
 CHEMBL342415

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.8984    2.0764   -0.9544 C   0  0  0  0  0
    3.1375    2.0363   -0.1636 N   0  0  0  0  0
    3.3372    0.7247    0.5474 C   0  0  0  0  0
    4.7968    0.2352    0.6079 C   0  0  0  0  0
    5.5499    0.9987    1.6037 N   0  0  0  0  0
    5.7887    2.2416    1.3380 C   0  0  0  0  0
    5.4812    2.8924    0.0291 C   0  0  0  0  0
    6.5596    3.6129   -0.5402 C   0  0  0  0  0
    6.4076    4.3193   -1.7250 C   0  0  0  0  0
    5.1781    4.3058   -2.3547 C   0  0  0  0  0
    4.1215    3.5596   -1.8141 C   0  0  0  0  0
    4.2306    2.7924   -0.6266 C   0  0  0  0  0
    6.4716    3.0429    2.4052 C   0  0  0  0  0
    7.3934    2.4030    3.2466 C   0  0  0  0  0
    8.0641    3.1245    4.2382 C   0  0  0  0  0
    7.8143    4.4869    4.4021 C   0  0  0  0  0
    6.8832    5.1249    3.5835 C   0  0  0  0  0
    6.2112    4.4021    2.5982 C   0  0  0  0  0
    5.3020    5.0502    1.8560 F   0  0  0  0  0
    2.7367    0.7732    1.9815 C   0  0  0  0  0
    1.3078    1.0491    2.0490 N   0  0  0  0  0
    0.3546    0.0815    1.7861 C   0  0  0  0  0
    0.6561   -1.0612    1.4600 O   0  0  0  0  0
   -1.0663    0.6140    1.9347 C   0  0  0  0  0
   -2.1494   -0.4071    1.7823 C   0  0  0  0  0
   -3.1437   -0.4053    0.8206 C   0  0  0  0  0
   -3.9601   -1.4818    1.0403 N   0  0  0  0  0
   -3.5353   -2.1854    2.1418 C   0  0  0  0  0
   -4.0660   -3.3379    2.7346 C   0  0  0  0  0
   -3.4131   -3.8472    3.8604 C   0  0  0  0  0
   -2.2767   -3.2257    4.3713 C   0  0  0  0  0
   -1.7617   -2.0722    3.7678 C   0  0  0  0  0
   -2.3990   -1.5379    2.6287 C   0  0  0  0  0
    1.5084    3.0980   -1.0225 H   0  0  0  0  0
    1.1022    1.4817   -0.4999 H   0  0  0  0  0
    2.0574    1.6653   -1.9582 H   0  0  0  0  0
    2.7948   -0.0402   -0.0255 H   0  0  0  0  0
    4.8026   -0.8124    0.9331 H   0  0  0  0  0
    5.2855    0.2421   -0.3742 H   0  0  0  0  0
    7.5324    3.6287   -0.0533 H   0  0  0  0  0
    7.2381    4.8800   -2.1438 H   0  0  0  0  0
    5.0298    4.8632   -3.2761 H   0  0  0  0  0
    3.1967    3.5894   -2.3828 H   0  0  0  0  0
    7.5949    1.3403    3.1272 H   0  0  0  0  0
    8.7803    2.6199    4.8829 H   0  0  0  0  0
    8.3379    5.0478    5.1726 H   0  0  0  0  0
    6.6701    6.1821    3.7089 H   0  0  0  0  0
    3.2117    1.5595    2.5776 H   0  0  0  0  0
    2.9111   -0.1855    2.4846 H   0  0  0  0  0
    1.0361    2.0214    2.1058 H   0  0  0  0  0
   -1.2007    1.4074    1.1886 H   0  0  0  0  0
   -1.1577    1.0764    2.9255 H   0  0  0  0  0
   -3.3400    0.2714   -0.0002 H   0  0  0  0  0
   -4.7655   -1.7274    0.4820 H   0  0  0  0  0
   -4.9485   -3.8268    2.3359 H   0  0  0  0  0
   -3.7948   -4.7455    4.3397 H   0  0  0  0  0
   -1.7768   -3.6424    5.2419 H   0  0  0  0  0
   -0.8658   -1.6061    4.1667 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 33  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 32 33  2  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL342415

>  <PubChem CID>
20152922

>  <Formula>
C27H25FN4O

>  <Molecular Weight>
440.522000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)CC4=CNC5=CC=CC=C54

>  <Isomeric SMILES>
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)CC4=CNC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C27H25FN4O/c1-32-19(16-30-26(33)14-18-15-29-24-12-6-3-8-20(18)24)17-31-27(21-9-2-5-11-23(21)28)22-10-4-7-13-25(22)32/h2-13,15,19,29H,14,16-17H2,1H3,(H,30,33)

>  <InChI Key>
BAYFEFXAUQUWCZ-UHFFFAOYSA-N

