Molecule FYI-1002995

A

Molecule Summary:

ID: FYI-1002995
Names:
InChIKey: XDFDFUJTCOCLHM-UHFFFAOYSA-N
SMILES: Cc1ccccc1c5cc(Nc2cc(O)cc(O)c2C(=O)N4Cc3ccccc3C4)n(C)n5

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

Molecule ID: FYI-1002995 Edit

Molecule Structure InChIKey: XDFDFUJTCOCLHM-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1ccccc1c5cc(Nc2cc(O)cc(O)c2C(=O)N4Cc3ccccc3C4)n(C)n5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002995
FYIcenter.com

 33 37  0  0  0  0  0  0  0  0999 V2000
    7.3138    5.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    7.4617    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  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
 15  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  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
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 27  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002995-3D
FYIcenter.com

 57 61  0     0  0  0  0  0  0999 V2000
    3.2182    1.3989   -2.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    3.0047    0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    4.8150    1.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -0.1260   -0.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    1.1239   -1.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.3695   -2.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -0.8461   -1.7493 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -1.1940   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.5369    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028   -2.3229   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -1.9476    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    1.0823   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -3.5890   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -2.8296    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.0560   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.0547   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -4.4872    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -4.1103    1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    2.9847    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    0.5194   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    2.9820    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -0.2306   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    3.9120    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    0.6322   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    3.9106    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -0.4768    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916   -1.7578    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -0.8226   -3.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    0.5916    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293   -1.9704    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -2.9277    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445    0.3790    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0057   -0.9020    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -1.4396   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -0.8443   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -0.4709    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    0.1128    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -3.8818   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -2.5399    2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441   -5.4885    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -4.8239    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    0.7840   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    3.0422    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    1.2257    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    4.6334    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -1.3324   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.0471   -3.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -1.5145   -3.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461    1.5976   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    2.3037    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281   -2.9620    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581   -3.2370   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -3.7910    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -2.7004    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3274    1.2106    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9698   -1.0673    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    5.3789    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  1  0  0  0  0
  2 50  1  0  0  0  0
  3 25  1  0  0  0  0
  3 57  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 32  1  0  0  0  0
 29 49  1  0  0  0  0
 30 33  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  2  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1751👍, 0💬