Molecule FYI-1005775

A

Molecule Summary:

ID: FYI-1005775
Names:
InChIKey: VTWRZKSMNJHMMN-UHFFFAOYSA-N
SMILES: C=CC(=O)N4CCn1c(cnc1c3cc(F)c(c2c(F)ccc(Cl)c2O)c(Cl)c3)C4

Received at FYIcenter.com on: 2023-11-14

Molecule ID: FYI-1005775 Edit

Molecule Structure InChIKey: VTWRZKSMNJHMMN-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(=O)N4CCn1c(cnc1c3cc(F)c(c2c(F)ccc(Cl)c2O)c(Cl)c3)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005775
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8263    5.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6284    6.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    7.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    8.6764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1243    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    9.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895   11.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   11.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   10.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180   10.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832   12.6709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 N   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 18  1  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
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 28 19  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 30 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005775-3D
FYIcenter.com

 45 48  0     0  0  0  0  0  0999 V2000
   -2.0303    1.1190   -2.3932 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2340    3.0234    1.1878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.5829    1.8546 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -1.8451   -1.4964 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    2.7235   -0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    1.9992    1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.7040    0.2428 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    0.6627    0.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -2.8127    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    0.7392    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    1.2810    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -1.4344    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -0.8137    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -1.5620    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -2.7418    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -1.1431    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.4926    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -0.3137   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.5681    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -0.3346   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    0.0905   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -1.1639    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548    0.8433   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    0.0644   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    1.2242    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   -0.7266   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289    1.4471   -1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648    1.5929    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385   -0.3580   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5736    0.8017   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.0968   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    1.0573    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    2.3710    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341    1.0478    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639   -1.1003    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413   -1.1703   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -3.6354    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.0102   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -2.2135    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -0.0998    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0640    0.9881   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652    2.3909   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457   -0.9741   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6240    1.0755   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096    2.7576    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  6 25  1  0  0  0  0
  6 45  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 23 27  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 2508👍, 0💬