Molecule FYI-1004571

A

Molecule Summary:

ID: FYI-1004571
Names:
InChIKey: UDJOXWLOPNGASU-UHFFFAOYSA-N
SMILES: CCn2nc(C(=O)Nc1c(C)cc(C)nc1Cl)ccc2=O

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004571 Edit

Molecule Structure InChIKey: UDJOXWLOPNGASU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCn2nc(C(=O)Nc1c(C)cc(C)nc1Cl)ccc2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004571
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   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
    6.0623    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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  4  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
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004571-3D
FYIcenter.com

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.3615    0.6463    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.0463    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -0.6815   -1.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    0.0809   -2.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -0.4456   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.3073   -4.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.3248   -5.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    1.6572   -4.6659 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    2.4937   -5.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    2.5546   -6.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    1.8358   -7.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    3.3842   -7.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652    4.1595   -7.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    5.0553   -8.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8568    4.1534   -6.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028    3.3370   -5.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922    3.3673   -4.2519 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -1.7530   -3.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -2.4632   -2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -1.9490   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -2.6329   -0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    1.0941    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -0.0608    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    1.4361   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -0.8090    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    0.6687   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    1.9048   -3.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    1.4285   -6.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    1.0252   -7.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    2.5356   -7.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    3.4366   -8.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084    5.0490   -9.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636    4.7268   -9.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376    6.0845   -8.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -2.0817   -4.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -3.4277   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 32  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
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
$$$$

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2023-09-23, 2579👍, 0💬