Molecule FYI-1015414

A

Molecule Summary:

ID: FYI-1015414
Names:
InChIKey: DAGQKQAQMDLCIP-UHFFFAOYSA-N
SMILES: CCCNC2CN=C(C(=O)Nc1cc(Cl)ccc1O)C=N2

Received at FYIcenter.com on: 2025-09-01

Molecule ID: FYI-1015414 Edit

Molecule Structure InChIKey: DAGQKQAQMDLCIP-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCNC2CN=C(C(=O)Nc1cc(Cl)ccc1O)C=N2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015414
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   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  1  1  0  0  0  0
  5  4  1  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
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 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
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015414-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    5.5582   -1.6348    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -0.6906    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    0.1929   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    1.0711   -1.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    1.9449   -2.0364 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6518    1.2130   -3.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    0.4998   -4.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.1903   -4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    0.6430   -4.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    1.4525   -5.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -0.7086   -5.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -1.4305   -5.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -0.8030   -6.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -1.5589   -7.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -0.7593   -8.0900 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -2.9489   -7.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -3.5922   -6.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169   -2.8325   -5.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -3.4546   -5.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    2.5611   -3.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    2.9588   -2.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -2.2780    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -1.0749    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488   -2.2774    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -0.0747    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -1.2821    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941   -0.4619   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    0.7893    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    1.6788   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    2.4860   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    0.4918   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    1.9356   -3.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -1.2540   -4.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    0.2759   -6.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -3.5295   -7.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -4.6767   -6.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -4.4171   -5.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    3.2262   -3.9834 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 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  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  2  0  0  0  0
 20 38  1  0  0  0  0
M  END
$$$$

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2025-11-06, 415👍, 0💬