Molecule FYI-1006088

A

Molecule Summary:

ID: FYI-1006088
Names:
InChIKey: HUOLMBXGHHSYHC-QORSJFMISA-N
SMILES: C[C@H]6CCCN(Cc5cc4C(=O)N(c3cccc(C2(c1nncn1C)CC(C)C2)c3)Cc4c(C(F)(F)F)c5)C6

Received at FYIcenter.com on: 2023-11-26

Molecule ID: FYI-1006088 Edit

Molecule Structure InChIKey: HUOLMBXGHHSYHC-QORSJFMISA-N

Molecule Structure SMILES String: C[C@H]6CCCN(Cc5cc4C(=O)N(c3cccc(C2(c1nncn1C)CC(C)C2)c3)Cc4c(C(F)(F)F)c5)C6

Download SDF Download SVG Structure in 2D SDF:

FYI-1006088
FYIcenter.com

 39 44  0  0  1  0  0  0  0  0999 V2000
   14.1540    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1540    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3699    8.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3699    9.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1540   10.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9380    9.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9380    8.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7221   10.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    9.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    8.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743    8.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743    9.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902   10.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583   10.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1563    9.1062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   11.0242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604   11.5381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0308    7.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6019    5.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9983    6.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9377    5.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    4.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6019    3.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    2.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    2.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    3.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    4.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    3.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    4.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    3.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    2.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    1.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    0.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    1.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  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  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 11  1  0  0  0  0
 22 21  2  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 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 38 34  1  0  0  0  0
 39 38  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006088-3D
FYIcenter.com

 73 78  0     1  0  0  0  0  0999 V2000
   -0.7022    3.5968    0.0307 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    2.7042   -1.8988 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    3.9288   -0.8827 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -2.5091    1.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    0.9577    1.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645    2.0794   -0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -0.8255    0.5705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703    0.1588    0.2051 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.4670    2.9809    0.6584 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -0.5000   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984   -0.5618   -2.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027   -1.3467   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673   -0.3565   -2.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.2983   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    0.8726    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -1.3303   -3.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.7147   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -2.5734    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -1.4062    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -3.2649    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    2.2895    1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1220   -1.5676   -1.4127 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7879   -0.1278    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.6813    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2873   -1.2640   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5777   -1.1331   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7584    0.5595    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6428    0.3205   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    0.5087    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5261    0.4415    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    0.6755    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.4545    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -1.4182    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    0.5085    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0465   -3.0513   -1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304   -0.5692    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    1.7467    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650    1.6575    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935    2.9671   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    0.3804   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630   -2.4196   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074   -1.2191   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.6064   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -1.1502   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582   -2.2722   -3.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411   -1.5646   -3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346   -0.7373   -4.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.2759   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -3.0495    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -4.2554    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.6897    2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043   -0.9981   -2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -0.4923    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188    0.2434    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791   -0.9193    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6213   -1.8974    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   -1.5429   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -3.2881    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0589   -1.7706   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1439   -1.2534   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1643    0.0144    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994    1.6288    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3222    0.9760   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6794    0.5873   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    0.5251   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    1.2554    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837    1.4195    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936   -0.2807    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4469   -3.6754   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099   -3.3551   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202   -3.2621   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.4619    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    2.4829    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 39  1  0  0  0  0
  3 39  1  0  0  0  0
  4 33  2  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  7 33  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  2  0  0  0  0
 18 49  1  0  0  0  0
 19 24  2  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 35  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 58  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 31  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 34  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 32  2  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 34 36  2  0  0  0  0
 34 38  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1561👍, 0💬