
 CHEMBL1257467

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.5991    0.5695   -2.2975 C   0  0  0  0  0
    2.1670    0.5125   -0.8980 C   0  0  0  0  0
    1.5258   -0.0830   -0.0274 O   0  0  0  0  0
    3.3642    1.1751   -0.6234 N   0  0  0  0  0
    3.8326    1.1465    0.7767 C   0  0  0  0  0
    4.7167    2.2207    1.1336 O   0  0  0  0  0
    4.1118    3.4400    0.9738 C   0  0  0  0  0
    4.0184    3.9775   -0.2966 C   0  0  0  0  0
    4.4113    3.2338   -1.4922 C   0  0  0  0  0
    5.0632    3.8872   -2.5556 C   0  0  0  0  0
    5.4562    3.1898   -3.6981 C   0  0  0  0  0
    5.2097    1.8251   -3.7969 C   0  0  0  0  0
    4.5508    1.1587   -2.7630 C   0  0  0  0  0
    4.1341    1.8524   -1.6173 C   0  0  0  0  0
    3.5816    5.2445   -0.4266 N   0  0  0  0  0
    3.2599    5.9439    0.7047 N   0  0  0  0  0
    3.3950    5.3628    1.9207 C   0  0  0  0  0
    3.8208    4.1037    2.1064 N   0  0  0  0  0
    2.9968    6.3010    3.3735 S   0  0  0  0  0
    3.4656    7.9519    2.8002 C   0  0  0  0  0
    4.5908   -0.1540    1.0658 C   0  0  0  0  0
    5.9749   -0.2644    0.8565 C   0  0  0  0  0
    6.6508   -1.4492    1.1688 C   0  0  0  0  0
    5.9628   -2.5537    1.6740 C   0  0  0  0  0
    4.5813   -2.4751    1.8302 C   0  0  0  0  0
    3.9068   -1.2825    1.5438 C   0  0  0  0  0
    6.7484   -3.6294    1.9842 O   0  0  0  0  0
    6.1212   -4.7299    2.6417 C   0  0  0  0  0
    7.1949   -5.5176    3.3317 C   0  0  0  0  0
    7.4387   -6.8212    3.1475 C   0  0  0  0  0
    2.0413   -0.2200   -2.9097 H   0  0  0  0  0
    1.7405    1.5488   -2.7587 H   0  0  0  0  0
    0.5194    0.3938   -2.2454 H   0  0  0  0  0
    2.9673    1.1925    1.4541 H   0  0  0  0  0
    5.2731    4.9550   -2.4948 H   0  0  0  0  0
    5.9605    3.7141   -4.5071 H   0  0  0  0  0
    5.5265    1.2781   -4.6820 H   0  0  0  0  0
    4.3810    0.0885   -2.8558 H   0  0  0  0  0
    3.3487    8.6620    3.6236 H   0  0  0  0  0
    2.8242    8.2767    1.9765 H   0  0  0  0  0
    4.5110    7.9673    2.4786 H   0  0  0  0  0
    6.5465    0.5787    0.4750 H   0  0  0  0  0
    7.7285   -1.5046    1.0316 H   0  0  0  0  0
    3.9909   -3.3138    2.1822 H   0  0  0  0  0
    2.8300   -1.2455    1.7042 H   0  0  0  0  0
    5.5887   -5.3373    1.9003 H   0  0  0  0  0
    5.4235   -4.3960    3.4182 H   0  0  0  0  0
    7.7980   -4.9638    4.0480 H   0  0  0  0  0
    6.8651   -7.4181    2.4460 H   0  0  0  0  0
    8.2299   -7.3179    3.7017 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  4  1  0  0  0
  2  3  2  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7 18  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
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 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1257467

>  <PubChem CID>
6405862

>  <Formula>
C22H20N4O3S

>  <Molecular Weight>
420.487000

>  <IUPAC Name>
1-[(6S)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)N1C(OC2=C(C3=CC=CC=C31)N=NC(=N2)SC)C4=CC=C(C=C4)OCC=C

>  <Isomeric SMILES>
CC(=O)N1[C@@H](OC2=C(C3=CC=CC=C31)N=NC(=N2)SC)C4=CC=C(C=C4)OCC=C

>  <InChI Std. ID>
InChI=1S/C22H20N4O3S/c1-4-13-28-16-11-9-15(10-12-16)21-26(14(2)27)18-8-6-5-7-17(18)19-20(29-21)23-22(30-3)25-24-19/h4-12,21H,1,13H2,2-3H3/t21-/m0/s1

>  <InChI Key>
AVHKAPNQTJIMCD-NRFANRHFSA-N

