Molecule FYI-1002981

A

Molecule Summary:

ID: FYI-1002981
Names:
InChIKey: JYTNQNCOQXFQPK-UHFFFAOYSA-N
SMILES: Cc5ccc(n1nccn1)c(C(=O)N4CCN(c3nc2cc(Cl)ccc2o3)CCC4C)c5

Received at FYIcenter.com on: 2023-05-03

Molecule ID: FYI-1002981 Edit

Molecule Structure InChIKey: JYTNQNCOQXFQPK-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc5ccc(n1nccn1)c(C(=O)N4CCN(c3nc2cc(Cl)ccc2o3)CCC4C)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002981
FYIcenter.com

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.4419    1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558    2.5727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    3.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    4.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2518    2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9878    1.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3479    1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5046    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7660    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8706    2.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1319    3.4314    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7138    3.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4525    3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    3.5361    0.0000 N   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  1  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  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 31 25  1  0  0  0  0
 32 31  1  0  0  0  0
 32 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002981-3D
FYIcenter.com

 55 59  0     1  0  0  0  0  0999 V2000
    8.4517   -0.5125   -1.3552 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    1.1498   -0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -1.1404    1.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -0.8441    0.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    0.2965    1.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -0.5455    1.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -0.7662   -1.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697   -1.8944   -0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -0.8635   -2.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297   -2.0180    1.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7779   -1.9664    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -0.6258    2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -0.0815    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    0.9423    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -3.2968    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -0.5308    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.2497    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    0.6145    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    0.4705   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    1.8703    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -0.1452    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980    0.8924   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013    2.9819    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672    1.5821   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    2.8377   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006   -0.6007   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    1.5328   -1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    4.3249    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    0.0215   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026    1.0666   -1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234   -2.8139   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -2.1877   -2.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -2.0910    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -2.2266    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -2.7511    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -0.1906    3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.7855    3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    0.4516   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -0.7874   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    1.4553    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.7231    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -3.2554   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -3.4470    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -4.1768    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    1.9830    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557    1.5038   -2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    3.6955   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162   -1.4112    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    2.3401   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001    4.4702    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    4.4307    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    5.1246    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.5367   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871   -3.8616   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -2.6141   -3.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 31  2  0  0  0  0
  9 32  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 30  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2347👍, 0💬