
 CHEMBL7897

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.7449    0.1097   -0.8248 N   0  0  0  0  0
    3.4994    1.3335   -0.7427 C   0  0  0  0  0
    2.9239    2.6073   -0.8628 C   0  0  0  0  0
    3.7006    3.7692   -0.7573 C   0  0  0  0  0
    5.0727    3.6861   -0.5447 C   0  0  0  0  0
    5.6808    2.4387   -0.4611 C   0  0  0  0  0
    4.9106    1.2749   -0.5761 C   0  0  0  0  0
    5.5441   -0.0298   -0.5521 C   0  0  0  0  0
    6.8008   -0.3716   -0.3615 N   0  0  0  0  0
    6.7858   -1.7333   -0.5904 C   0  0  0  0  0
    5.5924   -2.2354   -0.9352 N   0  0  0  0  0
    4.8086   -1.1382   -0.8669 N   0  0  0  0  0
    3.4255   -1.0948   -1.1629 C   0  0  0  0  0
    2.8946   -2.1105   -1.7713 N   0  0  0  0  0
    8.0182   -2.5705   -0.4788 C   0  0  0  0  0
    9.2746   -2.1064   -0.1331 C   0  0  0  0  0
   10.1442   -3.2240   -0.1453 C   0  0  0  0  0
    9.3695   -4.3030   -0.4971 C   0  0  0  0  0
    8.0837   -3.9201   -0.7010 O   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    1.9891    0.5921    1.9804 S   0  0  0  0  0
    1.0798    0.3105    3.0693 O   0  0  0  0  0
    3.3684    0.1722    2.0500 O   0  0  0  0  0
    2.0269    2.1974    1.8361 O   0  0  0  0  0
    0.4769    1.4077    0.3836 H   0  0  0  0  0
    0.8600   -1.0705    1.1188 H   0  0  0  0  0
    0.0868   -0.4951   -1.1540 H   0  0  0  0  0
    1.8653    2.7509   -1.0491 H   0  0  0  0  0
    3.2276    4.7451   -0.8506 H   0  0  0  0  0
    5.6721    4.5903   -0.4681 H   0  0  0  0  0
    6.7587    2.3690   -0.3234 H   0  0  0  0  0
    1.9383   -1.9091   -2.0584 H   0  0  0  0  0
    9.5221   -1.0797    0.0997 H   0  0  0  0  0
   11.2020   -3.2412    0.0753 H   0  0  0  0  0
    9.5687   -5.3560   -0.6387 H   0  0  0  0  0
    0.9218    1.0090   -1.1725 H   0  0  0  0  0
   -0.4667   -0.0535    0.5107 H   0  0  0  0  0
    1.2619   -1.4863   -0.3466 H   0  0  0  0  0
    2.9589    2.4887    1.9605 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL7897

>  <PubChem CID>
14031897

>  <Formula>
C15H15N5O4S

>  <Molecular Weight>
361.376000

>  <IUPAC Name>
2-(furan-2-yl)-6-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-imine;methanesulfonic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C2=CC=CC=C2C3=NC(=NN3C1=N)C4=CC=CO4.CS(=O)(=O)O

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C3=NC(=NN3C1=N)C4=CC=CO4.CS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C14H11N5O.CH4O3S/c1-18-10-6-3-2-5-9(10)13-16-12(11-7-4-8-20-11)17-19(13)14(18)15;1-5(2,3)4/h2-8,15H,1H3;1H3,(H,2,3,4)

>  <InChI Key>
ANOCUVGOAQCHOV-UHFFFAOYSA-N

