
 CHEMBL140749

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.3175    0.6402   -0.6776 C   0  0  0  0  0
    2.4945    0.0820   -0.0134 N   0  0  0  0  0
    3.3979   -0.8656   -0.7354 C   0  0  0  0  0
    3.8532   -2.0270    0.2064 C   0  0  0  0  0
    4.5415   -1.7446    1.4779 N   0  0  0  0  0
    3.8498   -0.7972    2.3891 C   0  0  0  0  0
    3.9735    0.6242    1.8480 C   0  0  0  0  0
    4.7923    1.5494    2.5295 C   0  0  0  0  0
    4.9151    2.8629    2.0832 C   0  0  0  0  0
    4.2290    3.2685    0.9466 C   0  0  0  0  0
    3.4191    2.3615    0.2598 C   0  0  0  0  0
    3.2742    1.0313    0.6948 C   0  0  0  0  0
    2.4741   -1.2149    2.9184 C   0  0  0  0  0
    2.0377   -2.5535    2.9005 C   0  0  0  0  0
    0.7808   -2.9204    3.3964 C   0  0  0  0  0
   -0.0525   -1.9644    3.9689 C   0  0  0  0  0
    0.3834   -0.6482    4.0634 C   0  0  0  0  0
    1.6326   -0.2882    3.5557 C   0  0  0  0  0
    2.0206    0.9818    3.7404 F   0  0  0  0  0
    2.7594   -1.4902   -2.0074 C   0  0  0  0  0
    1.6189   -2.3441   -1.7309 N   0  0  0  0  0
    0.8913   -2.9352   -2.7407 C   0  0  0  0  0
    1.1652   -2.7991   -3.9277 O   0  0  0  0  0
   -0.2661   -3.6982   -2.2797 C   0  0  0  0  0
   -0.3805   -4.3139   -1.0431 C   0  0  0  0  0
   -1.8766   -5.1141   -0.8274 S   0  0  0  0  0
   -2.3964   -4.6783   -2.3949 C   0  0  0  0  0
   -1.4450   -3.9454   -3.0675 C   0  0  0  0  0
    0.5775   -0.1413   -0.8696 H   0  0  0  0  0
    1.5669    1.1259   -1.6264 H   0  0  0  0  0
    0.8069    1.3659   -0.0321 H   0  0  0  0  0
    4.2925   -0.3270   -1.0817 H   0  0  0  0  0
    4.5392   -2.6635   -0.3685 H   0  0  0  0  0
    2.9976   -2.6728    0.4188 H   0  0  0  0  0
    5.4460   -1.3250    1.2650 H   0  0  0  0  0
    4.4673   -0.8353    3.2988 H   0  0  0  0  0
    5.3238    1.2509    3.4305 H   0  0  0  0  0
    5.5392    3.5675    2.6259 H   0  0  0  0  0
    4.3228    4.2902    0.5888 H   0  0  0  0  0
    2.9206    2.7110   -0.6392 H   0  0  0  0  0
    2.6831   -3.3340    2.5038 H   0  0  0  0  0
    0.4611   -3.9586    3.3475 H   0  0  0  0  0
   -1.0247   -2.2475    4.3631 H   0  0  0  0  0
   -0.2320    0.1076    4.5418 H   0  0  0  0  0
    3.5016   -2.1028   -2.5351 H   0  0  0  0  0
    2.4430   -0.7122   -2.7116 H   0  0  0  0  0
    1.1953   -2.2756   -0.8120 H   0  0  0  0  0
    0.3501   -4.3483   -0.2475 H   0  0  0  0  0
   -3.3704   -4.9840   -2.7507 H   0  0  0  0  0
   -1.5803   -3.5785   -4.0791 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  6 36  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
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 11 40  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 47  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL140749

>  <PubChem CID>
19766220

>  <Formula>
C22H22FN3OS

>  <Molecular Weight>
395.496000

>  <IUPAC Name>
N-[[5-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(CNC(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4

>  <Isomeric SMILES>
CN1C(CNC(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4

>  <InChI Std. ID>
InChI=1S/C22H22FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16,21,24H,12-13H2,1H3,(H,25,27)

>  <InChI Key>
ABRBWCSLFALRPE-UHFFFAOYSA-N

