
 BDBM50295234

 56 60  0  0  0  0  0  0  0  0999 V2000
    1.1074   -0.3482    1.0133 C   0  0  0  0  0
    2.4807   -0.2995    0.4121 C   0  0  0  0  0
    3.5413   -1.0126    0.9897 C   0  0  0  0  0
    4.8388   -0.9662    0.4504 C   0  0  0  0  0
    5.0729   -0.1416   -0.6762 C   0  0  0  0  0
    4.0155    0.5806   -1.2390 C   0  0  0  0  0
    2.7281    0.4979   -0.7069 C   0  0  0  0  0
    6.3638    0.0904   -1.1927 N   0  0  0  0  0
    7.1496   -0.9133   -1.4192 C   0  0  0  0  0
    8.5926   -0.5758   -1.7349 C   0  0  0  0  0
    9.2340   -1.5439   -2.7337 C   0  0  0  0  0
   10.7348   -1.1824   -2.9135 C   0  0  0  0  0
   10.9354   -0.9093   -4.4001 C   0  0  0  0  0
    9.5716   -0.4514   -4.8787 C   0  0  0  0  0
    8.6271   -1.3945   -4.1479 C   0  0  0  0  0
    9.0896   -2.9646   -2.1903 C   0  0  0  0  0
    7.6458   -3.3400   -1.9756 C   0  0  0  0  0
    7.2560   -4.4735   -2.2737 O   0  0  0  0  0
    6.7280   -2.3595   -1.2666 C   0  0  0  0  0
    6.6319   -2.6933    0.2331 C   0  0  0  0  0
    5.8483   -1.7423    1.0559 N   0  0  0  0  0
    6.1316   -4.1143    0.5329 C   0  0  0  0  0
    6.8923   -5.0854    1.2356 C   0  0  0  0  0
    6.3020   -6.3392    1.5290 C   0  0  0  0  0
    5.0119   -6.6565    1.1102 C   0  0  0  0  0
    4.2876   -5.7295    0.3807 C   0  0  0  0  0
    4.8440   -4.4836    0.0987 C   0  0  0  0  0
    4.0986   -3.6311   -0.6159 F   0  0  0  0  0
    8.3109   -4.8857    1.7286 C   0  0  0  0  0
    8.3488   -4.4183    3.0036 F   0  0  0  0  0
    9.0330   -6.0406    1.7343 F   0  0  0  0  0
    9.0510   -4.0206    0.9833 F   0  0  0  0  0
    0.9066    0.5778    1.5624 H   0  0  0  0  0
    1.0045   -1.1892    1.7065 H   0  0  0  0  0
    0.3509   -0.4729    0.2316 H   0  0  0  0  0
    3.3469   -1.6283    1.8646 H   0  0  0  0  0
    4.2074    1.2296   -2.0893 H   0  0  0  0  0
    1.9267    1.0746   -1.1621 H   0  0  0  0  0
    8.6441    0.4558   -2.1057 H   0  0  0  0  0
    9.1343   -0.6000   -0.7799 H   0  0  0  0  0
   11.4093   -1.9770   -2.5752 H   0  0  0  0  0
   10.9953   -0.2815   -2.3443 H   0  0  0  0  0
   11.7144   -0.1630   -4.5820 H   0  0  0  0  0
   11.2255   -1.8341   -4.9135 H   0  0  0  0  0
    9.3872    0.5867   -4.5794 H   0  0  0  0  0
    9.4683   -0.5202   -5.9654 H   0  0  0  0  0
    7.6025   -1.0101   -4.1476 H   0  0  0  0  0
    8.6145   -2.3600   -4.6697 H   0  0  0  0  0
    9.5337   -3.6871   -2.8859 H   0  0  0  0  0
    9.6090   -3.0738   -1.2320 H   0  0  0  0  0
    5.7605   -2.4574   -1.7736 H   0  0  0  0  0
    7.6375   -2.5804    0.6380 H   0  0  0  0  0
    5.5319   -2.1519    1.9303 H   0  0  0  0  0
    6.8646   -7.0888    2.0868 H   0  0  0  0  0
    4.5825   -7.6296    1.3404 H   0  0  0  0  0
    3.2865   -5.9581    0.0254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 16  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
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 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 19 20  1  0  0  0
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 20 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 25 26  1  0  0  0
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 29 30  1  0  0  0
M  END

>  <Chemical Name>
BDBM50295234

>  <PubChem CID>
91934305

>  <Formula>
C25H24F4N2O

>  <Molecular Weight>
444.474000

>  <IUPAC Name>
6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N=C3CC4(CCCC4)CC(=O)C3C(N2)C5=C(C=CC=C5F)C(F)(F)F

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N=C3CC4(CCCC4)CC(=O)C3C(N2)C5=C(C=CC=C5F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H24F4N2O/c1-14-7-8-17-18(11-14)31-23(21-15(25(27,28)29)5-4-6-16(21)26)22-19(30-17)12-24(13-20(22)32)9-2-3-10-24/h4-8,11,22-23,31H,2-3,9-10,12-13H2,1H3

>  <InChI Key>
HPYKZDZMYGEHHS-UHFFFAOYSA-N

