Molecule FYI-1002872

A

Molecule Summary:

ID: FYI-1002872
Names:
InChIKey: GKEVLRUIWRFAPB-UHFFFAOYSA-N
SMILES: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc2ccccc2

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002872 Edit

Molecule Structure InChIKey: GKEVLRUIWRFAPB-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002872
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 16 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002872-3D
FYIcenter.com

 50 51  0     0  0  0  0  0  0999 V2000
    2.9746   -3.5663   -0.3935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    0.3206   -1.7864 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633   -1.3710    0.9035 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    2.9587   -1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186   -0.3302    1.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -2.7554    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    2.7413    0.6328 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178   -1.2821   -0.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    4.3748    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    4.1136    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    0.8181   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.1346   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    3.5594    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.9301    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    0.4203    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    2.2687   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.3851   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -0.5977   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -1.4849   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.8827   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -1.1152   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    3.8848    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -2.4095   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -0.4958    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068   -3.0842    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773   -1.1706    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649   -2.4650    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    4.1413   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    5.4438    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    4.3530    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.7555    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    2.4867    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    3.7685    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    1.1754    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    2.0931    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -0.6956   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    0.6870   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -0.2799    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -1.6670   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -2.2351   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    3.6547   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    3.2941    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    4.9440    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -2.9032   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347    0.5113    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912   -0.5068   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843   -2.1641   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -4.0921   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -0.6886    2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8014   -2.9906    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 35  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 22  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
$$$$

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2023-05-09, 3270👍, 0💬