
 BDBM50295235

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.5936    1.5298    0.4618 C   0  0  0  0  0
    2.9661    1.3548   -0.1178 C   0  0  0  0  0
    3.8599    0.4239    0.4276 C   0  0  0  0  0
    5.1229    0.2143   -0.1424 C   0  0  0  0  0
    5.5191    1.0009   -1.2487 C   0  0  0  0  0
    4.6282    1.9306   -1.7875 C   0  0  0  0  0
    3.3537    2.0940   -1.2406 C   0  0  0  0  0
    6.8174    0.9274   -1.7860 N   0  0  0  0  0
    7.3118   -0.2355   -2.0786 C   0  0  0  0  0
    8.7887   -0.2672   -2.4304 C   0  0  0  0  0
    9.1728   -1.3756   -3.4206 C   0  0  0  0  0
   10.7135   -1.4260   -3.5756 C   0  0  0  0  0
   11.0509   -0.7737   -4.9169 C   0  0  0  0  0
    9.7538   -0.1764   -5.4349 C   0  0  0  0  0
    8.6793   -1.0785   -4.8484 C   0  0  0  0  0
    8.6445   -2.7067   -2.8896 C   0  0  0  0  0
    7.1442   -2.6642   -2.7247 C   0  0  0  0  0
    6.4422   -3.5601   -3.1955 O   0  0  0  0  0
    6.5438   -1.5350   -1.9153 C   0  0  0  0  0
    6.4694   -1.8694   -0.4126 C   0  0  0  0  0
    5.9796   -0.7483    0.4574 N   0  0  0  0  0
    5.6563   -3.1376   -0.1045 C   0  0  0  0  0
    4.2468   -3.0800   -0.1728 C   0  0  0  0  0
    3.4471   -4.1955    0.0750 C   0  0  0  0  0
    4.0378   -5.4171    0.3533 C   0  0  0  0  0
    5.4269   -5.5162    0.3957 C   0  0  0  0  0
    6.2481   -4.3876    0.2039 C   0  0  0  0  0
    8.0229   -4.6389    0.2371 S   0  0  0  0  0
    8.2926   -5.3358    1.8762 C   0  0  0  0  0
    8.9362   -6.5249    1.7825 F   0  0  0  0  0
    9.0826   -4.5145    2.6096 F   0  0  0  0  0
    7.1640   -5.5456    2.5883 F   0  0  0  0  0
    1.3423    2.5929    0.5376 H   0  0  0  0  0
    1.5292    1.1055    1.4691 H   0  0  0  0  0
    0.8536    1.0309   -0.1718 H   0  0  0  0  0
    3.5738   -0.1614    1.2993 H   0  0  0  0  0
    4.9337    2.5355   -2.6369 H   0  0  0  0  0
    2.6720    2.8151   -1.6861 H   0  0  0  0  0
    9.0852    0.7199   -2.8044 H   0  0  0  0  0
    9.3201   -0.4138   -1.4802 H   0  0  0  0  0
   11.0906   -2.4558   -3.5717 H   0  0  0  0  0
   11.2249   -0.9048   -2.7579 H   0  0  0  0  0
   11.8364   -0.0178   -4.8190 H   0  0  0  0  0
   11.4165   -1.5381   -5.6129 H   0  0  0  0  0
    9.6368    0.8511   -5.0732 H   0  0  0  0  0
    9.7218   -0.1518   -6.5281 H   0  0  0  0  0
    7.6939   -0.6035   -4.8791 H   0  0  0  0  0
    8.6225   -2.0021   -5.4385 H   0  0  0  0  0
    8.8952   -3.5269   -3.5730 H   0  0  0  0  0
    9.0976   -2.9413   -1.9222 H   0  0  0  0  0
    5.5401   -1.3835   -2.3372 H   0  0  0  0  0
    7.4942   -2.0292   -0.0613 H   0  0  0  0  0
    6.7905   -0.2081    0.7712 H   0  0  0  0  0
    3.7464   -2.1510   -0.4293 H   0  0  0  0  0
    2.3647   -4.1073    0.0317 H   0  0  0  0  0
    3.4217   -6.2961    0.5227 H   0  0  0  0  0
    5.8599   -6.4979    0.5791 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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 15 47  1  0  0  0
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 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
BDBM50295235

>  <PubChem CID>
91934306

>  <Formula>
C25H25F3N2OS

>  <Molecular Weight>
458.543000

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

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N=C3CC4(CCCC4)CC(=O)C3C(N2)C5=CC=CC=C5SC(F)(F)F

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N=C3CC4(CCCC4)CC(=O)C3C(N2)C5=CC=CC=C5SC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H25F3N2OS/c1-15-8-9-17-18(12-15)30-23(16-6-2-3-7-21(16)32-25(26,27)28)22-19(29-17)13-24(14-20(22)31)10-4-5-11-24/h2-3,6-9,12,22-23,30H,4-5,10-11,13-14H2,1H3

>  <InChI Key>
IYJWWGCZTYVUBR-UHFFFAOYSA-N

