
 BDBM196630

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.9736    0.1325   -0.3894 C   0  0  0  0  0
    2.3817   -0.0938    0.1542 C   0  0  0  0  0
    2.3851   -1.1806    1.2387 C   0  0  0  0  0
    3.7083   -1.3670    1.8657 N   0  0  0  0  0
    4.4797   -0.2306    2.2075 C   0  0  0  0  0
    5.4762   -0.2564    2.9210 O   0  0  0  0  0
    3.9891    1.0126    1.6621 C   0  0  0  0  0
    4.3713    2.3176    1.8882 C   0  0  0  0  0
    3.5524    3.1026    1.0376 C   0  0  0  0  0
    2.6938    2.3378    0.3413 N   0  0  0  0  0
    2.9967    1.0890    0.7318 N   0  0  0  0  0
    3.5737    4.6024    0.8836 C   0  0  0  0  0
    2.7372    5.3320    1.8429 N   0  0  0  0  0
    2.6036    6.7246    1.7416 C   0  0  0  0  0
    3.4391    7.5690    0.9868 C   0  0  0  0  0
    3.2867    8.9589    1.0152 C   0  0  0  0  0
    2.3136    9.5443    1.8209 C   0  0  0  0  0
    1.4967    8.7338    2.6040 C   0  0  0  0  0
    1.6496    7.3430    2.5691 C   0  0  0  0  0
    4.3044    9.9710    0.0598 Cl  0  0  0  0  0
    4.3976    7.0447    0.2038 F   0  0  0  0  0
    4.0687   -2.6727    2.3353 C   0  0  0  0  0
    3.0866   -3.6162    2.6868 C   0  0  0  0  0
    3.4441   -4.8904    3.1404 C   0  0  0  0  0
    4.7844   -5.2372    3.2293 C   0  0  0  0  0
    5.7743   -4.3327    2.8772 C   0  0  0  0  0
    5.4164   -3.0550    2.4365 C   0  0  0  0  0
    5.1241   -6.4589    3.6596 F   0  0  0  0  0
    0.5636   -0.7974   -0.7974 H   0  0  0  0  0
    0.9769    0.8732   -1.1966 H   0  0  0  0  0
    0.2951    0.4922    0.3914 H   0  0  0  0  0
    3.0434   -0.3924   -0.6693 H   0  0  0  0  0
    1.6809   -0.9274    2.0425 H   0  0  0  0  0
    2.0630   -2.1193    0.7717 H   0  0  0  0  0
    5.1423    2.6570    2.5673 H   0  0  0  0  0
    3.2586    4.8453   -0.1395 H   0  0  0  0  0
    4.6176    4.9194    0.9978 H   0  0  0  0  0
    1.8451    4.8613    1.9784 H   0  0  0  0  0
    2.1966   10.6243    1.8508 H   0  0  0  0  0
    0.7470    9.1808    3.2527 H   0  0  0  0  0
    1.0167    6.7342    3.2125 H   0  0  0  0  0
    2.0299   -3.3696    2.6637 H   0  0  0  0  0
    2.6846   -5.6076    3.4348 H   0  0  0  0  0
    6.8186   -4.6202    2.9455 H   0  0  0  0  0
    6.2157   -2.3746    2.1491 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
BDBM196630

>  <PubChem CID>
134814146

>  <Formula>
C20H17ClF2N4O

>  <Molecular Weight>
402.830000

>  <IUPAC Name>
(7S)-2-[(3-chloro-2-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(C(=O)C2=CC(=NN12)CNC3=C(C(=CC=C3)Cl)F)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C[C@H]1CN(C(=O)C2=CC(=NN12)CNC3=C(C(=CC=C3)Cl)F)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C20H17ClF2N4O/c1-12-11-26(15-7-5-13(22)6-8-15)20(28)18-9-14(25-27(12)18)10-24-17-4-2-3-16(21)19(17)23/h2-9,12,24H,10-11H2,1H3/t12-/m0/s1

>  <InChI Key>
DOGOFKUFACMXBH-LBPRGKRZSA-N

