Molecule FYI-1004772

A

Molecule Summary:

ID: FYI-1004772
Names:
InChIKey: CEHRXGZEXGZQPZ-WDFWOJRISA-N
SMILES: Cc2cc(/C(N)=N/OC(=O)N/C(=C/CN)C/C=C/C(=O)c1cncnc1N)no2

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004772 Edit

Molecule Structure InChIKey: CEHRXGZEXGZQPZ-WDFWOJRISA-N

Molecule Structure SMILES String: Cc2cc(/C(N)=N/OC(=O)N/C(=C/CN)C/C=C/C(=O)c1cncnc1N)no2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004772
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
   16.6344    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6955    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    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
    6.0621    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8281    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  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  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
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  2  0  0  0  0
 24 11  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  9  2  0  0  0  0
 28  4  2  0  0  0  0
 29 28  1  0  0  0  0
 29  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004772-3D
FYIcenter.com

 49 50  0  0  0  0  0  0  0  0999 V2000
    3.3025   -3.5142   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -3.9930   -2.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -4.3175   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -4.7093   -2.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -5.1620   -2.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -5.5617   -4.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -5.1166   -1.7788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -5.6641   -1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   -5.0830   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -3.8707   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -5.9776   -0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -7.3547    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -7.9520    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -9.4185    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -9.7809    1.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8346   -8.0828    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5461   -8.4071   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072   -8.1296   -2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1368   -8.5701   -3.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0734   -9.3371   -3.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068   -8.0502   -4.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1734   -7.8778   -5.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2185   -7.4039   -6.8628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0326   -7.1054   -7.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -7.2523   -6.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397   -7.7450   -5.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -7.9161   -5.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -4.6127   -4.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -4.1637   -3.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -3.3971   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -2.5447   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -4.2278   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -4.2893   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279   -5.1765   -4.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -5.4841   -4.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -5.5350    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -7.3247    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -9.6640   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076  -10.0285   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -9.3567    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047  -10.7872    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166   -7.4698    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058   -9.0096    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4840   -8.9379   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3126   -7.5819   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1456   -8.1183   -5.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0331   -6.7157   -8.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -7.6749   -5.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -8.8714   -4.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-05, 2934👍, 0💬