Molecule FYI-1009522

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A

Molecule Summary:

ID: FYI-1009522
Names:
InChIKey: OAZAOJROTBQBTQ-UHFFFAOYSA-N
SMILES: O=C(c2cc(c1cccs1)n[nH]2)N3CCCC3CO

Received at FYIcenter.com on: 2024-05-13

Molecule ID: FYI-1009522 Edit

Molecule Structure InChIKey: OAZAOJROTBQBTQ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(c2cc(c1cccs1)n[nH]2)N3CCCC3CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1009522
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    4.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    5.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467    5.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434    2.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434    2.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8434    4.4452    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  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
 19 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009522-3D
FYIcenter.com

 34 36  0     1  0  0  0  0  0999 V2000
   -4.5619    1.1358   -0.3241 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552   -2.4023    0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -1.6232   -1.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    0.2816   -0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516    1.0560   -1.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    1.1270   -0.9534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0393   -0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5517    1.2794    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    1.9355    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    1.5672    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -1.1636    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.5452   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.1002   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -0.7623   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    0.0624   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -0.0691    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -1.1051    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -0.9070    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8375    0.2727    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -0.3370   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.9036   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    1.1564    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    1.4969    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    3.0165    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.4903    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    2.2953   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -1.1037    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750   -1.1484    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -3.1030    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.7071    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    1.9352   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -1.9710    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571   -1.5947    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8431    0.6689    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
$$$$

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2024-05-16, 173👍, 0💬