Molecule FYI-1013946

A

Molecule Summary:

ID: FYI-1013946
Names:
InChIKey: SXYMAEVQYWUDRD-UHFFFAOYSA-N
SMILES: O=C(Nc2cc(C(=O)N1CCCCC1)ccc2Cl)c3cccnc3

Received at FYIcenter.com on: 2025-02-13

Molecule ID: FYI-1013946 Edit

Molecule Structure InChIKey: SXYMAEVQYWUDRD-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2cc(C(=O)N1CCCCC1)ccc2Cl)c3cccnc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013946
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   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    2.8000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  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
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013946-3D
FYIcenter.com

 42 44  0  0  0  0  0  0  0  0999 V2000
    5.0902    1.6951    1.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    0.9256    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    0.6051    1.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    1.2042    2.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    2.4194    2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    2.9988    4.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    4.3204    4.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    5.1258    3.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    4.6203    5.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    6.0058    6.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    6.1037    7.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466    5.1819    8.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    3.7523    8.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    3.6782    6.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    2.3831    4.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.1546    3.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    0.5738    2.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -0.9475    2.2332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    0.1983   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -0.0930   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166   -0.7608   -2.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -1.1144   -2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -0.8397   -1.2935 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680   -0.1758   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -0.2145    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    2.9621    2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    6.3826    6.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    6.6412    5.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    7.1382    7.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    5.8254    7.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    5.5333    9.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    5.2121    9.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    3.1114    8.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    3.3622    7.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    3.9320    7.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    2.6483    6.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    2.8541    5.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    0.6627    4.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    0.2235   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -0.9885   -3.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -1.6342   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    0.0520    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1334👍, 0💬