Molecule FYI-1006252

A

Molecule Summary:

ID: FYI-1006252
Names:
InChIKey: PSZVBCYRBGORJH-UHFFFAOYSA-N
SMILES: COc1ccc4c(c1)CCCc5c(C(=O)Nc3c(C)n(C)n(Cc2ccccc2)c3=O)noc45

Received at FYIcenter.com on: 2023-12-06

Molecule ID: FYI-1006252 Edit

Molecule Structure InChIKey: PSZVBCYRBGORJH-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc4c(c1)CCCc5c(C(=O)Nc3c(C)n(C)n(Cc2ccccc2)c3=O)noc45

Download SDF Download SVG Structure in 2D SDF:

FYI-1006252
FYIcenter.com

 34 38  0  0  0  0  0  0  0  0999 V2000
   13.1993   13.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8049   13.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9990   12.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5876   11.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7816   10.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3874   10.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   11.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047   12.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   11.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312   10.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    9.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3917    8.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    7.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    5.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    7.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    7.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    8.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    6.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    4.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    6.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7612    8.8900    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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 30 17  1  0  0  0  0
 31 30  2  0  0  0  0
 32 13  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 12  2  0  0  0  0
 34  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006252-3D
FYIcenter.com

 60 64  0     1  0  0  0  0  0999 V2000
    3.0547    1.6795   -0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901   -0.5286   -0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -0.3967    1.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -0.8078    0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    0.7526    0.8797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    1.7853   -0.0438 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0282    1.4597    0.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    1.8042   -0.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -2.5346    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -1.8315    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128   -2.4615   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -0.3761    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -1.2152   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    0.0979   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.3755   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.5710    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    1.4229    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047    2.1817   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690   -1.3999   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681    1.1754   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    0.4615    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957    0.0577    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    0.3441    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -0.3198   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1466    0.9697   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    2.5087   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    3.3141   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700   -0.8115    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6095   -0.5963    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   -1.8345   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2358   -1.4041   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830   -2.6422   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5225   -2.4270   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295    0.6256   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -3.5908    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837   -2.1386    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -1.9962    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -2.3083   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -2.5582   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   -3.3403   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804   -2.4050   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171    2.2036   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2838    0.7894    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -0.5790    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    2.3121   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    1.8603   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956    1.8776   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096    3.3676   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691    2.8942    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286    4.2542   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    3.4394   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    3.1441   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1790    0.1946    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -2.0207    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789   -1.2370   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282   -3.4399   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0102   -3.0563   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8643    0.2739   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7363    1.1735    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6538    1.2664   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 24  1  0  0  0  0
  2 34  1  0  0  0  0
  3 21  2  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 45  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 27  1  0  0  0  0
 19 24  2  0  0  0  0
 19 41  1  0  0  0  0
 20 25  2  0  0  0  0
 20 42  1  0  0  0  0
 22 28  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 46  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 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-14, 696👍, 0💬