Molecule FYI-1003410

A

Molecule Summary:

ID: FYI-1003410
Names:
InChIKey: RZEKVGVHFLEQIL-UHFFFAOYSA-N
SMILES: Cc3ccc(c1cc(C(F)(F)F)nn1c2ccc(S(N)(=O)=O)cc2)cc3

Received at FYIcenter.com on: 2023-06-14

Molecule ID: FYI-1003410 Edit

Molecule Structure InChIKey: RZEKVGVHFLEQIL-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc(c1cc(C(F)(F)F)nn1c2ccc(S(N)(=O)=O)cc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003410
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.0626    8.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8502    7.9394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1502    9.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5502    6.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6378    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    7.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6378    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    5.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    5.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    3.4225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    6.2071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  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
 15 14  2  0  0  0  0
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 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
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 22 16  1  0  0  0  0
 23 13  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003410-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    4.7676   -1.6195   -0.0537 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770   -1.1414    0.0590 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -2.7198   -1.0181 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -2.6771    1.1609 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701   -2.5060   -1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593   -0.3433    0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -0.6091    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -1.6491    0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -2.4846    1.4068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    0.6098   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119   -0.8476   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    1.8763   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    0.3453    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -1.0599    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.0736    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -2.0021   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.3212   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    2.5033    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    2.4740   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -0.1643    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -2.2401   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    4.3255   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    3.7278    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.6985   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -1.8842    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    5.6351   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    1.0660    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    0.8828    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -2.7316   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005    2.0620    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308    1.9975   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    0.5406    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -3.1494   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    4.2074    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    4.1532   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    6.2224   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    6.2376    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    5.4730   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -3.4879    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -2.0089    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  0  0  0  0
 19 24  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
$$$$

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2023-07-01, 1424👍, 0💬