Molecule FYI-1002867

A

Molecule Summary:

ID: FYI-1002867
Names:
InChIKey: QBFWPSYDISFIKC-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCCC(=O)O)c(SC1CCCCC1)cc2Cl

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

Molecule ID: FYI-1002867 Edit

Molecule Structure InChIKey: QBFWPSYDISFIKC-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCCC(=O)O)c(SC1CCCCC1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002867
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.6373   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    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
    1.2125    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    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
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  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  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  2  0  0  0  0
 20 19  1  0  0  0  0
 20  5  2  0  0  0  0
 21 20  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002867-3D
FYIcenter.com

 50 51  0     0  0  0  0  0  0999 V2000
   -4.3752    2.4035    0.3671 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3762    1.3980   -1.9997 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458   -0.7368    1.0435 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -1.7310   -2.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -1.9870    1.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193    0.3452    1.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515   -0.9562    2.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -1.6910    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -2.3118   -0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -1.0744   -0.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    1.7623   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    3.0816    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.8007   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    3.4407    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    2.1629    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    3.4715    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    0.7727   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -0.5834   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    1.6827   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -1.0294   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377   -0.1194    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    1.2367   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160   -1.5781   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -3.3148   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -2.7410   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -2.1138    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -1.5905    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.9491    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    3.0224    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    3.8983   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    0.8257   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    2.5383   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    2.7077    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    4.4172    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181    2.2428   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    1.3583    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.6641    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.3013    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    2.7411   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -2.0904    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -4.0754    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -3.7934   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -2.1246    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -1.9873   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -3.5442   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -2.8601    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -1.2728    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553   -2.0605   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5976   -0.4659   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.6020    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  2  0  0  0  0
  7 27  1  0  0  0  0
  7 50  1  0  0  0  0
  8 27  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 43  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
$$$$

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2023-05-09, 3086👍, 0💬