Molecule FYI-1013267

A

Molecule Summary:

ID: FYI-1013267
Names:
InChIKey: IENZQIKPVFGBNW-UHFFFAOYSA-N
SMILES: COc4cc3nc(N2CCN(C(=O)c1ccco1)CC2)nc(N)c3cc4OC

Received at FYIcenter.com on: 2024-12-02

Molecule ID: FYI-1013267 Edit

Molecule Structure InChIKey: IENZQIKPVFGBNW-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4cc3nc(N2CCN(C(=O)c1ccco1)CC2)nc(N)c3cc4OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1013267
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3735    3.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    2.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227    4.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    3.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2207    6.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    4.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0110    5.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4468    5.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    4.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8995    4.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8013    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8013    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0110    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2454    7.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2821    4.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7018    5.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    1.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    4.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  6  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9 19  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  7  2  0  0  0  0
 21 11  2  0  0  0  0
 22 15  1  0  0  0  0
 23 21  1  0  0  0  0
 24  4  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
  3  4  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 22 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013267-3D
FYIcenter.com

 49 52  0     0  0  0  0  0  0999 V2000
   -5.7145   -1.1446   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960    0.7234    1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    2.4845   -0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137    0.0747    0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -0.6704   -0.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743   -0.4868   -0.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    0.3745   -0.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -1.9737    0.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -3.2756    0.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    0.6027   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -1.8496   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.6448   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.7002   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -0.7610   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.4483   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.2945   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521    0.4630    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -0.9170    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -2.0186    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.4193   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.9888    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157    1.1356   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502    1.3562   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.1509    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4029    1.8677    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3882    1.5834    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    2.7483   -1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    0.3112    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    0.7255   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    1.4524   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -1.9753    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.7604   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    0.5900    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    1.5828   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.6387   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -2.5707   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    2.3720   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.9189    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6920    1.1098   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -3.2975    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -4.0442    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2440    2.5212    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672    1.8954    2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    1.9385   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432    3.6758   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    2.8762   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557   -0.4314    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    1.3203    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    0.2208    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 904👍, 0💬