
 ethyl 6-(5-{[(8-bromo-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]methyl}-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxohexanoate

 57 60  0  0  0  0  0  0  0  0999 V2000
    9.1100    6.2634    9.7665 C   0  0  0  0  0
    8.1440    6.7523    8.7029 C   0  0  0  0  0
    8.2925    5.9982    7.4903 O   0  0  0  0  0
    9.3028    6.4055    6.6711 C   0  0  0  0  0
   10.0963    7.3009    6.9252 O   0  0  0  0  0
    9.2881    5.5912    5.3972 C   0  0  0  0  0
   10.4502    5.9848    4.4865 C   0  0  0  0  0
   10.3783    5.2989    3.1201 C   0  0  0  0  0
   11.5924    5.6407    2.2516 C   0  0  0  0  0
   11.6476    7.1102    1.8580 C   0  0  0  0  0
   10.6230    7.7777    1.7259 O   0  0  0  0  0
   12.9829    7.7197    1.6018 C   0  0  0  0  0
   13.2617    9.0002    1.2775 C   0  0  0  0  0
   14.6348    9.1095    1.1354 N   0  0  0  0  0
   15.2290    7.8676    1.3457 C   0  0  0  0  0
   16.4071    7.5755    1.2733 O   0  0  0  0  0
   14.1675    7.0153    1.6515 N   0  0  0  0  0
   12.3748   10.1871    1.0639 C   0  0  0  0  0
   12.5813   10.8897   -0.6036 S   0  0  0  0  0
   11.8979    9.5275   -1.5162 C   0  0  0  0  0
   12.7788    8.5973   -1.9436 N   0  0  0  0  0
   12.1396    7.5654   -2.5225 C   0  0  0  0  0
   10.7691    7.4569   -2.6782 C   0  0  0  0  0
   10.4909    6.2052   -3.2835 C   0  0  0  0  0
   11.7235    5.5693   -3.4915 C   0  0  0  0  0
   12.7081    6.4353   -3.0457 N   0  0  0  0  0
   14.1292    6.1776   -3.1056 C   0  0  0  0  0
   11.8116    4.2869   -4.0557 C   0  0  0  0  0
   10.6211    3.6441   -4.4111 C   0  0  0  0  0
    9.3902    4.2650   -4.2171 C   0  0  0  0  0
    9.3044    5.5428   -3.6592 C   0  0  0  0  0
    7.8027    3.3598   -4.7079 Br  0  0  0  0  0
    9.9560    8.4531   -2.2501 N   0  0  0  0  0
   10.5473    9.4900   -1.6597 N   0  0  0  0  0
    8.9699    6.8181   10.6988 H   0  0  0  0  0
   10.1495    6.3830    9.4454 H   0  0  0  0  0
    8.9585    5.1972    9.9630 H   0  0  0  0  0
    8.2673    7.8247    8.5117 H   0  0  0  0  0
    7.1149    6.6052    9.0468 H   0  0  0  0  0
    8.3344    5.7704    4.8888 H   0  0  0  0  0
    9.3637    4.5297    5.6570 H   0  0  0  0  0
   11.3971    5.7304    4.9795 H   0  0  0  0  0
   10.4518    7.0728    4.3515 H   0  0  0  0  0
    9.4519    5.5855    2.6084 H   0  0  0  0  0
   10.3438    4.2117    3.2610 H   0  0  0  0  0
   11.5568    5.0571    1.3247 H   0  0  0  0  0
   12.4970    5.3576    2.7982 H   0  0  0  0  0
   15.1439    9.9347    0.8516 H   0  0  0  0  0
   14.3022    6.0375    1.8514 H   0  0  0  0  0
   12.6495   10.9660    1.7841 H   0  0  0  0  0
   11.3173    9.9739    1.2294 H   0  0  0  0  0
   14.6878    7.0700   -2.8139 H   0  0  0  0  0
   14.3902    5.9082   -4.1325 H   0  0  0  0  0
   14.3570    5.3561   -2.4218 H   0  0  0  0  0
   12.7678    3.7961   -4.2117 H   0  0  0  0  0
   10.6691    2.6469   -4.8435 H   0  0  0  0  0
    8.3432    6.0253   -3.5034 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 20 34  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 33  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 31  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 57  1  0  0  0
 33 34  2  0  0  0
M  END

>  <Chemical Name>
ethyl 6-(5-{[(8-bromo-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]methyl}-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxohexanoate

>  <PubChem CID>
6411582

>  <Formula>
C22H23BrN6O4S

>  <Molecular Weight>
547.428000

>  <IUPAC Name>
ethyl 6-[5-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)CCCCC(=O)C1=C(NC(=O)N1)CSC2=NC3=C(C4=C(N3C)C=CC(=C4)Br)N=N2

>  <Isomeric SMILES>
CCOC(=O)CCCCC(=O)C1=C(NC(=O)N1)CSC2=NC3=C(C4=C(N3C)C=CC(=C4)Br)N=N2

>  <InChI Std. ID>
InChI=1S/C22H23BrN6O4S/c1-3-33-17(31)7-5-4-6-16(30)19-14(24-21(32)25-19)11-34-22-26-20-18(27-28-22)13-10-12(23)8-9-15(13)29(20)2/h8-10H,3-7,11H2,1-2H3,(H2,24,25,32)

>  <InChI Key>
AAKZCIHQRMMMAC-UHFFFAOYSA-N

