Molecule FYI-1007100

A

Molecule Summary:

ID: FYI-1007100
Names:
InChIKey: KYYQQUMRDHRVOC-SFHVURJKSA-N
SMILES: O=C(NCCS)[C@@H]1CCCN1C(=O)c3cccc(Oc2ccccc2)c3

Received at FYIcenter.com on: 2024-01-30

Molecule ID: FYI-1007100 Edit

Molecule Structure InChIKey: KYYQQUMRDHRVOC-SFHVURJKSA-N

Molecule Structure SMILES String: O=C(NCCS)[C@@H]1CCCN1C(=O)c3cccc(Oc2ccccc2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007100
FYIcenter.com

 26 28  0  0  1  0  0  0  0  0999 V2000
    1.4625    2.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    5.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    8.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   10.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   11.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   12.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   14.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   14.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   13.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   12.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    9.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    4.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    6.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    5.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    3.9832    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  1  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  2  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 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 12  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 10  1  0  0  0  0
 23  9  2  0  0  0  0
 24  8  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007100-3D
FYIcenter.com

 48 50  0  0  1  0  0  0  0  0999 V2000
    2.0430   -0.7979   -1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -0.3167   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -1.0597    0.7062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -2.4189    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784   -3.4896    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -3.5291    1.0506 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    1.1652   -0.4406 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4958    1.3184    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    2.8210    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    3.4114    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    2.2900    0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    2.6425    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    3.8173   -0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.5919    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    0.4896    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.5749    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -0.4751    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.7375   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014    0.9935   -1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    0.3597   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581   -0.0160    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977   -0.7452    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8594   -1.0327    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883   -0.5801   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292    0.1135   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    1.7526   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -0.6471    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -2.4797    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -2.5964    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -3.3106   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -4.4727    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -2.2839    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.4318   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703    0.7520   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    1.0033    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    3.1137   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048    3.1596    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    4.1214   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.9272    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    0.4346    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -1.4808    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -1.3301    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    0.2225    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301   -1.0902    2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7468   -1.5997    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4523   -0.7771   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936    0.4523   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    2.6701   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  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
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  6  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  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 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
$$$$

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2024-02-11, 213👍, 0💬