
 CHEMBL21770

 37 40  0  0  0  0  0  0  0  0999 V2000
   -2.2103   -0.0031   -2.1900 C   0  0  0  0  0
   -2.4003   -1.2402   -1.5814 C   0  0  0  0  0
   -1.5931   -1.6229   -0.5084 C   0  0  0  0  0
   -0.5796   -0.7761   -0.0411 C   0  0  0  0  0
   -0.4486    0.5061   -0.5975 C   0  0  0  0  0
   -1.2423    0.8720   -1.6974 C   0  0  0  0  0
    0.4387    1.5390    0.0171 C   0  0  0  0  0
    1.6605    1.3302    0.3778 N   0  0  0  0  0
    2.2429   -0.0023    0.1987 C   0  0  0  0  0
    1.5755   -0.9821    1.1857 C   0  0  0  0  0
    2.1607   -1.5803    2.0918 O   0  0  0  0  0
    0.2518   -1.2919    0.9648 N   0  0  0  0  0
    3.7389    0.1072    0.3922 C   0  0  0  0  0
    4.6800   -0.2490   -0.5595 C   0  0  0  0  0
    6.2892    0.0034   -0.0391 S   0  0  0  0  0
    5.7631    0.6015    1.4711 C   0  0  0  0  0
    4.3901    0.6119    1.5708 C   0  0  0  0  0
   -0.0992    2.9180    0.2513 C   0  0  0  0  0
    0.7768    4.0092    0.1553 C   0  0  0  0  0
    0.3143    5.3084    0.3825 C   0  0  0  0  0
   -1.0230    5.5274    0.7126 C   0  0  0  0  0
   -1.8951    4.4460    0.8296 C   0  0  0  0  0
   -1.4297    3.1504    0.6099 C   0  0  0  0  0
   -2.2928    2.1379    0.7771 F   0  0  0  0  0
   -2.8319    0.2903   -3.0327 H   0  0  0  0  0
   -3.1687   -1.9157   -1.9504 H   0  0  0  0  0
   -1.7392   -2.6083   -0.0713 H   0  0  0  0  0
   -1.1316    1.8484   -2.1635 H   0  0  0  0  0
    2.0727   -0.3715   -0.8223 H   0  0  0  0  0
   -0.0549   -2.0971    1.4967 H   0  0  0  0  0
    4.5003   -0.6488   -1.5479 H   0  0  0  0  0
    6.4818    0.9173    2.2141 H   0  0  0  0  0
    3.8605    0.9560    2.4516 H   0  0  0  0  0
    1.8257    3.8503   -0.0895 H   0  0  0  0  0
    1.0024    6.1477    0.3097 H   0  0  0  0  0
   -1.3808    6.5384    0.8930 H   0  0  0  0  0
   -2.9341    4.6017    1.1039 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
  9 29  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 22 23  2  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL21770

>  <PubChem CID>
15167772

>  <Formula>
C19H13FN2OS

>  <Molecular Weight>
336.384000

>  <IUPAC Name>
5-(2-fluorophenyl)-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=NC(C(=O)N2)C3=CSC=C3)C4=CC=CC=C4F

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=NC(C(=O)N2)C3=CSC=C3)C4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C19H13FN2OS/c20-15-7-3-1-5-13(15)18-14-6-2-4-8-16(14)21-19(23)17(22-18)12-9-10-24-11-12/h1-11,17H,(H,21,23)

>  <InChI Key>
BROFGDYGYPYIGK-UHFFFAOYSA-N

