Molecule FYI-1004135

A

Molecule Summary:

ID: FYI-1004135
Names:
InChIKey: XWFCFMXQTBGXQW-GOSISDBHSA-N
SMILES: O=C(O)c6cn(C1CC1)c5cc(N4CCC(O)(COc3ccc(N2C[C@H](CO)OC2=O)cc3F)CC4)c(F)cc5c6=O

Received at FYIcenter.com on: 2023-08-17

Molecule ID: FYI-1004135 Edit

Molecule Structure InChIKey: XWFCFMXQTBGXQW-GOSISDBHSA-N

Molecule Structure SMILES String: O=C(O)c6cn(C1CC1)c5cc(N4CCC(O)(COc3ccc(N2C[C@H](CO)OC2=O)cc3F)CC4)c(F)cc5c6=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004135
FYIcenter.com

 42 47  0  0  1  0  0  0  0  0999 V2000
   20.4517   13.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0594   13.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4899   12.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1205   11.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531    9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5442    8.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1899   10.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   10.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 35 33  1  0  0  0  0
 36 32  1  0  0  0  0
 36 27  1  0  0  0  0
 37 36  2  0  0  0  0
 37 23  1  0  0  0  0
 38 30  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 13  1  0  0  0  0
 42 41  2  0  0  0  0
 42  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004135-3D
FYIcenter.com

 71 76  0     1  0  0  0  0  0999 V2000
    3.0848    3.0626    0.8757 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -2.1783   -1.1772 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    0.7814   -3.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    0.3296   -1.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099    1.6432    1.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.5301    1.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0257   -1.7531    1.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7758    0.1663    1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0482   -1.2997    1.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5711    1.9495    1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -1.3843   -0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    1.0257   -0.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221   -0.2711    0.8507 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -2.5232   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -3.9316   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -3.2587   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    1.1953   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    0.0723   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    2.4457   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -0.2636   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -0.2099   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    2.1529   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    0.9525   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335   -1.4171    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    1.5083   -1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -0.1641   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    0.7991    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -0.4663    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    1.9898    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    0.7379    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443    1.9173    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5134   -0.6660    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    0.1817   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164   -1.0932   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    1.3067   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5795   -0.1179    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3122   -1.5463    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7482   -1.2518    1.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8336   -1.2430   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081    1.1570   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6869    0.7358    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7409   -1.6015    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -2.3755   -2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910   -4.1074    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669   -4.7121   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -3.5888   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -3.0180    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.8613   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    0.3441    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    2.8491   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2256   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -0.9441   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -0.6574   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    1.9093   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    3.0702   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0721   -2.3113   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    2.2737   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    1.8808   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -0.9303   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    2.7373    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -0.0089   -3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723    2.3143   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307   -1.8407    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2463   -2.3245    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0284   -1.7492    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1547   -2.2535    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6388    2.0695    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0653    0.4374    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6945   -2.6674    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5578   -1.0143   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6627   -1.5346    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  1  0  0  0  0
  3 61  1  0  0  0  0
  4 25  1  0  0  0  0
  4 33  1  0  0  0  0
  5 30  2  0  0  0  0
  6 32  1  0  0  0  0
  6 68  1  0  0  0  0
  7 32  2  0  0  0  0
  8 38  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 71  1  0  0  0  0
 10 41  2  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 26  1  0  0  0  0
 23 29  2  0  0  0  0
 24 28  2  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 31 60  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  2  0  0  0  0
 35 62  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
 38 42  1  0  0  0  0
 38 65  1  0  0  0  0
 39 66  1  0  0  0  0
 40 67  1  0  0  0  0
 42 69  1  0  0  0  0
 42 70  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 3281👍, 0💬