Molecule FYI-1003065

A

Molecule Summary:

ID: FYI-1003065
Names:
InChIKey: MVDARCXKPMHFCD-AULYBMBSSA-N
SMILES: Oc4c(F)cc(c2cnc3cc(N[C@@H]1CC[C@@H](O)CC1)cnn23)cc4F

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003065 Edit

Molecule Structure InChIKey: MVDARCXKPMHFCD-AULYBMBSSA-N

Molecule Structure SMILES String: Oc4c(F)cc(c2cnc3cc(N[C@@H]1CC[C@@H](O)CC1)cnn23)cc4F

Download SDF Download SVG Structure in 2D SDF:

FYI-1003065
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.1555    4.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    3.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    3.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    4.7437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394    0.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3679    3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5803    1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7927    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7927    3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5803    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0051    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  5  1  0  0  0  0
 19 18  1  0  0  0  0
 19  2  2  0  0  0  0
 20  1  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 20 21  1  0  0  0  0
 23 26  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003065-3D
FYIcenter.com

 44 47  0  0  1  0  0  0  0  0999 V2000
    0.1321   -1.8934   -0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.5486   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    0.0273    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -0.7616    0.8390 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.4090    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    2.2471    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    3.7128    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313    4.5655    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    5.8868    0.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    5.8676   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    6.9138   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    6.6390   -2.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117    7.4727   -3.3534 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    8.8322   -3.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3878    8.8676   -4.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    8.2502   -5.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    8.7646   -6.6953 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1752   10.0268   -7.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    8.8818   -6.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    9.4565   -4.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    5.1763   -2.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    4.1852   -1.7817 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    4.5731   -0.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    1.6453   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    0.2679   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.2500   -1.0350 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -2.2820   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    1.8123    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    4.2971    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    7.9274   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    7.0791   -3.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222    9.4330   -2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    9.9139   -4.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    8.3589   -3.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    8.4605   -6.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    7.1635   -5.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    8.0877   -7.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   10.6569   -6.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    9.5267   -6.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    7.8934   -6.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   10.5339   -4.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454    9.3498   -4.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    4.9345   -3.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    2.2405   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  1  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  6  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 764👍, 0💬