
 CHEMBL306958

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.7415   -1.0041    1.3038 C   0  0  0  0  0
    2.9030   -0.0435    0.5774 N   0  0  0  0  0
    1.5551   -0.4709    0.2651 C   0  0  0  0  0
    0.8103    0.0928   -0.7811 C   0  0  0  0  0
   -0.4789   -0.3595   -1.0919 C   0  0  0  0  0
   -1.0556   -1.3909   -0.3617 C   0  0  0  0  0
   -0.3433   -1.9680    0.6821 C   0  0  0  0  0
    0.9449   -1.5126    0.9901 C   0  0  0  0  0
    3.3941    1.2211    0.2007 C   0  0  0  0  0
    2.7684    2.0831   -0.4144 O   0  0  0  0  0
    4.7012    1.4578    0.5593 N   0  0  0  0  0
    5.3387    2.7055    0.2137 C   0  0  0  0  0
    5.2161    3.7084    1.3873 C   0  0  0  0  0
    4.7018    3.4238    2.4732 O   0  0  0  0  0
    5.6743    4.9870    1.1756 N   0  0  0  0  0
    6.3199    5.4678    0.0251 C   0  0  0  0  0
    6.1679    6.8345   -0.2462 C   0  0  0  0  0
    6.6901    7.3912   -1.4154 C   0  0  0  0  0
    7.3720    6.5886   -2.3241 C   0  0  0  0  0
    7.5745    5.2374   -2.0416 C   0  0  0  0  0
    7.0909    4.6784   -0.8462 C   0  0  0  0  0
    7.5207    3.2891   -0.4841 C   0  0  0  0  0
    6.7452    2.3883    0.0212 N   0  0  0  0  0
    8.9436    2.8771   -0.7134 C   0  0  0  0  0
    9.2049    1.5444   -1.0675 C   0  0  0  0  0
   10.5149    1.1177   -1.3009 C   0  0  0  0  0
   11.5742    2.0161   -1.1802 C   0  0  0  0  0
   11.3252    3.3363   -0.8074 C   0  0  0  0  0
   10.0176    3.7575   -0.5639 C   0  0  0  0  0
    9.8298    5.0245   -0.1665 F   0  0  0  0  0
    4.8065   -0.8458    1.1201 H   0  0  0  0  0
    3.5336   -2.0267    0.9722 H   0  0  0  0  0
    3.5478   -0.9004    2.3750 H   0  0  0  0  0
    1.2192    0.8735   -1.4148 H   0  0  0  0  0
   -1.0228    0.0971   -1.9146 H   0  0  0  0  0
   -2.0547   -1.7421   -0.6052 H   0  0  0  0  0
   -0.7875   -2.7714    1.2644 H   0  0  0  0  0
    1.4432   -1.9813    1.8331 H   0  0  0  0  0
    4.9582    1.1494    1.4822 H   0  0  0  0  0
    4.8780    3.1175   -0.6910 H   0  0  0  0  0
    5.3658    5.6421    1.8828 H   0  0  0  0  0
    5.6069    7.4763    0.4299 H   0  0  0  0  0
    6.5496    8.4494   -1.6227 H   0  0  0  0  0
    7.7672    7.0184   -3.2413 H   0  0  0  0  0
    8.1389    4.6353   -2.7508 H   0  0  0  0  0
    8.3869    0.8328   -1.1626 H   0  0  0  0  0
   10.7055    0.0826   -1.5742 H   0  0  0  0  0
   12.5924    1.6846   -1.3644 H   0  0  0  0  0
   12.1437    4.0426   -0.6952 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  9  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  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 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL306958

>  <PubChem CID>
44311593

>  <Formula>
C23H19FN4O2

>  <Molecular Weight>
402.429000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C1=CC=CC=C1)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4F

>  <Isomeric SMILES>
CN(C1=CC=CC=C1)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4F

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

>  <InChI Key>
BCAYFVWDGNYAJC-UHFFFAOYSA-N

