Molecule FYI-1005527

A

Molecule Summary:

ID: FYI-1005527
Names:
InChIKey: HXUYKEGAEIYPKY-UHFFFAOYSA-N
SMILES: Cc4ccc(NCCN(C)CCNc1ccnc2cc(Cl)ccc12)c5c(=O)c3ccccc3sc45

Received at FYIcenter.com on: 2023-11-02

Molecule ID: FYI-1005527 Edit

Molecule Structure InChIKey: HXUYKEGAEIYPKY-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4ccc(NCCN(C)CCNc1ccnc2cc(Cl)ccc12)c5c(=O)c3ccccc3sc45

Download SDF Download SVG Structure in 2D SDF:

FYI-1005527
FYIcenter.com

 35 39  0  0  0  0  0  0  0  0999 V2000
   12.1244    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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 Cl  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
    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
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  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  2  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  3  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  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
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005527-3D
FYIcenter.com

 62 66  0     1  0  0  0  0  0999 V2000
    3.0031   -3.1363    1.4576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -0.3345   -1.2564 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.6103   -0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    2.4049    0.0834 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3288    1.5874   -1.4911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    0.2012    1.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -3.5669    0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    2.6313   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    1.5495   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    1.3106    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    0.6800   -1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    0.6907   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104    0.7320    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -0.2542   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -1.1995   -2.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    3.6257    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    1.7231   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -0.2650   -2.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    1.7118    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -1.2061   -3.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    0.8412    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -1.0476    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -1.5224    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -2.2467   -3.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    2.6216    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    0.8959    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -2.8049    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -1.8305    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    2.6631    2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    1.7993    1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -0.7544    1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -3.0719    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -3.2760    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -1.2503    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.5126    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    3.5987   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955    2.6729   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    1.7647   -3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    0.5636   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    0.5086   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436    1.6597    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628   -0.0100    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    1.5042    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    2.2646   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    4.4398    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9930    3.9560    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862    3.5056    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -0.3185   -3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.8234    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -1.9360   -4.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -1.7870   -3.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -2.8982   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.8969   -4.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    3.3084    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601    0.2324    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -1.5444    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    3.3686    3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846    1.8268    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    0.2351    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -3.7291   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -4.2641    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.6480    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 44  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  6 49  1  0  0  0  0
  7 27  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  2  0  0  0  0
 15 20  1  0  0  0  0
 15 24  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 50  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 27  1  0  0  0  0
 23 31  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 29  1  0  0  0  0
 25 54  1  0  0  0  0
 26 30  1  0  0  0  0
 26 55  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 34  2  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 35  2  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 1554👍, 0💬