Molecule FYI-1002597

A

Molecule Summary:

ID: FYI-1002597
Names:
InChIKey: BVMMMLLTDUAVFA-UHFFFAOYSA-N
SMILES: COc3cc2ncnc(Nc1c(F)ccc(O)c1C)c2cc3OC

Received at FYIcenter.com on: 2023-04-11

Molecule ID: FYI-1002597 Edit

Molecule Structure InChIKey: BVMMMLLTDUAVFA-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc2ncnc(Nc1c(F)ccc(O)c1C)c2cc3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1002597
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.6996    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   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
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 F   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
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    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  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
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  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 16  2  0  0  0  0
 18 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 20  5  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002597-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    1.9852    1.7322   -1.4163 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -2.4067   -0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227   -0.3840   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810   -1.8717    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.2237    0.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    1.9982    0.8495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.6971    0.8297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    0.4226    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.7647    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -0.1538   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    1.4540    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -1.0699    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -0.8734   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -1.1494   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    1.1499    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -0.1364   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    0.8458   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   -0.9864    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -2.1457    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    0.9292   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439    0.0132   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    2.9016    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -3.3118    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515   -0.1959   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797   -1.1103    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -1.6808   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    1.9305    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.8558    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -2.7194    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -1.7149    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    1.7077   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    0.0903   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    3.9050    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441   -1.6573    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -2.9322    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -3.4743    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404   -4.2676    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175   -0.4383   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -0.8612   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359    0.8462   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  2  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$

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2023-04-17, 449👍, 0💬