
 CHEMBL336749

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.5148    0.2179   -1.1845 C   0  0  0  0  0
    2.8333    0.4112   -0.5995 N   0  0  0  0  0
    3.4765    1.6842   -0.7288 C   0  0  0  0  0
    3.1722    2.5017   -1.8321 C   0  0  0  0  0
    3.8263    3.7209   -2.0411 C   0  0  0  0  0
    4.7995    4.1524   -1.1486 C   0  0  0  0  0
    5.0956    3.3809   -0.0299 C   0  0  0  0  0
    4.4183    2.1691    0.2023 C   0  0  0  0  0
    4.7015    1.4667    1.4911 C   0  0  0  0  0
    4.9795    0.2076    1.5798 N   0  0  0  0  0
    4.9588   -0.5551    0.3388 C   0  0  0  0  0
    3.4658   -0.7248   -0.0666 C   0  0  0  0  0
    2.8783   -1.8035    0.0729 O   0  0  0  0  0
    5.5604   -1.8267    0.6506 N   0  0  0  0  0
    6.0720   -2.5972   -0.3685 C   0  0  0  0  0
    6.0674   -2.2339   -1.5375 O   0  0  0  0  0
    6.6393   -3.7461    0.1383 N   0  0  0  0  0
    7.2948   -4.7669   -0.5742 C   0  0  0  0  0
    7.2529   -4.8908   -1.9660 C   0  0  0  0  0
    7.9427   -5.9267   -2.6044 C   0  0  0  0  0
    8.6714   -6.8359   -1.8494 C   0  0  0  0  0
    8.7169   -6.7359   -0.4656 C   0  0  0  0  0
    8.0231   -5.7048    0.1726 C   0  0  0  0  0
    9.3378   -7.8226   -2.4623 F   0  0  0  0  0
    4.6690    2.2567    2.7672 C   0  0  0  0  0
    3.8232    3.3625    2.9245 C   0  0  0  0  0
    3.8210    4.0778    4.1243 C   0  0  0  0  0
    4.6484    3.6838    5.1752 C   0  0  0  0  0
    5.4748    2.5702    5.0333 C   0  0  0  0  0
    5.4835    1.8555    3.8341 C   0  0  0  0  0
    0.9037    1.1173   -1.0545 H   0  0  0  0  0
    0.9859   -0.6110   -0.7035 H   0  0  0  0  0
    1.6263   -0.0188   -2.2476 H   0  0  0  0  0
    2.4550    2.1865   -2.5862 H   0  0  0  0  0
    3.5880    4.3203   -2.9168 H   0  0  0  0  0
    5.3230    5.0902   -1.3207 H   0  0  0  0  0
    5.8539    3.7346    0.6670 H   0  0  0  0  0
    5.5358   -0.0898   -0.4688 H   0  0  0  0  0
    5.0734   -2.3232    1.3794 H   0  0  0  0  0
    6.7349   -3.7522    1.1429 H   0  0  0  0  0
    6.6841   -4.1992   -2.5805 H   0  0  0  0  0
    7.9127   -6.0236   -3.6849 H   0  0  0  0  0
    9.2927   -7.4559    0.1071 H   0  0  0  0  0
    8.0723   -5.6357    1.2563 H   0  0  0  0  0
    3.1496    3.6744    2.1311 H   0  0  0  0  0
    3.1670    4.9384    4.2426 H   0  0  0  0  0
    4.6418    4.2390    6.1101 H   0  0  0  0  0
    6.1104    2.2543    5.8569 H   0  0  0  0  0
    6.1290    0.9854    3.7349 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 29  1  0  0  0
 28 47  1  0  0  0
 29 30  2  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL336749

>  <PubChem CID>
10341040

>  <Formula>
C23H19FN4O2

>  <Molecular Weight>
402.429000

>  <IUPAC Name>
1-(4-fluorophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=C(C=C3)F)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=C(C=C3)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H19FN4O2/c1-28-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)26-21(22(28)29)27-23(30)25-17-13-11-16(24)12-14-17/h2-14,21H,1H3,(H2,25,27,30)

>  <InChI Key>
AMWVZOVNBJVEHM-UHFFFAOYSA-N

