
 BDBM50017525

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.6716    0.4170   -0.4939 C   0  0  0  0  0
    2.0260    0.2626    0.1999 C   0  0  0  0  0
    2.4402    1.5857    0.6968 N   0  0  0  0  0
    3.7261    1.6077    0.5123 C   0  0  0  0  0
    4.3093    0.4247   -0.2158 C   0  0  0  0  0
    3.1184   -0.3854   -0.5488 N   0  0  0  0  0
    2.9269   -0.4254   -1.9953 C   0  0  0  0  0
    5.4208   -0.2598    0.6032 C   0  0  0  0  0
    6.5077    0.4178    0.8934 N   0  0  0  0  0
    6.7666    1.7560    0.5448 C   0  0  0  0  0
    5.8549    2.8356    0.6416 C   0  0  0  0  0
    4.4816    2.6798    0.8789 N   0  0  0  0  0
    6.3173    4.1440    0.3880 C   0  0  0  0  0
    7.6488    4.3892    0.0565 C   0  0  0  0  0
    8.5302    3.3251   -0.0271 C   0  0  0  0  0
    8.1033    2.0274    0.2181 C   0  0  0  0  0
    9.8127    3.5530   -0.3382 F   0  0  0  0  0
    5.4092   -1.5932    1.0360 N   0  0  0  0  0
    4.2582   -2.4912    1.1234 C   0  0  0  0  0
    4.2898   -3.5223   -0.0273 C   0  0  0  0  0
    5.5454   -4.3108   -0.1212 N   0  0  0  0  0
    6.7087   -3.3914   -0.0602 C   0  0  0  0  0
    6.6774   -2.3518    1.0881 C   0  0  0  0  0
    5.6182   -5.3332    0.9206 C   0  0  0  0  0
   -0.0616    0.8450    0.1996 H   0  0  0  0  0
    0.2824   -0.5509   -0.8260 H   0  0  0  0  0
    0.7260    1.0928   -1.3538 H   0  0  0  0  0
    1.8389   -0.3523    1.0894 H   0  0  0  0  0
    4.7872    0.8036   -1.1306 H   0  0  0  0  0
    2.7759    0.5685   -2.4320 H   0  0  0  0  0
    2.0766   -1.0623   -2.2599 H   0  0  0  0  0
    3.8008   -0.8770   -2.4794 H   0  0  0  0  0
    3.9663    3.4769    1.2250 H   0  0  0  0  0
    5.6294    4.9858    0.4338 H   0  0  0  0  0
    7.9996    5.3976   -0.1378 H   0  0  0  0  0
    8.8238    1.2158    0.1751 H   0  0  0  0  0
    3.3039   -1.9746    1.1757 H   0  0  0  0  0
    4.3139   -3.0242    2.0817 H   0  0  0  0  0
    3.4301   -4.1979    0.0593 H   0  0  0  0  0
    4.1636   -3.0000   -0.9826 H   0  0  0  0  0
    7.6403   -3.9681   -0.0090 H   0  0  0  0  0
    6.7470   -2.8490   -1.0144 H   0  0  0  0  0
    6.7573   -2.8524    2.0603 H   0  0  0  0  0
    7.5603   -1.7098    1.0000 H   0  0  0  0  0
    6.5239   -5.9375    0.7963 H   0  0  0  0  0
    4.7716   -6.0237    0.8365 H   0  0  0  0  0
    5.6223   -4.9223    1.9349 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
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 10 11  2  0  0  0
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 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
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 16 36  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
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 20 21  1  0  0  0
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 24 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
BDBM50017525

>  <PubChem CID>
53784060

>  <Formula>
C17H23FN6

>  <Molecular Weight>
330.411000

>  <IUPAC Name>
7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-3a,10-dihydro-2H-imidazo[4,5-b][1,5]benzodiazepine

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1N=C2C(N1C)C(=NC3=C(N2)C=CC(=C3)F)N4CCN(CC4)C

>  <Isomeric SMILES>
CC1N=C2C(N1C)C(=NC3=C(N2)C=CC(=C3)F)N4CCN(CC4)C

>  <InChI Std. ID>
InChI=1S/C17H23FN6/c1-11-19-16-15(23(11)3)17(24-8-6-22(2)7-9-24)21-14-10-12(18)4-5-13(14)20-16/h4-5,10-11,15H,6-9H2,1-3H3,(H,19,20)

>  <InChI Key>
DXGLKASDSDAWPQ-UHFFFAOYSA-N

