Molecule FYI-1001007

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Molecule Summary:

ID: FYI-1001007
SMILES: CC1N=C(c2cc3ccccc3o2)N=C1c1ccco1

Received at FYIcenter.com on: 2021-09-30

Molecule ID: FYI-1001007 Edit

Molecule Structure SMILES String: CC1N=C(c2cc3ccccc3o2)N=C1c1ccco1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001007
FYIcenter.com

 20 23  0  0  0  0  0  0  0  0999 V2000
    9.4478    4.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354    4.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565    4.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    3.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    4.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    5.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    5.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    2.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    2.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295    1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9832    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990    2.2529    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  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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 15  2  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
 20 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001007-3D
FYIcenter.com

 32 35  0  0  1  0  0  0  0  0999 V2000
    0.8335    0.0593   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    0.0695    0.0213 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8468    1.2496   -0.7223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    0.7394   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    1.5351   -2.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    2.9104   -2.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    3.1764   -3.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    4.3307   -4.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311    4.1796   -5.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1198    2.9109   -5.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    1.7511   -5.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    1.9329   -4.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705    0.9381   -3.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -0.6258   -1.7516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950   -1.0526   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -2.4260   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -3.5855   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -4.6487   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -4.0751    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.7318    0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    0.9732    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -0.7956    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    0.0055   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    0.0878    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    3.6281   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    5.3205   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    5.0645   -5.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519    2.8219   -6.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824    0.7606   -5.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -3.6459   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -5.7017   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.4674    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-04-02, 3422👍, 0💬