Molecule FYI-1005313

A

Molecule Summary:

ID: FYI-1005313
Names:
InChIKey: GYCJYHNPBXBWTR-UHFFFAOYSA-N
SMILES: O=C(c1cccnc1)N3N=C(c2ccc(O)cc2)CC3c4ccc(Cl)cc4Cl

Received at FYIcenter.com on: 2023-10-24

Molecule ID: FYI-1005313 Edit

Molecule Structure InChIKey: GYCJYHNPBXBWTR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(c1cccnc1)N3N=C(c2ccc(O)cc2)CC3c4ccc(Cl)cc4Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1005313
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.9123    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123   10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    8.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    5.8620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    4.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7847    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4380    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1846    4.8232    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   12.2849    0.0000 O   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
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 14 16  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 13 25  1  0  0  0  0
 13 21  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005313-3D
FYIcenter.com

 43 46  0     1  0  0  0  0  0999 V2000
    3.2925   -2.2451   -2.5590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4425   -2.6443    2.3590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    2.0525   -1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3098   -2.6433    0.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    0.6517   -0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095    0.5320   -0.2931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    5.2515   -0.5287 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.6044   -1.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1656   -1.5332   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -0.6813   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -1.1319   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -1.1971   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    1.8725   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.8797   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262   -0.8523    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -2.5042   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -0.3760    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    3.0432   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -2.3477   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406   -1.3201    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.0678    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533   -2.9901   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -0.8617    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   -2.1688    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    3.0696    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    4.1495   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    4.1857    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    5.2409    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -0.3800   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -2.4881   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -1.7046   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -0.2915    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -3.1702   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4279   -0.2122    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4588    4.1874   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8127   -1.9424    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4 24  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  7 26  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 17 34  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  2  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
$$$$

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2023-11-02, 1487👍, 0💬