
 CHEMBL3314874

 63 67  0  0  0  0  0  0  0  0999 V2000
    4.9736   -1.5184   -1.6264 C   0  0  0  0  0
    5.5145   -0.5757   -2.5443 O   0  0  0  0  0
    5.1908    0.7387   -2.3187 C   0  0  0  0  0
    5.0938    1.3780   -1.0708 C   0  0  0  0  0
    4.7891    2.7474   -1.0385 C   0  0  0  0  0
    4.6016    3.4866   -2.2211 C   0  0  0  0  0
    4.7238    2.8382   -3.4522 C   0  0  0  0  0
    5.0210    1.4772   -3.4963 C   0  0  0  0  0
    4.3068    4.9653   -2.1532 C   0  0  0  0  0
    5.4709    5.6656   -1.6607 N   0  0  0  0  0
    5.4609    7.0240   -1.4355 C   0  0  0  0  0
    4.3676    7.7256   -1.2870 N   0  0  0  0  0
    4.5018    9.0885   -1.0648 C   0  0  0  0  0
    5.6680    9.7599   -0.9705 C   0  0  0  0  0
    6.8601    9.0203   -1.1347 C   0  0  0  0  0
    8.1441    9.3158   -1.1491 N   0  0  0  0  0
    8.7393    8.1053   -1.4579 C   0  0  0  0  0
    7.8895    7.0736   -1.5820 N   0  0  0  0  0
    6.7041    7.6832   -1.3680 N   0  0  0  0  0
   10.2097    7.9758   -1.6823 C   0  0  0  0  0
   11.1338    8.9992   -1.5739 C   0  0  0  0  0
   12.3959    8.4494   -1.9071 C   0  0  0  0  0
   12.1687    7.1251   -2.1954 C   0  0  0  0  0
   10.8522    6.8263   -2.0561 O   0  0  0  0  0
    5.6443   11.2314   -0.7297 C   0  0  0  0  0
    4.6104   11.8839   -0.8396 O   0  0  0  0  0
    6.8507   11.7863   -0.3736 N   0  0  0  0  0
    7.0190   13.2129   -0.1692 C   0  0  0  0  0
    7.4947   13.9098   -1.4482 C   0  0  0  0  0
    7.7588   15.3924   -1.3108 C   0  0  0  0  0
    6.9066   16.2356   -0.5836 C   0  0  0  0  0
    7.1530   17.6088   -0.5109 C   0  0  0  0  0
    8.2421   18.1607   -1.1801 C   0  0  0  0  0
    9.0847   17.3402   -1.9251 C   0  0  0  0  0
    8.8432   15.9663   -1.9930 C   0  0  0  0  0
    5.3287    0.6285    0.0507 O   0  0  0  0  0
    5.3511    1.2943    1.3066 C   0  0  0  0  0
    3.9438   -1.2762   -1.3424 H   0  0  0  0  0
    5.6183   -1.6207   -0.7488 H   0  0  0  0  0
    4.9582   -2.4916   -2.1270 H   0  0  0  0  0
    4.7059    3.2825   -0.0963 H   0  0  0  0  0
    4.5952    3.3825   -4.3851 H   0  0  0  0  0
    5.1202    0.9789   -4.4582 H   0  0  0  0  0
    3.4437    5.1262   -1.4960 H   0  0  0  0  0
    4.0375    5.3465   -3.1451 H   0  0  0  0  0
    6.3715    5.2830   -1.9515 H   0  0  0  0  0
    3.5562    9.6214   -0.9588 H   0  0  0  0  0
   10.9149   10.0209   -1.2959 H   0  0  0  0  0
   13.3504    8.9554   -1.9386 H   0  0  0  0  0
   12.8029    6.3044   -2.5017 H   0  0  0  0  0
    7.6816   11.1983   -0.3747 H   0  0  0  0  0
    7.7530   13.3381    0.6339 H   0  0  0  0  0
    6.0679   13.6287    0.1777 H   0  0  0  0  0
    6.7625   13.7626   -2.2523 H   0  0  0  0  0
    8.4162   13.4111   -1.7781 H   0  0  0  0  0
    6.0306   15.8430   -0.0739 H   0  0  0  0  0
    6.4849   18.2486    0.0602 H   0  0  0  0  0
    8.4265   19.2304   -1.1298 H   0  0  0  0  0
    9.9269   17.7705   -2.4610 H   0  0  0  0  0
    9.5065   15.3464   -2.5925 H   0  0  0  0  0
    5.5846    0.5502    2.0743 H   0  0  0  0  0
    4.3706    1.7186    1.5458 H   0  0  0  0  0
    6.1343    2.0590    1.3357 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  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 36  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 32 33  2  0  0  0
 32 57  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 34 35  2  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
 36 37  1  0  0  0
 37 61  1  0  0  0
 37 62  1  0  0  0
 37 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3314874

>  <PubChem CID>
118707843

>  <Formula>
C27H26N6O4

>  <Molecular Weight>
498.543000

>  <IUPAC Name>
5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CNC2=NC=C(C3=NC(=NN32)C4=CC=CO4)C(=O)NCCC5=CC=CC=C5)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CNC2=NC=C(C3=NC(=NN32)C4=CC=CO4)C(=O)NCCC5=CC=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C27H26N6O4/c1-35-21-11-10-19(15-23(21)36-2)16-29-27-30-17-20(26(34)28-13-12-18-7-4-3-5-8-18)25-31-24(32-33(25)27)22-9-6-14-37-22/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,28,34)(H,29,30)

>  <InChI Key>
AISRPRRMNYPGJX-UHFFFAOYSA-N

