
 MF310

 84 89  0  0  0  0  0  0  0  0999 V2000
    1.8746    0.6054    2.0594 C   0  0  0  0  0
    3.1568    0.4756    1.2800 C   0  0  0  0  0
    3.9453    1.5566    0.8156 C   0  0  0  0  0
    5.0356    1.2374   -0.0184 C   0  0  0  0  0
    5.3997   -0.0773   -0.3184 C   0  0  0  0  0
    4.6834   -1.1388    0.2156 C   0  0  0  0  0
    3.5618   -0.8520    0.9995 C   0  0  0  0  0
    5.1157   -2.5593   -0.0275 C   0  0  0  0  0
    6.3237   -3.0255    1.2328 S   0  0  0  0  0
    7.5368   -2.2607    1.0268 O   0  0  0  0  0
    5.7024   -3.0912    2.5406 O   0  0  0  0  0
    6.7527   -4.5673    0.7958 N   0  0  0  0  0
    5.8539   -5.6322    0.6809 C   0  0  0  0  0
    4.6470   -5.4750    0.7988 O   0  0  0  0  0
    6.4235   -6.9770    0.2891 C   0  0  0  0  0
    6.8341   -7.1269   -1.1825 C   0  0  0  0  0
    7.8884   -7.1650   -0.1294 C   0  0  0  0  0
    5.7435   -8.1771    0.9815 C   0  0  0  0  0
    4.5777   -8.7731    0.4422 C   0  0  0  0  0
    3.9640   -9.8590    1.0735 C   0  0  0  0  0
    4.4767  -10.3506    2.2695 C   0  0  0  0  0
    5.5965   -9.7553    2.8457 C   0  0  0  0  0
    6.2175   -8.6668    2.2223 C   0  0  0  0  0
    7.3161   -8.0185    2.7360 O   0  0  0  0  0
    7.5497   -8.1720    4.1320 C   0  0  0  0  0
    4.1205   -8.2577   -0.7479 O   0  0  0  0  0
    2.7042   -8.2397   -0.8977 C   0  0  0  0  0
    3.7479    2.9259    1.1988 N   0  0  0  0  0
    2.9898    3.3193    2.3693 C   0  0  0  0  0
    3.4047    4.7312    2.6081 C   0  0  0  0  0
    3.0744    5.5425    3.6851 C   0  0  0  0  0
    3.6887    6.7945    3.8122 C   0  0  0  0  0
    4.5284    7.2535    2.7527 C   0  0  0  0  0
    5.1470    8.5078    2.9232 C   0  0  0  0  0
    4.9679    9.2388    4.0902 C   0  0  0  0  0
    4.1472    8.7087    5.0584 C   0  0  0  0  0
    3.5088    7.5262    4.9311 N   0  0  0  0  0
    4.7467    6.4604    1.5930 C   0  0  0  0  0
    4.2291    5.1746    1.5878 C   0  0  0  0  0
    4.4574    4.0259    0.6903 C   0  0  0  0  0
    5.1708    4.1021   -0.2931 O   0  0  0  0  0
    5.5369    6.9949    0.6054 O   0  0  0  0  0
    5.0496    6.8214   -0.7408 C   0  0  0  0  0
    4.8865    8.1392   -1.4872 C   0  0  0  0  0
    5.8959    8.3436   -2.3637 F   0  0  0  0  0
    3.7324    8.1391   -2.1996 F   0  0  0  0  0
    4.8403    9.2044   -0.6572 F   0  0  0  0  0
    2.1930    4.9614    4.5609 O   0  0  0  0  0
    1.3200    5.8075    5.3302 C   0  0  0  0  0
    0.3890    6.7258    4.5361 C   0  0  0  0  0
   -0.8954    6.5550    4.9435 F   0  0  0  0  0
    0.6800    8.0332    4.7072 F   0  0  0  0  0
    0.4090    6.4681    3.2076 F   0  0  0  0  0
    1.2151    1.3466    1.5999 H   0  0  0  0  0
    2.0727    0.8506    3.1057 H   0  0  0  0  0
    1.3066   -0.3325    2.0535 H   0  0  0  0  0
    5.6856    2.0014   -0.4318 H   0  0  0  0  0
    6.2772   -0.2486   -0.9391 H   0  0  0  0  0
    2.9861   -1.6825    1.4118 H   0  0  0  0  0
    5.5890   -2.6668   -1.0082 H   0  0  0  0  0
    4.2550   -3.2273    0.0330 H   0  0  0  0  0
    7.7490   -4.6839    0.6614 H   0  0  0  0  0
    6.7746   -6.2527   -1.8213 H   0  0  0  0  0
    6.6008   -8.0524   -1.6974 H   0  0  0  0  0
    8.3587   -8.1239    0.0711 H   0  0  0  0  0
    8.5970   -6.3498   -0.0954 H   0  0  0  0  0
    3.0968  -10.3474    0.6415 H   0  0  0  0  0
    4.0029  -11.2007    2.7539 H   0  0  0  0  0
    5.9693  -10.1700    3.7765 H   0  0  0  0  0
    7.9012   -9.1827    4.3626 H   0  0  0  0  0
    6.6577   -7.9200    4.7156 H   0  0  0  0  0
    8.3432   -7.4743    4.4162 H   0  0  0  0  0
    2.3283   -9.2356   -1.1516 H   0  0  0  0  0
    2.4665   -7.5753   -1.7342 H   0  0  0  0  0
    2.2061   -7.8467   -0.0047 H   0  0  0  0  0
    3.2684    2.7015    3.2269 H   0  0  0  0  0
    1.9196    3.2905    2.1497 H   0  0  0  0  0
    5.8003    8.9116    2.1518 H   0  0  0  0  0
    5.4635   10.1913    4.2391 H   0  0  0  0  0
    3.9747    9.2297    5.9964 H   0  0  0  0  0
    4.0838    6.3053   -0.7711 H   0  0  0  0  0
    5.7876    6.2155   -1.2773 H   0  0  0  0  0
    1.8659    6.3366    6.1168 H   0  0  0  0  0
    0.6800    5.1040    5.8774 H   0  0  0  0  0
  1  2  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 57  1  0  0  0
  5  6  1  0  0  0
  5 58  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 59  1  0  0  0
  8  9  1  0  0  0
  8 60  1  0  0  0
  8 61  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  1  0  0  0
 12 62  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 63  1  0  0  0
 16 64  1  0  0  0
 17 65  1  0  0  0
 17 66  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 20 21  2  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 21 68  1  0  0  0
 22 23  2  0  0  0
 22 69  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 70  1  0  0  0
 25 71  1  0  0  0
 25 72  1  0  0  0
 26 27  1  0  0  0
 27 73  1  0  0  0
 27 74  1  0  0  0
 27 75  1  0  0  0
 28 29  1  0  0  0
 28 40  1  0  0  0
 29 30  1  0  0  0
 29 76  1  0  0  0
 29 77  1  0  0  0
 30 39  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 48  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 78  1  0  0  0
 35 36  1  0  0  0
 35 79  1  0  0  0
 36 37  2  0  0  0
 36 80  1  0  0  0
 38 39  2  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 81  1  0  0  0
 43 82  1  0  0  0
 44 47  1  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 48 49  1  0  0  0
 49 50  1  0  0  0
 49 83  1  0  0  0
 49 84  1  0  0  0
 50 53  1  0  0  0
 50 52  1  0  0  0
 50 51  1  0  0  0
M  END

>  <Chemical Name>
MF310

>  <PubChem CID>
15947857

>  <Formula>
C35H31F6N3O8S

>  <Molecular Weight>
767.696000

>  <IUPAC Name>
1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC1=C(C=CC(=C1)CS(=O)(=O)NC(=O)C2(CC2)C3=C(C=CC=C3OC)OC)N4CC5=C(C6=C(C=CC=N6)C(=C5C4=O)OCC(F)(F)F)OCC(F)(F)F

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)CS(=O)(=O)NC(=O)C2(CC2)C3=C(C=CC=C3OC)OC)N4CC5=C(C6=C(C=CC=N6)C(=C5C4=O)OCC(F)(F)F)OCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C35H31F6N3O8S/c1-19-14-20(16-53(47,48)43-32(46)33(11-12-33)27-24(49-2)7-4-8-25(27)50-3)9-10-23(19)44-15-22-26(31(44)45)29(51-17-34(36,37)38)21-6-5-13-42-28(21)30(22)52-18-35(39,40)41/h4-10,13-14H,11-12,15-18H2,1-3H3,(H,43,46)

>  <InChI Key>
FJMQKJOWJVMHPQ-UHFFFAOYSA-N

