Molecule FYI-1001577

Home > Molecule

A

Molecule Summary:

ID: FYI-1001577
SMILES: O=C(C1=C(COCCNC(C3=CC(F)=CC(C(F)(F)F)=C3)=O)NC(C)=C(C(OC)=O)C1C2=CC=CC=C2Cl)OCC

Received at FYIcenter.com on: 2022-09-15

Molecule ID: FYI-1001577 Edit

Molecule Structure SMILES String: O=C(C1=C(COCCNC(C3=CC(F)=CC(C(F)(F)F)=C3)=O)NC(C)=C(C(OC)=O)C1C2=CC=CC=C2Cl)OCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1001577
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
    0.7000    6.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    7.2956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    7.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    2.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    3.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8289    3.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4387    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072    0.8989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7702    1.7641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    4.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    9.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    9.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.6956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621   10.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746   11.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   11.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   10.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   11.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    9.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   10.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   11.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   12.8956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   13.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   13.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  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 16  1  0  0  0  0
 20  6  2  0  0  0  0
 21  4  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 29 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31  2  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 35  2  0  0  0  0
 38 34  1  0  0  0  0
 39 38  2  0  0  0  0
 39 31  1  0  0  0  0
 40  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001577-3D
FYIcenter.com

 68 70  0  0  1  0  0  0  0  0999 V2000
    2.6030    0.6070   -1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.2080   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    0.8104    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    0.5325    2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -0.4402    2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -0.5745    3.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -1.4968    4.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -2.9312    3.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -3.8652    4.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -4.2755    5.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -5.3186    5.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -5.3935    4.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -6.3648    4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -6.4317    3.5963 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -7.2639    5.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -7.2027    6.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -8.1751    7.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -9.0449    7.7100 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -8.9426    7.7002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -7.5530    8.9173 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -6.2160    6.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -3.8530    6.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    1.1218    3.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    2.1150    3.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    2.6588    4.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    2.4976    2.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248    3.6192    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558    3.5427    0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577    4.6837    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345    4.5013    2.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    1.7775    0.7294 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0107    2.7378   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    3.7223   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    4.6037   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.5232   -2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    3.5476   -2.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    2.6529   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    1.4562   -1.8231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -0.8318   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -1.3629   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -2.2898   -2.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -1.4113    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -0.1025    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662   -1.1354    3.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -1.4686    5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -3.3069    4.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -2.9629    2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -4.4568    3.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615   -4.6961    3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -8.0041    5.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -6.1458    7.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.8332    4.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    1.9575    5.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    3.6000    4.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    2.8028    4.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285    4.7552   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616    4.5372    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262    5.6218    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    1.1066    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    3.7992    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    5.3527   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    5.2116   -3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    3.4779   -3.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675   -0.5541   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -1.9305   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.7302   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -2.8202   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -3.0195   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 34 35  2  0  0  0  0
 34 61  1  0  0  0  0
 35 36  1  0  0  0  0
 35 62  1  0  0  0  0
 36 37  2  0  0  0  0
 36 63  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
 41 66  1  0  0  0  0
 41 67  1  0  0  0  0
 41 68  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-10-07, 423👍, 0💬