Molecule FYI-1003450

A

Molecule Summary:

ID: FYI-1003450
Names:
InChIKey: FUHCEERDBRGPQZ-LBNVMWSVSA-N
SMILES: COc4ccc([C@H]1N[C@H](C(=O)O)Cc2c1[nH]c3ccccc23)cc4CN6CCN(c5ccccc5F)CC6

Received at FYIcenter.com on: 2023-06-19

Molecule ID: FYI-1003450 Edit

Molecule Structure InChIKey: FUHCEERDBRGPQZ-LBNVMWSVSA-N

Molecule Structure SMILES String: COc4ccc([C@H]1N[C@H](C(=O)O)Cc2c1[nH]c3ccccc23)cc4CN6CCN(c5ccccc5F)CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1003450
FYIcenter.com

 38 43  0  0  1  0  0  0  0  0999 V2000
   10.9119    8.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   13.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   15.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   12.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.9273    0.0000 F   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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  6  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  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  1  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 24 10  1  0  0  0  0
 25  4  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31 26  1  0  0  0  0
 32 29  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  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
 37 32  1  0  0  0  0
 38 37  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003450-3D
FYIcenter.com

 69 74  0     1  0  0  0  0  0999 V2000
    5.9672   -1.7292    1.4521 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -4.9528   -0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060    1.1179    3.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6186    0.6003    1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623    0.3575   -0.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -1.8152    0.7567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    1.6825   -1.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171   -0.7168    0.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657    0.2156   -1.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4121    1.3476   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    2.2294    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    0.7645    1.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5191    2.1384    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -1.1703   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    3.1354   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    2.7692   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -1.7446   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -2.0450    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -2.8747    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.6026   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -0.9124    1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -2.6564   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -1.3864   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -2.2160   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177    0.8093    1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    4.2357    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -3.7063   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    3.4518   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -3.4861   -1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -0.0694    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380    4.9258    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    4.5380   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252   -0.5927    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    1.1276   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501    0.0547    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    1.7751   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -5.8381    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    1.2386   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    0.3183   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -0.0160    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    2.2823    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    2.9509    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    1.0770   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.2031   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727   -2.6921   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -1.5599   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -2.0930    2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -3.0024    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -3.8460    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -2.9050    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -0.6504   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    0.3606   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    0.0221    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -1.1564    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -0.5839    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -2.0575   -2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884    4.5499    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    3.1515   -2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -4.2991   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    5.7741    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    5.0880   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.5831   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438    1.1541    3.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476   -0.3629    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250    2.6986   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -5.4073    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -6.7684    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -6.0659   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    1.7431   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 27  1  0  0  0  0
  2 37  1  0  0  0  0
  3 25  1  0  0  0  0
  3 63  1  0  0  0  0
  4 25  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 43  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 44  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  0  0  0  0
 16 28  2  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 55  1  0  0  0  0
 24 29  2  0  0  0  0
 24 56  1  0  0  0  0
 26 31  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 28 32  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  2  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 62  1  0  0  0  0
 35 38  1  0  0  0  0
 35 64  1  0  0  0  0
 36 38  2  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-01, 3330👍, 0💬