Molecule FYI-1009386

A

Molecule Summary:

ID: FYI-1009386
Names:
InChIKey: GAOALIHACLASSU-UHFFFAOYSA-N
SMILES: N#CC4=CCC(c3cc(N2CCN(Cc1ccc(CN)s1)CC2)[nH]n3)C=C4

Received at FYIcenter.com on: 2024-05-09

Molecule ID: FYI-1009386 Edit

Molecule Structure InChIKey: GAOALIHACLASSU-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CC4=CCC(c3cc(N2CCN(Cc1ccc(CN)s1)CC2)[nH]n3)C=C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1009386
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.6407   16.6473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   17.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   16.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   17.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   14.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   13.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   12.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   10.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   10.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   11.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    7.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548    7.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222    9.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   15.2550    0.0000 S   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  1  0  0  0  0
  9  8  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
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  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  1  0  0  0  0
 24 23  3  0  0  0  0
 25 22  2  0  0  0  0
 26 25  1  0  0  0  0
 26 19  1  0  0  0  0
 27  6  1  0  0  0  0
 27  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009386-3D
FYIcenter.com

 51 54  0  0  1  0  0  0  0  0999 V2000
    2.6773   -4.1783   -0.1446 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -3.3555   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830   -2.3637   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886   -1.0550    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    0.0252   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046   -0.4713    0.0502 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6299   -0.0835    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074   -0.4670    2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0363    0.1976    3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815    0.2290    4.8839 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -0.6937    5.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    0.0984    6.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650    1.0495    7.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8769    0.3766    8.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909   -0.6110    9.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170   -0.3735   10.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -1.5601   10.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017   -2.6800   10.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -4.1037   10.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -4.2569   12.3934 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239   -2.2722    9.3117 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    1.9878    6.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    1.3275    5.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179    0.8711    2.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    0.7416    1.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -1.9608   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414   -2.8205   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -0.7288    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    0.7367    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850    0.5859   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479    0.0453   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779   -1.1144    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011   -1.3417    6.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -1.3690    5.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.5882    7.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962    0.6708    5.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8014    0.6081   10.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9667   -4.7832   10.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.4056   10.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5890   -4.0057   12.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0076    2.5794    6.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5944    0.9359    6.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840    2.1168    4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    1.4321    3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1887   -2.3258   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168   -3.8809   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-15, 153👍, 0💬