
 GMC 2-83

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.0646    1.5100   -0.4218 C   0  0  0  0  0
    2.4999    1.5505   -0.1489 N   0  0  0  0  0
    3.1022    0.2006   -0.1832 C   0  0  0  0  0
    3.2667   -0.4280   -1.5845 C   0  0  0  0  0
    3.9571    0.4879   -2.5301 N   0  0  0  0  0
    3.3374    1.8332   -2.5420 C   0  0  0  0  0
    3.2145    2.4082   -1.1140 C   0  0  0  0  0
    4.4265   -0.0725   -3.7332 C   0  0  0  0  0
    4.2199   -1.3442   -3.9585 N   0  0  0  0  0
    4.6160   -1.9901   -5.1403 C   0  0  0  0  0
    5.1254   -3.2880   -5.0396 C   0  0  0  0  0
    5.4858   -4.0103   -6.1817 C   0  0  0  0  0
    5.3187   -3.4478   -7.4466 C   0  0  0  0  0
    4.7944   -2.1628   -7.5693 C   0  0  0  0  0
    4.4588   -1.4407   -6.4206 C   0  0  0  0  0
    3.9890   -0.1565   -6.5943 O   0  0  0  0  0
    4.8472    0.7735   -6.0614 C   0  0  0  0  0
    5.1576    0.8081   -4.7025 C   0  0  0  0  0
    6.1414    1.6933   -4.2421 C   0  0  0  0  0
    6.7651    2.5783   -5.1295 C   0  0  0  0  0
    6.3916    2.5839   -6.4757 C   0  0  0  0  0
    5.4342    1.6806   -6.9417 C   0  0  0  0  0
    7.7259    3.3859   -4.5731 O   0  0  0  0  0
    8.4933    4.5570   -5.4214 S   0  0  0  0  0
    9.3242    3.9175   -6.4294 O   0  0  0  0  0
    7.4979    5.5414   -5.8219 O   0  0  0  0  0
    9.5283    5.2162   -4.0572 C   0  0  0  0  0
   10.8100    4.7497   -4.0994 F   0  0  0  0  0
    9.6161    6.5782   -4.0835 F   0  0  0  0  0
    9.0432    4.8895   -2.8231 F   0  0  0  0  0
    0.6396    2.5186   -0.3653 H   0  0  0  0  0
    0.5495    0.9134    0.3391 H   0  0  0  0  0
    0.8186    1.0931   -1.4035 H   0  0  0  0  0
    2.5292   -0.4811    0.4579 H   0  0  0  0  0
    4.0958    0.2717    0.2789 H   0  0  0  0  0
    3.8457   -1.3516   -1.4638 H   0  0  0  0  0
    2.2854   -0.6999   -1.9931 H   0  0  0  0  0
    3.9265    2.5453   -3.1257 H   0  0  0  0  0
    2.3523    1.7726   -3.0196 H   0  0  0  0  0
    4.2262    2.5801   -0.7221 H   0  0  0  0  0
    2.7432    3.3978   -1.1558 H   0  0  0  0  0
    5.2387   -3.7384   -4.0570 H   0  0  0  0  0
    5.8894   -5.0146   -6.0808 H   0  0  0  0  0
    5.5973   -4.0097   -8.3342 H   0  0  0  0  0
    4.6653   -1.7160   -8.5504 H   0  0  0  0  0
    6.4146    1.6889   -3.1893 H   0  0  0  0  0
    6.8370    3.2604   -7.2002 H   0  0  0  0  0
    5.1691    1.6644   -7.9958 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 18  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
GMC 2-83

>  <PubChem CID>
10026300

>  <Formula>
C19H18F3N3O4S

>  <Molecular Weight>
441.425000

>  <IUPAC Name>
[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)OS(=O)(=O)C(F)(F)F

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)OS(=O)(=O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C19H18F3N3O4S/c1-24-8-10-25(11-9-24)18-14-12-13(29-30(26,27)19(20,21)22)6-7-16(14)28-17-5-3-2-4-15(17)23-18/h2-7,12H,8-11H2,1H3

>  <InChI Key>
DQNCRNVCBHYBQP-UHFFFAOYSA-N

