Molecule FYI-1013919

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A

Molecule Summary:

ID: FYI-1013919
Names:
InChIKey: WWNUCVSRRUDYPP-UHFFFAOYSA-N
SMILES: CCOc3ccc2nc(SCCN1CCOCC1)[nH]c2c3

Received at FYIcenter.com on: 2025-02-13

Molecule ID: FYI-1013919 Edit

Molecule Structure InChIKey: WWNUCVSRRUDYPP-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOc3ccc2nc(SCCN1CCOCC1)[nH]c2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013919
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
   11.5904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    7.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.2331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.6372    0.0000 C   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  2  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  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  9  1  0  0  0  0
 20 19  1  0  0  0  0
 20  7  1  0  0  0  0
 21 20  2  0  0  0  0
 21  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013919-3D
FYIcenter.com

 42 44  0     0  0  0  0  0  0999 V2000
   -1.0536   -1.9895   -0.2549 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191    1.2092   -0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    0.6789   -0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977   -0.3046    0.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -1.5869   -0.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    0.2580    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434   -0.8900    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661    0.7508   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   -1.3336    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0684    0.2037    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231    1.8060   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -0.7215    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -1.0036   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.5953   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    0.5462    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -0.5987   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.7655    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    0.6234   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    1.7857    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -0.4995    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197   -0.1043    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966   -1.3883   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884   -1.6367    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134    1.2856   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    0.3284   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -1.8112   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -2.1144    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773   -0.2212    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9048    0.6649    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138    2.3220    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    2.5615   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    0.0360   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -0.2693    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -2.5596   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495   -1.5162   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    2.6740    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924    2.7243    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850   -1.1276   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513   -1.0705    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9134    0.5355    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775    0.4723   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6050   -0.9871    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$

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2025-02-16, 567👍, 0💬