
 CHEMBL336690

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.8068   -1.7202    0.3599 C   0  0  0  0  0
    2.7575   -0.7897    1.1106 C   0  0  0  0  0
    2.5645   -0.9356    2.6210 C   0  0  0  0  0
    4.2104   -1.0715    0.7064 C   0  0  0  0  0
    5.1171   -0.1750    1.3673 O   0  0  0  0  0
    5.3334    1.0066    0.7398 C   0  0  0  0  0
    4.7861    1.3698   -0.2941 O   0  0  0  0  0
    6.2618    1.7240    1.4317 N   0  0  0  0  0
    6.9045    2.8900    0.8641 C   0  0  0  0  0
    8.4511    2.7741    0.7856 C   0  0  0  0  0
    8.8357    1.5564   -0.1111 C   0  0  0  0  0
    8.7980    0.2722    0.6200 N   0  0  0  0  0
    9.7297    0.0816    1.5045 C   0  0  0  0  0
   10.8145    1.0682    1.7507 C   0  0  0  0  0
   12.1502    0.6638    1.6147 C   0  0  0  0  0
   13.1699    1.5789    1.8526 C   0  0  0  0  0
   12.8515    2.8840    2.2208 C   0  0  0  0  0
   11.5133    3.2848    2.3359 C   0  0  0  0  0
   10.4607    2.3904    2.0893 C   0  0  0  0  0
    9.0954    2.7560    2.1508 N   0  0  0  0  0
    8.7801    3.8739    3.0405 C   0  0  0  0  0
    9.7002   -1.1707    2.3189 C   0  0  0  0  0
    9.0961   -2.3160    1.7824 C   0  0  0  0  0
    9.0365   -3.4982    2.5271 C   0  0  0  0  0
    9.5699   -3.5436    3.8152 C   0  0  0  0  0
   10.1571   -2.4047    4.3620 C   0  0  0  0  0
   10.2149   -1.2269    3.6186 C   0  0  0  0  0
   10.7571   -0.1515    4.2078 F   0  0  0  0  0
    1.9153   -1.5966   -0.7228 H   0  0  0  0  0
    0.7650   -1.5017    0.6175 H   0  0  0  0  0
    2.0023   -2.7702    0.6031 H   0  0  0  0  0
    2.5088    0.2457    0.8474 H   0  0  0  0  0
    2.8359   -1.9413    2.9599 H   0  0  0  0  0
    1.5204   -0.7557    2.8982 H   0  0  0  0  0
    3.1807   -0.2152    3.1686 H   0  0  0  0  0
    4.3413   -1.0202   -0.3819 H   0  0  0  0  0
    4.4982   -2.0865    1.0039 H   0  0  0  0  0
    6.7696    1.2063    2.1403 H   0  0  0  0  0
    6.6018    3.7452    1.4752 H   0  0  0  0  0
    6.5104    3.0770   -0.1415 H   0  0  0  0  0
    8.8016    3.6792    0.2697 H   0  0  0  0  0
    8.1423    1.4851   -0.9579 H   0  0  0  0  0
    9.8214    1.7078   -0.5710 H   0  0  0  0  0
   12.3938   -0.3533    1.3216 H   0  0  0  0  0
   14.2092    1.2770    1.7529 H   0  0  0  0  0
   13.6467    3.6007    2.4120 H   0  0  0  0  0
   11.3177    4.3193    2.6009 H   0  0  0  0  0
    9.3286    3.7985    3.9874 H   0  0  0  0  0
    7.7211    3.8584    3.3144 H   0  0  0  0  0
    9.0019    4.8384    2.5711 H   0  0  0  0  0
    8.6666   -2.2890    0.7829 H   0  0  0  0  0
    8.5655   -4.3815    2.1023 H   0  0  0  0  0
    9.5177   -4.4609    4.3964 H   0  0  0  0  0
   10.5621   -2.4186    5.3694 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  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
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 12 13  2  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
 17 46  1  0  0  0
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 18 47  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL336690

>  <PubChem CID>
19766222

>  <Formula>
C22H26FN3O2

>  <Molecular Weight>
383.467000

>  <IUPAC Name>
2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)COC(=O)NCC1CN=C(C2=CC=CC=C2N1C)C3=CC=CC=C3F

>  <Isomeric SMILES>
CC(C)COC(=O)NCC1CN=C(C2=CC=CC=C2N1C)C3=CC=CC=C3F

>  <InChI Std. ID>
InChI=1S/C22H26FN3O2/c1-15(2)14-28-22(27)25-13-16-12-24-21(17-8-4-6-10-19(17)23)18-9-5-7-11-20(18)26(16)3/h4-11,15-16H,12-14H2,1-3H3,(H,25,27)

>  <InChI Key>
ACRQLKKCZLFLPH-UHFFFAOYSA-N

