
 CHEMBL314226

 39 42  0  0  0  0  0  0  0  0999 V2000
   -0.0773    1.1377    0.6625 C   0  0  0  0  0
    1.2277    0.6319    0.3149 N   0  0  0  0  0
    2.4307    1.1526    0.6709 C   0  0  0  0  0
    3.3935    0.3214    0.1190 C   0  0  0  0  0
    2.6436   -0.6893   -0.5136 C   0  0  0  0  0
    1.3279   -0.4715   -0.4396 N   0  0  0  0  0
    3.1541   -1.7685   -1.1288 N   0  0  0  0  0
    4.3467   -2.4438   -0.7901 C   0  0  0  0  0
    5.4687   -1.8357   -0.1823 C   0  0  0  0  0
    6.5644   -2.6493    0.1571 C   0  0  0  0  0
    6.5647   -4.0126   -0.1024 C   0  0  0  0  0
    5.4872   -4.6125   -0.7258 C   0  0  0  0  0
    4.3884   -3.8299   -1.0732 C   0  0  0  0  0
    7.6266   -4.7531    0.2407 F   0  0  0  0  0
    5.6954   -0.4714    0.0557 N   0  0  0  0  0
    4.8289    0.4835    0.1835 C   0  0  0  0  0
    5.2262    1.7981    0.4297 N   0  0  0  0  0
    4.9716    2.7953   -0.6357 C   0  0  0  0  0
    5.1821    4.2279   -0.1028 C   0  0  0  0  0
    6.5207    4.4483    0.4799 N   0  0  0  0  0
    6.7503    3.4318    1.5274 C   0  0  0  0  0
    6.5651    1.9826    1.0336 C   0  0  0  0  0
    0.0316    2.0281    1.2867 H   0  0  0  0  0
   -0.6127    0.3601    1.2133 H   0  0  0  0  0
   -0.6066    1.3899   -0.2597 H   0  0  0  0  0
    2.5201    2.0476    1.2703 H   0  0  0  0  0
    2.4406   -2.3790   -1.5093 H   0  0  0  0  0
    7.4394   -2.2039    0.6217 H   0  0  0  0  0
    5.5031   -5.6772   -0.9327 H   0  0  0  0  0
    3.5412   -4.3153   -1.5532 H   0  0  0  0  0
    3.9503    2.7198   -1.0223 H   0  0  0  0  0
    5.6500    2.6072   -1.4778 H   0  0  0  0  0
    5.0362    4.9426   -0.9202 H   0  0  0  0  0
    4.4223    4.4560    0.6552 H   0  0  0  0  0
    7.2153    4.3077   -0.2549 H   0  0  0  0  0
    7.7680    3.5541    1.9137 H   0  0  0  0  0
    6.0693    3.6268    2.3654 H   0  0  0  0  0
    7.3428    1.7398    0.2979 H   0  0  0  0  0
    6.6850    1.3069    1.8888 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 29  1  0  0  0
 13 30  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL314226

>  <PubChem CID>
135759115

>  <Formula>
C15H17FN6

>  <Molecular Weight>
300.341000

>  <IUPAC Name>
7-fluoro-2-methyl-4-piperazin-1-yl-10H-pyrazolo[3,4-b][1,5]benzodiazepine

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C=C2C(=N1)NC3=C(C=C(C=C3)F)N=C2N4CCNCC4

>  <Isomeric SMILES>
CN1C=C2C(=N1)NC3=C(C=C(C=C3)F)N=C2N4CCNCC4

>  <InChI Std. ID>
InChI=1S/C15H17FN6/c1-21-9-11-14(20-21)18-12-3-2-10(16)8-13(12)19-15(11)22-6-4-17-5-7-22/h2-3,8-9,17H,4-7H2,1H3,(H,18,20)

>  <InChI Key>
AATNUAIEJXUQIC-UHFFFAOYSA-N

