Molecule FYI-1009005

A

Molecule Summary:

ID: FYI-1009005
Names:
InChIKey: KZHGNEQISTYYRV-UHFFFAOYSA-N
SMILES: COc3ccc(OC)c(Nc2cc(NCCc1cccs1)ncn2)c3

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009005 Edit

Molecule Structure InChIKey: KZHGNEQISTYYRV-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(OC)c(Nc2cc(NCCc1cccs1)ncn2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009005
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    4.9077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.9000    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 20  1  0  0  0  0
 25 16  2  0  0  0  0
 25 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009005-3D
FYIcenter.com

 45 47  0     0  0  0  0  0  0999 V2000
   -7.1013   -0.3319    0.0873 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -2.5396    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    2.9375    0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -0.7021   -0.7676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -0.8903   -0.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    0.4410   -2.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    0.3445   -1.8756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -1.7421    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -1.5219    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136   -0.4576    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -0.3377   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.3483    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -0.4313   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154   -0.8082   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -1.1839    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153    0.6995    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    1.0367    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    1.5860    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -0.6345    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    0.7505    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268    1.7021    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2598    1.2736    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    0.7393   -2.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -3.3141    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    3.7325    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -2.3799    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -2.2870   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7339   -1.4333    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -1.8591    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    0.8337    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    1.6499    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597   -1.2188    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108    1.1739    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0291    2.6874    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1730    1.8265    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    1.3636   -3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -4.3677    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009   -3.1585   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -3.1447    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    4.7811    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    3.5883    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    3.5666   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  2  0  0  0  0
  7 13  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1481👍, 0💬