
 CHEMBL279237

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.5971    0.8764    1.9570 C   0  0  0  0  0
    3.5689    0.8448    0.8751 N   0  0  0  0  0
    3.4770    1.8085   -0.1824 C   0  0  0  0  0
    2.8525    3.0457    0.0688 C   0  0  0  0  0
    2.7938    4.0479   -0.9050 C   0  0  0  0  0
    3.3579    3.8382   -2.1557 C   0  0  0  0  0
    3.9552    2.6142   -2.4424 C   0  0  0  0  0
    3.9906    1.5884   -1.4776 C   0  0  0  0  0
    4.5557    0.2672   -1.9156 C   0  0  0  0  0
    5.4417   -0.4088   -1.2409 N   0  0  0  0  0
    5.7374    0.0782    0.0095 C   0  0  0  0  0
    6.9077    0.6902    0.2678 C   0  0  0  0  0
    7.3503    1.3686    1.4506 C   0  0  0  0  0
    8.1758    2.4736    1.3645 C   0  0  0  0  0
    8.5573    3.1344    2.8965 S   0  0  0  0  0
    7.6523    1.9273    3.6964 C   0  0  0  0  0
    7.0715    1.0433    2.8117 C   0  0  0  0  0
    4.6419   -0.0396    1.0284 C   0  0  0  0  0
    4.7210   -0.8677    1.9359 O   0  0  0  0  0
    4.0921   -0.3134   -3.2197 C   0  0  0  0  0
    4.9724   -1.1013   -3.9711 C   0  0  0  0  0
    4.5549   -1.6618   -5.1799 C   0  0  0  0  0
    3.2558   -1.4456   -5.6386 C   0  0  0  0  0
    2.3681   -0.6783   -4.8855 C   0  0  0  0  0
    2.7806   -0.1186   -3.6744 C   0  0  0  0  0
    2.9016    1.6306    2.6893 H   0  0  0  0  0
    2.5422   -0.0908    2.4663 H   0  0  0  0  0
    1.5986    1.0983    1.5673 H   0  0  0  0  0
    2.4390    3.2793    1.0462 H   0  0  0  0  0
    2.3244    5.0013   -0.6722 H   0  0  0  0  0
    3.3301    4.6229   -2.9077 H   0  0  0  0  0
    4.3890    2.4623   -3.4289 H   0  0  0  0  0
    7.5950    0.7392   -0.5763 H   0  0  0  0  0
    8.5687    2.9459    0.4742 H   0  0  0  0  0
    7.5941    1.9131    4.7761 H   0  0  0  0  0
    6.4848    0.1992    3.1525 H   0  0  0  0  0
    5.9839   -1.2858   -3.6163 H   0  0  0  0  0
    5.2417   -2.2741   -5.7589 H   0  0  0  0  0
    2.9310   -1.8873   -6.5776 H   0  0  0  0  0
    1.3502   -0.5254   -5.2361 H   0  0  0  0  0
    2.0618    0.4500   -3.0907 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 20  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL279237

>  <PubChem CID>
15167794

>  <Formula>
C21H16N2OS

>  <Molecular Weight>
344.432000

>  <IUPAC Name>
(3Z)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(=CC3=CSC=C3)C1=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N/C(=C\C3=CSC=C3)/C1=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H16N2OS/c1-23-19-10-6-5-9-17(19)20(16-7-3-2-4-8-16)22-18(21(23)24)13-15-11-12-25-14-15/h2-14H,1H3/b18-13-

>  <InChI Key>
BLZAGSMIZITJHD-AQTBWJFISA-N

