
 BDBM50295231

 56 60  0  0  0  0  0  0  0  0999 V2000
    1.1576    0.0064    0.6085 C   0  0  0  0  0
    2.5841    0.0283    0.1440 C   0  0  0  0  0
    3.5573   -0.7616    0.7714 C   0  0  0  0  0
    4.8921   -0.7081    0.3582 C   0  0  0  0  0
    5.2610    0.1440   -0.7101 C   0  0  0  0  0
    4.2916    0.9346   -1.3257 C   0  0  0  0  0
    2.9616    0.8768   -0.9048 C   0  0  0  0  0
    6.5975    0.2480   -1.1430 N   0  0  0  0  0
    7.2567   -0.8430   -1.3972 C   0  0  0  0  0
    8.7394   -0.6867   -1.6813 C   0  0  0  0  0
    9.2987   -1.7581   -2.6277 C   0  0  0  0  0
   10.8340   -1.5832   -2.7669 C   0  0  0  0  0
   11.1032   -1.2338   -4.2296 C   0  0  0  0  0
    9.7860   -0.6901   -4.7488 C   0  0  0  0  0
    8.7639   -1.5842   -4.0675 C   0  0  0  0  0
    8.9547   -3.1327   -2.0514 C   0  0  0  0  0
    7.4570   -3.2997   -1.9887 C   0  0  0  0  0
    6.9267   -4.3054   -2.4618 O   0  0  0  0  0
    6.6481   -2.2329   -1.2786 C   0  0  0  0  0
    6.4843   -2.5725    0.2210 C   0  0  0  0  0
    5.8552   -1.5020    1.0377 N   0  0  0  0  0
    5.7624   -3.8748    0.5824 C   0  0  0  0  0
    4.7418   -4.3734   -0.2548 C   0  0  0  0  0
    4.0832   -5.5727    0.0215 C   0  0  0  0  0
    4.4068   -6.2962    1.1581 C   0  0  0  0  0
    5.3720   -5.8034    2.0311 C   0  0  0  0  0
    6.0503   -4.5881    1.7761 C   0  0  0  0  0
    7.0486   -4.1589    2.8357 C   0  0  0  0  0
    6.4947   -4.1064    4.0812 F   0  0  0  0  0
    8.0788   -5.0510    2.9358 F   0  0  0  0  0
    7.6501   -2.9522    2.6548 F   0  0  0  0  0
    0.8963    0.9691    1.0601 H   0  0  0  0  0
    0.9899   -0.7762    1.3555 H   0  0  0  0  0
    0.4869   -0.1888   -0.2346 H   0  0  0  0  0
    3.2865   -1.4153    1.5975 H   0  0  0  0  0
    4.5777    1.6039   -2.1320 H   0  0  0  0  0
    2.2218    1.5068   -1.3941 H   0  0  0  0  0
    8.9186    0.3192   -2.0806 H   0  0  0  0  0
    9.2478   -0.7387   -0.7093 H   0  0  0  0  0
   11.3895   -2.4858   -2.4881 H   0  0  0  0  0
   11.2029   -0.7744   -2.1246 H   0  0  0  0  0
   11.9212   -0.5158   -4.3395 H   0  0  0  0  0
   11.3770   -2.1412   -4.7814 H   0  0  0  0  0
    9.6519    0.3537   -4.4438 H   0  0  0  0  0
    9.7180   -0.7402   -5.8392 H   0  0  0  0  0
    7.7596   -1.1514   -4.1129 H   0  0  0  0  0
    8.7301   -2.5502   -4.5877 H   0  0  0  0  0
    9.3691   -3.9314   -2.6780 H   0  0  0  0  0
    9.3620   -3.2642   -1.0424 H   0  0  0  0  0
    5.6866   -2.1963   -1.8062 H   0  0  0  0  0
    7.5139   -2.6834    0.5797 H   0  0  0  0  0
    6.5857   -0.8439    1.3253 H   0  0  0  0  0
    4.4417   -3.8397   -1.1537 H   0  0  0  0  0
    3.3197   -5.9389   -0.6601 H   0  0  0  0  0
    3.9017   -7.2343    1.3718 H   0  0  0  0  0
    5.6007   -6.3721    2.9331 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  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 36  1  0  0  0
  7 37  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 38  1  0  0  0
 10 39  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 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
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 17 18  2  0  0  0
 19 20  1  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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 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
BDBM50295231

>  <PubChem CID>
91934302

>  <Formula>
C25H25F3N2O

>  <Molecular Weight>
426.483000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N=C3CC4(CCCC4)CC(=O)C3C(N2)C5=CC=CC=C5C(F)(F)F

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N=C3CC4(CCCC4)CC(=O)C3C(N2)C5=CC=CC=C5C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H25F3N2O/c1-15-8-9-18-19(12-15)30-23(16-6-2-3-7-17(16)25(26,27)28)22-20(29-18)13-24(14-21(22)31)10-4-5-11-24/h2-3,6-9,12,22-23,30H,4-5,10-11,13-14H2,1H3

>  <InChI Key>
IQWRORKDYCAGBT-UHFFFAOYSA-N

