Molecule FYI-1005686

A

Molecule Summary:

ID: FYI-1005686
Names:
InChIKey: LZRDTGMISRBDQP-UHFFFAOYSA-N
SMILES: O=C(Nc3ccc(OCc2ccc(OCC1CCCC1)cc2)cc3)Nc4ccnc(Cl)c4

Received at FYIcenter.com on: 2023-11-10

Molecule ID: FYI-1005686 Edit

Molecule Structure InChIKey: LZRDTGMISRBDQP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc3ccc(OCc2ccc(OCC1CCCC1)cc2)cc3)Nc4ccnc(Cl)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005686
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
   17.9785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7660    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9785    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1908    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1908    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4031    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5536    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3412    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9165    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9166    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7043    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8537    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285    6.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    9.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   10.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   10.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    8.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 20 21  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005686-3D
FYIcenter.com

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.2586   -1.3642    2.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -0.5746    1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -0.9295    1.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -2.2480    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -3.3858    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -4.6610    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -4.8123   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -6.1012   -0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -6.2589   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -7.6664   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -8.1684   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -9.4548    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522  -10.2536   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546  -11.5237   -1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647  -12.0913    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439  -13.5181   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395  -14.2307    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816  -15.7151    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144  -15.8287   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620  -14.4327   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -9.7560   -2.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -8.4690   -2.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -3.6827   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -2.4067   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    0.8027    2.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    1.4737    2.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.8704    3.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808    1.6011    3.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    2.8758    4.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    3.4356    3.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    5.0587    4.3087 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    2.7975    3.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -0.1922    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -3.3211    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -5.5359    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -6.0449   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -5.5918   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -7.5524    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -9.7971    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641  -11.5135    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745  -12.0951    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935  -13.5093   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321  -13.9302    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236  -14.0135    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855  -16.1049    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651  -16.2947    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332  -16.1446   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141  -16.5656   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738  -14.2506   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155  -14.3021   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647  -10.3766   -3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -8.1026   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -3.7641   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -1.5475   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    1.3322    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499   -0.1456    2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418    1.1561    3.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    3.3194    2.9154 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 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  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 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  2  0  0  0  0
 27 28  2  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 2909👍, 0💬