Molecule FYI-1002993

A

Molecule Summary:

ID: FYI-1002993
Names:
InChIKey: JVGYVDSLCBTVDC-UHFFFAOYSA-N
SMILES: Cc5ccc(n1nccn1)c(C(=O)N4CCN(c3nc2cc(Cl)cc(C)c2o3)CCC4C)c5

Received at FYIcenter.com on: 2023-05-04

Molecule ID: FYI-1002993 Edit

Molecule Structure InChIKey: JVGYVDSLCBTVDC-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc5ccc(n1nccn1)c(C(=O)N4CCN(c3nc2cc(Cl)cc(C)c2o3)CCC4C)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002993
FYIcenter.com

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.4451    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8591    3.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    4.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    4.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    8.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    6.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    6.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    4.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2551    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9911    1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3512    2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5079    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7693    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8739    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1353    4.0071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7172    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4558    3.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1604    4.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032    0.0000    0.0000 C   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
 26 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002993-3D
FYIcenter.com

 58 62  0  0  1  0  0  0  0  0999 V2000
   -2.4009   -2.6835    5.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -2.9336    3.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -3.5870    3.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -3.8271    2.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -3.5091    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -3.8125    0.4316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -4.0524   -0.8173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -4.2198   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -4.1714   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -3.9910    0.5792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -2.9015    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -2.4377    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -1.7482   -0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -2.7106   -0.0296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138   -2.1920   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669   -3.2871   -2.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5608   -3.9779   -2.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -4.1183   -3.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6597   -4.2435   -3.3740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8934   -4.2268   -4.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0756   -4.2368   -5.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9530   -4.1415   -6.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3776   -4.0928   -7.8433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.6979   -4.0590   -7.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5055   -4.0617   -6.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469   -3.9636   -7.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6888   -4.1423   -5.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994   -4.1108   -4.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762   -4.1200   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -4.5849    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -3.4690    0.8596 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.2950   -2.5433    1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -2.5347    2.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -2.9462    6.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104   -3.2939    5.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -1.6286    5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -3.8954    4.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -4.3057    2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -4.3734   -2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -4.2668   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -1.4672   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -1.6305   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.0302   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -2.7836   -3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0419   -4.2860   -4.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6538   -3.9742   -8.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -3.7841   -8.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920   -4.8907   -7.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -3.1368   -6.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9651   -4.8831   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794   -3.1890   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -5.3149   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -5.1211    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -4.0012    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680   -2.0816    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -1.7094    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7924   -3.1132    2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   -1.9085    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  2  0  0  0  0
  3  4  2  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  2  0  0  0  0
  9 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  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
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1964👍, 0💬