0  0  0
    1.6571   -0.4580   -1.2810 C   0  0  0  0  0
    3.2556    1.0809   -0.1545 N   0  0  0  0  0
    2.3080    2.1530    0.1947 C   0  0  0  0  0
    2.1924    2.4126    1.7013 C   0  0  0  0  0
    1.2043    3.5443    1.9844 C   0  0  0  0  0
    1.1119    3.8453    3.4743 C   0  0  0  0  0
    0.1255    4.8574    3.6699 O   0  0  0  0  0
    0.0369    5.2434    5.0347 C   0  0  0  0  0
   -1.0305    6.2988    5.2442 C   0  0  0  0  0
   -0.8531    7.5046    5.3299 O   0  0  0  0  0
   -2.2745    5.7842    5.3426 O   0  0  0  0  0
    4.6074    1.4199   -0.1496 C   0  0  0  0  0
    5.6109    0.6437   -0.7275 C   0  0  0  0  0
    6.9352    0.9493   -0.7214 N   0  0  0  0  0
    7.2894    2.1059   -0.1024 C   0  0  0  0  0
    6.3025    2.9349    0.4542 C   0  0  0  0  0
    4.9795    2.5853    0.4234 N   0  0  0  0  0
    6.5424    4.2302    1.1139 C   0  0  0  0  0
    7.2512    5.2696    0.4878 C   0  0  0  0  0
    7.4696    6.4863    1.1412 C   0  0  0  0  0
    6.9723    6.6909    2.4248 C   0  0  0  0  0
    6.2508    5.6831    3.0590 C   0  0  0  0  0
    6.0354    4.4666    2.4054 C   0  0  0  0  0
    8.7477    2.3455   -0.0791 C   0  0  0  0  0
    9.5187    2.1193   -1.2356 C   0  0  0  0  0
   10.9015    2.3213   -1.2431 C   0  0  0  0  0
   11.5465    2.7526   -0.0886 C   0  0  0  0  0
   10.8112    2.9699    1.0734 C   0  0  0  0  0
    9.4285    2.7584    1.0801 C   0  0  0  0  0
    3.2178   -0.7351    1.8151 H   0  0  0  0  0
    2.2949   -1.9983    0.9866 H   0  0  0  0  0
    1.4947   -0.5017    1.4558 H   0  0  0  0  0
    3.6061   -0.9488   -0.6757 H   0  0  0  0  0
    0.7223   -0.0338   -0.9023 H   0  0  0  0  0
    1.4655   -1.5162   -1.4931 H   0  0  0  0  0
    1.8980    0.0372   -2.2281 H   0  0  0  0  0
    1.3124    1.9139   -0.1920 H   0  0  0  0  0
    2.5877    3.0795   -0.3245 H   0  0  0  0  0
    3.1644    2.6686    2.1332 H   0  0  0  0  0
    1.8557    1.5115    2.2216 H   0  0  0  0  0
    0.2094    3.2837    1.6011 H   0  0  0  0  0
    1.5037    4.4550    1.4507 H   0  0  0  0  0
    2.0813    4.1960    3.8483 H   0  0  0  0  0
    0.8197    2.9452    4.0282 H   0  0  0  0  0
    0.9927    5.6599    5.3735 H   0  0  0  0  0
   -0.1993    4.3797    5.6668 H   0  0  0  0  0
   -2.8473    6.5751    5.4280 H   0  0  0  0  0
    5.3954   -0.2713   -1.2648 H   0  0  0  0  0
    7.6392    5.1404   -0.5207 H   0  0  0  0  0
    8.0247    7.2765    0.6408 H   0  0  0  0  0
    7.1396    7.6391    2.9299 H   0  0  0  0  0
    5.8510    5.8417    4.0560 H   0  0  0  0  0
    5.4630    3.6896    2.9097 H   0  0  0  0  0
    9.0339    1.7706   -2.1462 H   0  0  0  0  0
   11.4711    2.1337   -2.1495 H   0  0  0  0  0
   12.6219    2.9091   -0.0911 H   0  0  0  0  0
   11.3127    3.2967    1.9807 H   0  0  0  0  0
    8.8899    2.9137    2.0132 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  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 49  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
MRE-269

>  <PubChem CID>
9931891

>  <Formula>
C25H29N3O3

>  <Molecular Weight>
419.525000

>  <IUPAC Name>
2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)N(CCCCOCC(=O)O)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)N(CCCCOCC(=O)O)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)

>  <InChI Key>
OJQMKCBWYCWFPU-UHFFFAOYSA-N

