Molecule FYI-1013749

A

Molecule Summary:

ID: FYI-1013749
Names:
InChIKey: RERIELSQMKIBDR-UHFFFAOYSA-N
SMILES: O=C(C1=COCCO1)N(CCn2cccn2)c4nc3c(Cl)cccc3s4

Received at FYIcenter.com on: 2025-01-23

Molecule ID: FYI-1013749 Edit

Molecule Structure InChIKey: RERIELSQMKIBDR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(C1=COCCO1)N(CCn2cccn2)c4nc3c(Cl)cccc3s4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013749
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.1499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9825    3.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.9793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    7.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5793    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
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 14 13  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013749-3D
FYIcenter.com

 41 44  0     0  0  0  0  0  0999 V2000
    1.2832    2.8936    1.8245 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    0.3903   -1.8521 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499   -0.6665   -1.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -0.2297    1.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -3.3234   -0.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.5764   -0.9123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -2.1241    0.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    0.6065    0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -1.6030    0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -2.5651   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -3.1620   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -0.2406   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -2.1294   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146    1.8659   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    1.9473   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -1.2362   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -1.6256    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    0.4378   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    0.0828    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087    3.0349    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    3.1538   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.0086    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -0.7150    2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0684   -0.7430    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3249    1.3029   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877    0.6813   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1675    0.9235    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.7845    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9237   -1.4059    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9712   -0.1713    0.8083 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 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 16  1  0  0  0  0
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 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
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 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 809👍, 0💬