
 CHEMBL3115392

 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.1215    5.2452   -3.8321 C   0  0  0  0  0
   -1.1719    4.9510   -2.3197 C   0  0  0  0  0
   -2.2518    5.8591   -1.6863 C   0  0  0  0  0
   -1.6469    3.4947   -2.1108 C   0  0  0  0  0
    0.2333    5.1890   -1.7382 C   0  0  0  0  0
    0.5881    6.4035   -1.1294 C   0  0  0  0  0
    1.8805    6.6265   -0.6391 C   0  0  0  0  0
    2.8773    5.6569   -0.7716 C   0  0  0  0  0
    2.5385    4.4419   -1.3718 C   0  0  0  0  0
    1.2409    4.2139   -1.8476 C   0  0  0  0  0
    4.2855    5.9121   -0.2850 C   0  0  0  0  0
    5.3076    6.1326   -1.4114 C   0  0  0  0  0
    5.4855    5.2694   -2.2743 O   0  0  0  0  0
    6.1215    7.2737   -1.3286 N   0  0  0  0  0
    7.2540    7.3356   -2.2507 C   0  0  0  0  0
    8.4722    8.1673   -1.9282 C   0  0  0  0  0
    8.7300    8.7915   -0.7123 C   0  0  0  0  0
    7.8037    8.8493    0.3351 N   0  0  0  0  0
    6.4670    9.2323    0.0903 C   0  0  0  0  0
    5.9512   10.3801    0.7107 C   0  0  0  0  0
    4.6650   10.8320    0.4144 C   0  0  0  0  0
    3.8862   10.1475   -0.5140 C   0  0  0  0  0
    4.3778    8.9883   -1.1161 C   0  0  0  0  0
    5.6523    8.5069   -0.7950 C   0  0  0  0  0
    9.8761    9.4703   -0.4660 N   0  0  0  0  0
   10.8066    9.5884   -1.4533 C   0  0  0  0  0
   10.6219    9.0006   -2.6981 C   0  0  0  0  0
    9.4553    8.2798   -2.9272 C   0  0  0  0  0
   12.0642   10.4075   -1.2037 C   0  0  0  0  0
   13.2055    9.6757   -1.3630 F   0  0  0  0  0
   12.1813   11.4552   -2.0727 F   0  0  0  0  0
   12.1430   10.9529    0.0432 F   0  0  0  0  0
   -0.4089    4.5903   -4.3471 H   0  0  0  0  0
   -0.8138    6.2797   -4.0264 H   0  0  0  0  0
   -2.1027    5.0974   -4.2977 H   0  0  0  0  0
   -2.0919    6.9167   -1.9233 H   0  0  0  0  0
   -2.2707    5.7532   -0.5953 H   0  0  0  0  0
   -3.2512    5.6066   -2.0605 H   0  0  0  0  0
   -1.0450    2.7741   -2.6745 H   0  0  0  0  0
   -2.6812    3.3642   -2.4514 H   0  0  0  0  0
   -1.6070    3.2130   -1.0522 H   0  0  0  0  0
   -0.1287    7.2135   -1.0277 H   0  0  0  0  0
    2.0939    7.5771   -0.1569 H   0  0  0  0  0
    3.2893    3.6620   -1.4895 H   0  0  0  0  0
    1.0453    3.2574   -2.3252 H   0  0  0  0  0
    4.6273    5.0328    0.2776 H   0  0  0  0  0
    4.2928    6.7216    0.4512 H   0  0  0  0  0
    6.8435    7.6684   -3.2144 H   0  0  0  0  0
    7.6197    6.3103   -2.3992 H   0  0  0  0  0
    8.2495    9.4136    1.0538 H   0  0  0  0  0
    6.5595   10.9461    1.4123 H   0  0  0  0  0
    4.2820   11.7301    0.8930 H   0  0  0  0  0
    2.8948   10.5144   -0.7686 H   0  0  0  0  0
    3.7647    8.4773   -1.8546 H   0  0  0  0  0
   11.3698    9.1006   -3.4801 H   0  0  0  0  0
    9.3075    7.8047   -3.8960 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 24  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 28  1  0  0  0
 16 17  2  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
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 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115392

>  <PubChem CID>
76317822

>  <Formula>
C25H24F3N3O

>  <Molecular Weight>
439.482000

>  <IUPAC Name>
2-(4-tert-butylphenyl)-1-[2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]ethanone

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)CC(=O)N2CC3=C(NC4=CC=CC=C42)N=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)CC(=O)N2CC3=C(NC4=CC=CC=C42)N=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H24F3N3O/c1-24(2,3)18-11-8-16(9-12-18)14-22(32)31-15-17-10-13-21(25(26,27)28)30-23(17)29-19-6-4-5-7-20(19)31/h4-13H,14-15H2,1-3H3,(H,29,30)

>  <InChI Key>
GECLYQBQJLSAFB-UHFFFAOYSA-N

