
 CHEMBL1396454

 44 48  0  0  0  0  0  0  0  0999 V2000
   -0.6958    4.3376   -1.6267 C   0  0  0  0  0
    0.5636    4.8106   -1.2478 C   0  0  0  0  0
    1.5506    3.9185   -0.8330 C   0  0  0  0  0
    1.2576    2.5528   -0.8120 C   0  0  0  0  0
    0.0068    2.0595   -1.2020 C   0  0  0  0  0
   -0.9792    2.9667   -1.6005 C   0  0  0  0  0
   -0.2217    0.5681   -1.1442 C   0  0  0  0  0
    0.7050   -0.2582   -0.7257 N   0  0  0  0  0
    1.9203    0.2489   -0.3637 C   0  0  0  0  0
    3.1236   -0.2937    0.0640 C   0  0  0  0  0
    4.0288    0.7224    0.2871 N   0  0  0  0  0
    3.4440    1.8771    0.0055 N   0  0  0  0  0
    2.1904    1.6012   -0.3958 N   0  0  0  0  0
    3.4657   -1.6990    0.2520 C   0  0  0  0  0
    4.7668   -2.0387    0.6664 C   0  0  0  0  0
    5.1406   -3.3741    0.8440 C   0  0  0  0  0
    4.2142   -4.3798    0.6081 C   0  0  0  0  0
    2.9227   -4.0750    0.2011 C   0  0  0  0  0
    2.5495   -2.7382    0.0241 C   0  0  0  0  0
    4.5701   -5.6601    0.7742 F   0  0  0  0  0
   -1.4424    0.0613   -1.5455 N   0  0  0  0  0
   -1.6871   -1.3710   -1.5759 C   0  0  0  0  0
   -3.0891   -1.6494   -2.0682 C   0  0  0  0  0
   -4.2038   -1.1396   -1.3806 C   0  0  0  0  0
   -5.4975   -1.4147   -1.8269 C   0  0  0  0  0
   -5.6792   -2.2049   -2.9551 C   0  0  0  0  0
   -4.5922   -2.7239   -3.6474 C   0  0  0  0  0
   -3.2970   -2.4468   -3.2054 C   0  0  0  0  0
   -6.9207   -2.4730   -3.3806 F   0  0  0  0  0
   -1.4637    5.0434   -1.9384 H   0  0  0  0  0
    0.7720    5.8780   -1.2689 H   0  0  0  0  0
    2.5256    4.2941   -0.5296 H   0  0  0  0  0
   -1.9751    2.6397   -1.8799 H   0  0  0  0  0
    5.5064   -1.2614    0.8529 H   0  0  0  0  0
    6.1460   -3.6299    1.1617 H   0  0  0  0  0
    2.2121   -4.8753    0.0219 H   0  0  0  0  0
    1.5324   -2.5303   -0.2953 H   0  0  0  0  0
   -1.9265    0.5631   -2.2799 H   0  0  0  0  0
   -1.5748   -1.8031   -0.5745 H   0  0  0  0  0
   -0.9552   -1.8561   -2.2330 H   0  0  0  0  0
   -4.0639   -0.5279   -0.4903 H   0  0  0  0  0
   -6.3625   -1.0241   -1.2999 H   0  0  0  0  0
   -4.7595   -3.3438   -4.5229 H   0  0  0  0  0
   -2.4525   -2.8634   -3.7515 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 25 26  2  0  0  0
 25 42  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 43  1  0  0  0
 28 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1396454

>  <PubChem CID>
16009717

>  <Formula>
C22H15F2N5

>  <Molecular Weight>
387.394000

>  <IUPAC Name>
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=NC3=C(N=NN23)C4=CC=C(C=C4)F)NCC5=CC=C(C=C5)F

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=NC3=C(N=NN23)C4=CC=C(C=C4)F)NCC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C22H15F2N5/c23-16-9-5-14(6-10-16)13-25-21-18-3-1-2-4-19(18)29-22(26-21)20(27-28-29)15-7-11-17(24)12-8-15/h1-12H,13H2,(H,25,26)

>  <InChI Key>
ACFHSNCMHBBDDC-UHFFFAOYSA-N

